97
Coordinates from ORCA-job orca E -6651.470069880696
  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      -2.370309      2.668021      2.208217
97
Coordinates from ORCA-job orca E -6651.509040568508
  N      -2.399285      3.253141      5.969026
  Mo     -2.625368      1.430260      5.144704
  N      -3.141457      0.365936      6.726099
  C      -2.174791      0.053162      7.767733
  C      -1.195328      1.203088      7.973105
  N      -0.551171      1.598862      6.712518
  C      -0.096111      2.988051      6.739310
  C      -1.078052      3.829731      5.891482
  C       0.472769      0.664504      6.248067
  C       0.164681      0.415488      4.758261
  N      -1.233747      0.088536      4.722364
  H      -0.736240      3.822988      4.847112
  H      -1.062020      4.869593      6.241302
  H       0.908289      3.080997      6.317984
  H      -0.072974      3.367153      7.767902
  H       0.795871     -0.382331      4.347101
  H       0.353748      1.339886      4.190550
  H       0.384472     -0.285568      6.784821
  H       1.484854      1.058458      6.392001
  H      -2.671921     -0.140845      8.729042
  H      -1.635049     -0.871005      7.489766
  H      -1.769180      2.059735      8.342148
  H      -0.441526      0.925971      8.725601
  C      -3.334224      4.056619      6.724388
  C      -3.673167      5.416087      6.049224
  O      -4.808822      5.326518      5.181451
  C      -4.603018      5.203255      3.851180
  O      -3.503578      5.296379      3.324506
  C      -5.876546      4.967338      3.129064
  N      -6.734719      4.127711      3.709660
  C      -7.894324      3.918294      3.070473
  N      -8.300577      4.462129      1.945669
  C      -7.452045      5.337995      1.341340
  C      -7.846714      5.959970      0.140047
  C      -6.996105      6.842360     -0.483758
  C      -5.733109      7.133123      0.066158
  C      -5.321415      6.544607      1.239191
  C      -6.167065      5.629047      1.903446
  C      -1.550763     -1.303159      4.520696
  C      -1.914213     -1.592922      3.036478
  O      -2.293990     -0.406138      2.333206
  C      -3.318943      0.330142      2.855993
  O      -3.961780     -0.102392      3.853289
  C      -3.907452      1.239362      1.826689
  N      -5.187952      1.515259      2.105170
  C      -5.864397      2.319713      1.282114
  N      -5.414425      2.904725      0.201519
  C      -4.125104      2.641734     -0.141192
  C      -3.627179      3.262144     -1.305623
  C      -2.343074      3.012940     -1.724553
  C      -1.523749      2.136550     -0.991416
  C      -1.982470      1.523485      0.156349
  C      -3.295773      1.756828      0.627159
  C      -4.326278     -0.459806      6.832498
  C      -5.342341      0.007843      7.894254
  O      -5.834104      1.326471      7.647713
  C      -6.780764      1.480109      6.697034
  O      -7.165666      0.564952      5.981528
  C      -7.307587      2.864916      6.691744
  N      -6.492710      3.787092      7.201365
  C      -6.961829      5.039936      7.277081
  N      -8.139695      5.474917      6.899044
  C      -8.998857      4.556063      6.387082
  C     -10.287936      4.969071      5.988639
  C     -11.186290      4.046173      5.507512
  C     -10.832863      2.686598      5.408492
  C      -9.579396      2.254238      5.778024
  C      -8.629051      3.176815      6.267715
  H      -2.917611      4.301094      7.717813
  H      -4.279665      3.519592      6.867014
  H      -2.826109      5.789117      5.460492
  H      -3.954930      6.152220      6.808590
  H      -8.569500      3.202464      3.541017
  H      -8.824059      5.719302     -0.261890
  H      -7.297790      7.322835     -1.408120
  H      -5.077487      7.832574     -0.440965
  H      -4.344896      6.763003      1.654188
  H      -2.417349     -1.566013      5.139298
  H      -0.704550     -1.946426      4.799350
  H      -2.733813     -2.321033      2.983963
  H      -1.052759     -1.958122      2.470263
  H      -6.899586      2.489871      1.551878
  H      -4.298199      3.925675     -1.843441
  H      -1.960100      3.485906     -2.622252
  H      -0.512577      1.942265     -1.332108
  H      -1.330899      0.853134      0.697948
  H      -4.846136     -0.466866      5.868713
  H      -4.062770     -1.499072      7.094975
  H      -6.181665     -0.698990      7.899550
  H      -4.894141      0.073938      8.889908
  H      -6.282303      5.774051      7.708617
  H     -10.538416      6.019127      6.086211
  H     -12.179748      4.360858      5.207192
  H     -11.558024      1.971230      5.036241
  H      -9.304705      1.209456      5.693014
  N      -2.375341      2.311898      3.294937
  H      -2.243018      2.757923      2.393727
97
Coordinates from ORCA-job orca E -6651.534682870932
  N      -2.351139      3.254418      5.982484
  Mo     -2.583890      1.448901      5.155457
  N      -3.120535      0.383095      6.733687
  C      -2.149487      0.057821      7.773500
  C      -1.159082      1.194672      7.979741
  N      -0.509636      1.589277      6.713929
  C      -0.045212      2.982535      6.740625
  C      -1.027266      3.827662      5.898539
  C       0.501006      0.642928      6.235834
  C       0.180279      0.405865      4.746214
  N      -1.219845      0.085478      4.715240
  H      -0.691092      3.822963      4.847617
  H      -1.011729      4.869546      6.249691
  H       0.961209      3.069639      6.315981
  H      -0.015202      3.356348      7.773722
  H       0.800042     -0.397827      4.323427
  H       0.376172      1.333996      4.180937
  H       0.406317     -0.311268      6.769828
  H       1.519525      1.028244      6.378058
  H      -2.648155     -0.135281      8.737024
  H      -1.621342     -0.874133      7.490868
  H      -1.720337      2.060792      8.352300
  H      -0.403387      0.909404      8.730567
  C      -3.309710      4.034658      6.742553
  C      -3.669928      5.388201      6.083479
  O      -4.805480      5.292958      5.207420
  C      -4.591794      5.180857      3.877267
  O      -3.499185      5.261566      3.341419
  C      -5.884458      4.960643      3.155551
  N      -6.749940      4.140571      3.744615
  C      -7.929654      3.938882      3.109633
  N      -8.336138      4.488239      1.978060
  C      -7.467662      5.344188      1.366640
  C      -7.854702      5.965590      0.155732
  C      -6.986485      6.825995     -0.481443
  C      -5.708903      7.097916      0.064279
  C      -5.303202      6.512844      1.245364
  C      -6.169479      5.617518      1.923815
  C      -1.569599     -1.303954      4.506198
  C      -1.947137     -1.580141      3.024583
  O      -2.315503     -0.384772      2.308081
  C      -3.313923      0.367692      2.836364
  O      -3.935506     -0.025441      3.871780
  C      -3.909858      1.279823      1.792196
  N      -5.176241      1.579181      2.082572
  C      -5.854418      2.389239      1.244801
  N      -5.397128      2.959278      0.146189
  C      -4.109717      2.665622     -0.194928
  C      -3.592979      3.265646     -1.369350
  C      -2.308488      2.985056     -1.783447
  C      -1.504661      2.096476     -1.034110
  C      -1.979787      1.504328      0.123117
  C      -3.293106      1.771983      0.583957
  C      -4.327534     -0.429572      6.827437
  C      -5.335994      0.036101      7.893601
  O      -5.835061      1.364966      7.673477
  C      -6.800124      1.505626      6.732206
  O      -7.181856      0.587934      6.025936
  C      -7.351878      2.898936      6.716875
  N      -6.553239      3.844143      7.201824
  C      -7.039015      5.104571      7.249104
  N      -8.231882      5.515274      6.862783
  C      -9.075900      4.562266      6.375177
  C     -10.376209      4.944684      5.964448
  C     -11.260603      3.993665      5.501442
  C     -10.881976      2.631903      5.431762
  C      -9.618519      2.227052      5.812524
  C      -8.681173      3.180854      6.286655
  H      -2.901189      4.272616      7.744183
  H      -4.247978      3.476997      6.878541
  H      -2.823289      5.783971      5.506510
  H      -3.971351      6.107969      6.856262
  H      -8.616463      3.236379      3.595246
  H      -8.843226      5.739121     -0.243637
  H      -7.283521      7.305276     -1.415283
  H      -5.037727      7.782594     -0.455615
  H      -4.315952      6.718140      1.654983
  H      -2.435292     -1.557765      5.130400
  H      -0.730580     -1.963421      4.779472
  H      -2.779909     -2.297107      2.980177
  H      -1.094098     -1.962611      2.452613
  H      -6.893286      2.588988      1.524330
  H      -4.252458      3.941389     -1.916843
  H      -1.910904      3.443160     -2.689876
  H      -0.490687      1.876558     -1.370591
  H      -1.340902      0.824096      0.681086
  H      -4.846675     -0.425923      5.862027
  H      -4.072777     -1.475634      7.080511
  H      -6.178340     -0.670985      7.893110
  H      -4.881112      0.084774      8.890645
  H      -6.359151      5.861702      7.656616
  H     -10.646134      5.998268      6.037470
  H     -12.264123      4.287400      5.190905
  H     -11.598259      1.892730      5.071389
  H      -9.325943      1.181286      5.748226
  N      -2.319919      2.300020      3.411179
  H      -2.189979      2.747782      2.504821
97
Coordinates from ORCA-job orca E -6651.549930450116
  N      -2.364156      3.252199      5.990248
  Mo     -2.559855      1.457912      5.157824
  N      -3.107345      0.380174      6.736527
  C      -2.131893      0.062696      7.775974
  C      -1.153677      1.208233      7.982858
  N      -0.500905      1.613518      6.717042
  C      -0.056971      3.018140      6.746442
  C      -1.051947      3.848552      5.907455
  C       0.517991      0.675400      6.233688
  C       0.199534      0.436914      4.743819
  N      -1.193515      0.094876      4.711724
  H      -0.717562      3.853820      4.854758
  H      -1.060647      4.891344      6.259961
  H       0.950616      3.118411      6.325427
  H      -0.033461      3.384870      7.782790
  H       0.827040     -0.360494      4.317792
  H       0.386129      1.368428      4.178520
  H       0.432332     -0.280828      6.766763
  H       1.532351      1.072820      6.380568
  H      -2.630358     -0.136125      8.739682
  H      -1.597474     -0.866434      7.493470
  H      -1.720136      2.072211      8.353723
  H      -0.394292      0.932605      8.734336
  C      -3.359789      3.991247      6.746814
  C      -3.742855      5.338666      6.101272
  O      -4.863471      5.234330      5.200724
  C      -4.620186      5.143331      3.875410
  O      -3.522114      5.218368      3.354672
  C      -5.914717      4.953558      3.127108
  N      -6.801920      4.147498      3.694714
  C      -7.978775      3.967399      3.036724
  N      -8.357396      4.534458      1.902499
  C      -7.458240      5.374855      1.312756
  C      -7.809659      6.006031      0.093850
  C      -6.911158      6.845733     -0.528805
  C      -5.635488      7.089199      0.040310
  C      -5.264332      6.497421      1.229969
  C      -6.164099      5.620801      1.893023
  C      -1.545092     -1.295817      4.501431
  C      -1.926699     -1.570592      3.022607
  O      -2.308801     -0.376290      2.291237
  C      -3.296105      0.375692      2.814830
  O      -3.888245      0.013971      3.882318
  C      -3.928575      1.268115      1.768119
  N      -5.188569      1.546507      2.073676
  C      -5.894005      2.330842      1.224826
  N      -5.454824      2.894435      0.113031
  C      -4.163003      2.618439     -0.229203
  C      -3.655304      3.214377     -1.411223
  C      -2.365495      2.950160     -1.822848
  C      -1.543564      2.082980     -1.063153
  C      -2.006817      1.496789      0.101522
  C      -3.326169      1.749690      0.555975
  C      -4.316626     -0.437325      6.817491
  C      -5.320412      0.002589      7.892589
  O      -5.826501      1.340652      7.717773
  C      -6.787844      1.503785      6.773753
  O      -7.150133      0.619651      6.020337
  C      -7.347476      2.902745      6.807238
  N      -6.569598      3.824660      7.355267
  C      -7.058688      5.086717      7.434186
  N      -8.239572      5.512833      7.023711
  C      -9.061869      4.575531      6.469299
  C     -10.346550      4.975154      6.022858
  C     -11.210640      4.045168      5.484025
  C     -10.826107      2.686082      5.370621
  C      -9.577830      2.264765      5.784301
  C      -8.661758      3.198595      6.339245
  H      -2.973128      4.224532      7.759313
  H      -4.282186      3.402396      6.865697
  H      -2.893929      5.765950      5.550030
  H      -4.077028      6.036357      6.881407
  H      -8.685977      3.276485      3.510829
  H      -8.796452      5.800367     -0.324108
  H      -7.180805      7.330686     -1.469446
  H      -4.939549      7.758868     -0.469133
  H      -4.279286      6.682311      1.656293
  H      -2.404324     -1.556410      5.131238
  H      -0.701764     -1.952392      4.773170
  H      -2.755886     -2.292199      2.981003
  H      -1.074521     -1.951566      2.447780
  H      -6.934752      2.520133      1.512390
  H      -4.326772      3.875363     -1.964104
  H      -1.975294      3.405625     -2.735200
  H      -0.524849      1.876997     -1.398184
  H      -1.356254      0.835644      0.670848
  H      -4.831755     -0.421900      5.850313
  H      -4.058689     -1.487442      7.053341
  H      -6.159483     -0.708811      7.876066
  H      -4.863721      0.025253      8.890576
  H      -6.391719      5.826490      7.891527
  H     -10.620517      6.026240      6.128550
  H     -12.201952      4.353206      5.145091
  H     -11.526534      1.962808      4.948347
  H      -9.281374      1.222434      5.684431
  N      -2.298081      2.274296      3.514324
  H      -2.187887      2.717130      2.601107
97
Coordinates from ORCA-job orca E -6651.557239803081
  N      -2.287184      3.270440      6.007240
  Mo     -2.508932      1.489760      5.162728
  N      -3.089392      0.421255      6.753874
  C      -2.108678      0.097184      7.785524
  C      -1.103174      1.222469      7.970390
  N      -0.446328      1.606204      6.696411
  C       0.021187      3.005902      6.717442
  C      -0.973616      3.854107      5.899687
  C       0.545871      0.641014      6.203743
  C       0.207213      0.395794      4.719780
  N      -1.189584      0.076860      4.705620
  H      -0.660244      3.862563      4.840753
  H      -0.968256      4.895766      6.256609
  H       1.026711      3.085742      6.287179
  H       0.063885      3.365699      7.755362
  H       0.813952     -0.417800      4.292951
  H       0.407643      1.318133      4.143450
  H       0.443939     -0.308441      6.745393
  H       1.569202      1.018949      6.342455
  H      -2.600290     -0.083380      8.756778
  H      -1.597092     -0.846305      7.507982
  H      -1.642362      2.105316      8.336694
  H      -0.341983      0.939324      8.717174
  C      -3.272475      3.995522      6.789415
  C      -3.666293      5.350950      6.178733
  O      -4.799524      5.255697      5.291247
  C      -4.568853      5.180343      3.965222
  O      -3.475834      5.227901      3.431254
  C      -5.881246      5.026073      3.231801
  N      -6.781670      4.249506      3.815417
  C      -7.967023      4.090536      3.168214
  N      -8.340902      4.656409      2.034115
  C      -7.424068      5.463907      1.426453
  C      -7.767198      6.083940      0.199803
  C      -6.850717      6.884726     -0.445393
  C      -5.564436      7.100986      0.109136
  C      -5.201710      6.521564      1.306587
  C      -6.120894      5.683810      1.991319
  C      -1.589048     -1.301452      4.509371
  C      -2.007427     -1.575155      3.041267
  O      -2.379048     -0.377949      2.294554
  C      -3.323077      0.413575      2.818084
  O      -3.877367      0.116009      3.926612
  C      -3.978511      1.304626      1.783999
  N      -5.219226      1.613516      2.124778
  C      -5.933029      2.392616      1.276175
  N      -5.509572      2.927933      0.146356
  C      -4.230853      2.625645     -0.220411
  C      -3.733162      3.199155     -1.417249
  C      -2.456240      2.908873     -1.846764
  C      -1.633676      2.038777     -1.091858
  C      -2.083736      1.474812      0.086442
  C      -3.392181      1.754523      0.557991
  C      -4.308997     -0.380131      6.852805
  C      -5.302309      0.078727      7.924724
  O      -5.826021      1.407232      7.712105
  C      -6.807690      1.493524      6.778420
  O      -7.170422      0.556016      6.093559
  C      -7.395478      2.884415      6.723108
  N      -6.628797      3.862199      7.178681
  C      -7.137438      5.118797      7.141956
  N      -8.326377      5.486950      6.705405
  C      -9.136948      4.489896      6.246785
  C     -10.428244      4.829763      5.772210
  C     -11.279425      3.844573      5.320717
  C     -10.874192      2.487552      5.325355
  C      -9.619101      2.122980      5.768762
  C      -8.716797      3.114987      6.237789
  H      -2.872842      4.208032      7.801863
  H      -4.188060      3.400418      6.917254
  H      -2.826189      5.796637      5.629206
  H      -3.995602      6.028835      6.977488
  H      -8.686259      3.426826      3.658692
  H      -8.762209      5.898538     -0.206734
  H      -7.113527      7.359390     -1.392554
  H      -4.854448      7.740808     -0.417921
  H      -4.209336      6.687065      1.722293
  H      -2.438792     -1.538172      5.160968
  H      -0.759265     -1.980373      4.769621
  H      -2.855122     -2.275114      3.016814
  H      -1.178341     -1.983284      2.452297
  H      -6.959573      2.613590      1.587525
  H      -4.400768      3.866605     -1.965087
  H      -2.074499      3.347691     -2.770105
  H      -0.624832      1.814036     -1.442514
  H      -1.433586      0.813530      0.654134
  H      -4.828146     -0.382304      5.888205
  H      -4.052825     -1.427821      7.103937
  H      -6.137249     -0.637522      7.935448
  H      -4.838749      0.127450      8.918431
  H      -6.476915      5.907326      7.516920
  H     -10.716617      5.881719      5.784830
  H     -12.275188      4.107200      4.959182
  H     -11.564004      1.720290      4.969723
  H      -9.307404      1.080970      5.757559
  N      -2.234023      2.277398      3.566844
  H      -2.140627      2.710718      2.647176
97
Coordinates from ORCA-job orca E -6651.563324184768
  N      -2.334619      3.272501      5.985915
  Mo     -2.489127      1.500779      5.111427
  N      -3.126182      0.411946      6.688853
  C      -2.159169      0.095767      7.734637
  C      -1.170113      1.233235      7.942884
  N      -0.481720      1.634405      6.689046
  C      -0.040504      3.044893      6.729774
  C      -1.034898      3.886643      5.905498
  C       0.534208      0.681088      6.215944
  C       0.235509      0.427043      4.726658
  N      -1.153294      0.084129      4.680704
  H      -0.704771      3.916216      4.852343
  H      -1.061009      4.924172      6.273870
  H       0.974568      3.141057      6.326160
  H      -0.026445      3.390247      7.773267
  H       0.864708     -0.378548      4.316247
  H       0.437678      1.350195      4.151625
  H       0.429422     -0.268460      6.756398
  H       1.547653      1.073753      6.385455
  H      -2.665457     -0.091262      8.697537
  H      -1.633646     -0.843271      7.467120
  H      -1.724482      2.110633      8.298359
  H      -0.421453      0.959592      8.705734
  C      -3.363891      3.948379      6.753408
  C      -3.797244      5.295111      6.157205
  O      -4.902952      5.161458      5.238262
  C      -4.640112      5.113959      3.918886
  O      -3.537076      5.193167      3.408352
  C      -5.936721      4.938146      3.156696
  N      -6.832547      4.141872      3.719762
  C      -7.997438      3.955360      3.046460
  N      -8.356891      4.512286      1.906117
  C      -7.443318      5.336596      1.316568
  C      -7.769728      5.941036      0.078324
  C      -6.854541      6.753488     -0.552335
  C      -5.587158      6.999158      0.030095
  C      -5.242526      6.437575      1.240569
  C      -6.160077      5.586996      1.908930
  C      -1.544990     -1.292160      4.475893
  C      -1.937999     -1.568409      3.002684
  O      -2.312871     -0.375682      2.239445
  C      -3.259052      0.418346      2.733408
  O      -3.803281      0.161015      3.858465
  C      -3.920623      1.297267      1.696608
  N      -5.170277      1.592916      2.012150
  C      -5.872999      2.348073      1.132691
  N      -5.425789      2.878751      0.011848
  C      -4.132653      2.599312     -0.317085
  C      -3.603876      3.177812     -1.497674
  C      -2.309786      2.907557     -1.881510
  C      -1.497634      2.054944     -1.097443
  C      -1.975556      1.487655      0.065736
  C      -3.304611      1.746516      0.490183
  C      -4.342822     -0.393300      6.767840
  C      -5.322807      0.018025      7.869258
  O      -5.844559      1.361906      7.752232
  C      -6.836217      1.530751      6.842068
  O      -7.206297      0.666205      6.069742
  C      -7.416182      2.925360      6.930704
  N      -6.650240      3.839011      7.504313
  C      -7.144837      5.097824      7.589273
  N      -8.319110      5.523523      7.173531
  C      -9.129334      4.591953      6.593565
  C     -10.402611      5.001164      6.127115
  C     -11.250844      4.086488      5.543940
  C     -10.859118      2.733982      5.404202
  C      -9.621483      2.304623      5.836646
  C      -8.723795      3.222561      6.442090
  H      -3.001027      4.155192      7.781575
  H      -4.255665      3.314016      6.851254
  H      -2.964437      5.792306      5.642559
  H      -4.180781      5.939692      6.958976
  H      -8.710702      3.275287      3.522221
  H      -8.750598      5.732295     -0.349590
  H      -7.103731      7.214846     -1.509177
  H      -4.878404      7.649077     -0.485268
  H      -4.265152      6.628351      1.679379
  H      -2.399570     -1.539117      5.117525
  H      -0.715359     -1.967407      4.747966
  H      -2.779117     -2.274876      2.957701
  H      -1.097604     -1.969379      2.425652
  H      -6.909817      2.555908      1.410152
  H      -4.260345      3.834486     -2.069419
  H      -1.904136      3.350619     -2.792012
  H      -0.474339      1.847951     -1.414008
  H      -1.333102      0.842136      0.658878
  H      -4.862719     -0.369332      5.804290
  H      -4.083276     -1.448657      6.984394
  H      -6.160039     -0.695260      7.858750
  H      -4.845300      0.009195      8.857333
  H      -6.482357      5.834440      8.053997
  H     -10.678498      6.048936      6.249699
  H     -12.232203      4.402253      5.186994
  H     -11.545407      2.022209      4.943245
  H      -9.320555      1.267365      5.712429
  N      -2.168946      2.295513      3.546417
  H      -2.078937      2.728513      2.625185
97
Coordinates from ORCA-job orca E -6651.569168168957
  N      -2.333803      3.271198      5.976860
  Mo     -2.454316      1.493719      5.103129
  N      -3.113556      0.416410      6.694330
  C      -2.137464      0.127792      7.739703
  C      -1.151526      1.273028      7.923199
  N      -0.461518      1.658940      6.664174
  C      -0.031656      3.074933      6.688133
  C      -1.045451      3.905604      5.875746
  C       0.559937      0.701271      6.206790
  C       0.261523      0.408592      4.725965
  N      -1.124898      0.056603      4.689639
  H      -0.730703      3.937789      4.818385
  H      -1.082021      4.943638      6.242208
  H       0.980425      3.172695      6.277544
  H      -0.010250      3.423961      7.730487
  H       0.896812     -0.402296      4.334960
  H       0.458230      1.317894      4.127465
  H       0.458236     -0.235283      6.769997
  H       1.570472      1.103461      6.372109
  H      -2.634320     -0.042518      8.710557
  H      -1.607467     -0.814074      7.490011
  H      -1.706691      2.155195      8.264162
  H      -0.399887      1.017607      8.689549
  C      -3.367369      3.922261      6.756366
  C      -3.825258      5.266872      6.173262
  O      -4.928934      5.122772      5.251472
  C      -4.665828      5.092935      3.931527
  O      -3.559605      5.171679      3.426384
  C      -5.963166      4.975244      3.158513
  N      -6.890554      4.200542      3.703001
  C      -8.055882      4.065613      3.021043
  N      -8.389716      4.654590      1.890142
  C      -7.444446      5.453685      1.315800
  C      -7.742188      6.083335      0.083371
  C      -6.793565      6.865793     -0.535380
  C      -5.521314      7.056817      0.054955
  C      -5.204422      6.471259      1.261745
  C      -6.155910      5.648940      1.917366
  C      -1.524429     -1.317439      4.508709
  C      -1.939710     -1.618465      3.046274
  O      -2.331015     -0.441322      2.261854
  C      -3.258196      0.371097      2.746102
  O      -3.765582      0.172991      3.900845
  C      -3.942935      1.243553      1.726402
  N      -5.186642      1.534797      2.071913
  C      -5.911259      2.280470      1.204443
  N      -5.488618      2.812125      0.075718
  C      -4.199307      2.550162     -0.278136
  C      -3.696239      3.143227     -1.462080
  C      -2.404380      2.893249     -1.864391
  C      -1.568324      2.049086     -1.096379
  C      -2.020452      1.467919      0.069832
  C      -3.348041      1.703470      0.513112
  C      -4.319994     -0.396532      6.786905
  C      -5.298973      0.010185      7.889605
  O      -5.839169      1.346503      7.765018
  C      -6.832143      1.503091      6.856468
  O      -7.189984      0.634863      6.081356
  C      -7.421164      2.893202      6.939185
  N      -6.670829      3.809980      7.531114
  C      -7.169446      5.067880      7.596709
  N      -8.331334      5.490395      7.147047
  C      -9.125184      4.557635      6.547228
  C     -10.383247      4.966964      6.041962
  C     -11.212922      4.052234      5.433061
  C     -10.816793      2.700215      5.307452
  C      -9.593663      2.271006      5.779210
  C      -8.714999      3.188345      6.411584
  H      -3.004168      4.126595      7.785540
  H      -4.245499      3.269395      6.857727
  H      -3.002660      5.790041      5.667803
  H      -4.220928      5.893279      6.982255
  H      -8.795071      3.403492      3.482950
  H      -8.728032      5.915963     -0.350893
  H      -7.019963      7.345237     -1.488804
  H      -4.786117      7.684407     -0.450618
  H      -4.223399      6.622129      1.707106
  H      -2.367606     -1.556149      5.168948
  H      -0.693401     -1.993377      4.776379
  H      -2.781046     -2.325562      3.018249
  H      -1.108449     -2.026735      2.461436
  H      -6.944531      2.479053      1.500309
  H      -4.367891      3.796461     -2.020227
  H      -2.017205      3.347960     -2.777079
  H      -0.546610      1.860667     -1.428746
  H      -1.358868      0.831141      0.651132
  H      -4.839896     -0.387850      5.822757
  H      -4.051428     -1.448629      7.012206
  H      -6.126498     -0.714164      7.892588
  H      -4.817569      0.016179      8.875779
  H      -6.523284      5.807335      8.079123
  H     -10.661748      6.015001      6.154635
  H     -12.182206      4.367720      5.044666
  H     -11.487772      1.988109      4.825239
  H      -9.289588      1.233699      5.664739
  N      -2.117008      2.286769      3.512163
  H      -2.048279      2.704344      2.581615
97
Coordinates from ORCA-job orca E -6651.573976947687
  N      -2.313423      3.285000      5.980653
  Mo     -2.418272      1.515782      5.081578
  N      -3.128635      0.439870      6.663279
  C      -2.151653      0.149339      7.707896
  C      -1.153806      1.283257      7.890727
  N      -0.451316      1.661366      6.635022
  C      -0.009006      3.074744      6.666362
  C      -1.025698      3.921683      5.875852
  C       0.566284      0.690934      6.190521
  C       0.272907      0.378867      4.715019
  N      -1.117147      0.041724      4.674536
  H      -0.722760      3.968249      4.816081
  H      -1.056688      4.954153      6.258385
  H       1.002892      3.164386      6.253578
  H       0.022200      3.411230      7.712987
  H       0.904876     -0.442672      4.340242
  H       0.481047      1.276660      4.103124
  H       0.450573     -0.236482      6.766288
  H       1.578397      1.086544      6.362301
  H      -2.645420     -0.011989      8.681972
  H      -1.628914     -0.798506      7.463695
  H      -1.698707      2.172365      8.229058
  H      -0.407482      1.021749      8.660398
  C      -3.338962      3.921682      6.780783
  C      -3.808081      5.271305      6.221248
  O      -4.913669      5.134223      5.301978
  C      -4.652980      5.128641      3.982033
  O      -3.546181      5.208678      3.478538
  C      -5.946622      4.993629      3.208920
  N      -6.873271      4.224776      3.763688
  C      -8.035986      4.073691      3.080224
  N      -8.364903      4.636232      1.933645
  C      -7.419767      5.427915      1.347908
  C      -7.712479      6.030714      0.100694
  C      -6.763243      6.805913     -0.527702
  C      -5.496489      7.017336      0.068223
  C      -5.184873      6.457670      1.289047
  C      -6.136171      5.643026      1.954400
  C      -1.545241     -1.321067      4.496260
  C      -1.983016     -1.624117      3.041574
  O      -2.370017     -0.448266      2.248258
  C      -3.262614      0.393332      2.728050
  O      -3.738846      0.255605      3.907212
  C      -3.940448      1.273087      1.714862
  N      -5.178747      1.587451      2.062768
  C      -5.893141      2.331470      1.184233
  N      -5.464288      2.841667      0.046915
  C      -4.178266      2.564714     -0.304621
  C      -3.666513      3.139319     -1.494337
  C      -2.375445      2.871564     -1.888566
  C      -1.549622      2.027465     -1.108307
  C      -2.011486      1.461876      0.062140
  C      -3.338135      1.716115      0.497774
  C      -4.337578     -0.363126      6.759116
  C      -5.304660      0.039654      7.872083
  O      -5.842806      1.376753      7.749520
  C      -6.852238      1.520001      6.859063
  O      -7.230273      0.633318      6.114884
  C      -7.452869      2.905097      6.932837
  N      -6.702586      3.839878      7.498086
  C      -7.213621      5.094505      7.546145
  N      -8.385810      5.497630      7.103550
  C      -9.179788      4.546582      6.533151
  C     -10.449490      4.935053      6.039833
  C     -11.279768      4.001041      5.460756
  C     -10.872014      2.650397      5.355399
  C      -9.637466      2.241448      5.816594
  C      -8.757318      3.178653      6.417770
  H      -2.969312      4.113363      7.810711
  H      -4.211338      3.261735      6.883651
  H      -2.992208      5.811886      5.723062
  H      -4.207069      5.880080      7.041565
  H      -8.773477      3.415679      3.550199
  H      -8.694738      5.849497     -0.336416
  H      -6.985464      7.264406     -1.492473
  H      -4.761427      7.639430     -0.444491
  H      -4.208955      6.624622      1.740281
  H      -2.383535     -1.545503      5.168292
  H      -0.725646     -2.015737      4.752786
  H      -2.836077     -2.317334      3.021200
  H      -1.166117     -2.045580      2.446040
  H      -6.926724      2.539247      1.471674
  H      -4.328031      3.793211     -2.063774
  H      -1.980182      3.312230     -2.804796
  H      -0.528772      1.826080     -1.435936
  H      -1.357885      0.824304      0.652767
  H      -4.862847     -0.349208      5.797900
  H      -4.073260     -1.418552      6.977693
  H      -6.135096     -0.681332      7.884110
  H      -4.815088      0.041999      8.854333
  H      -6.570362      5.849848      8.007644
  H     -10.735902      5.982521      6.137646
  H     -12.257778      4.299892      5.080927
  H     -11.542948      1.922614      4.896841
  H      -9.325944      1.204783      5.717441
  N      -2.036437      2.319825      3.498797
  H      -1.979583      2.737102      2.567909
97
Coordinates from ORCA-job orca E -6651.577963419434
  N      -2.303599      3.292844      5.982786
  Mo     -2.384128      1.522489      5.075888
  N      -3.125052      0.456974      6.655366
  C      -2.137564      0.175484      7.693789
  C      -1.134195      1.305130      7.862862
  N      -0.435000      1.672039      6.600351
  C       0.013322      3.086040      6.626898
  C      -1.019074      3.938012      5.862358
  C       0.584239      0.692778      6.170583
  C       0.286557      0.347642      4.705615
  N      -1.106259      0.019031      4.673603
  H      -0.737232      3.993134      4.797357
  H      -1.045512      4.966480      6.255508
  H       1.018977      3.172232      6.198486
  H       0.065109      3.417241      7.674904
  H       0.917027     -0.483640      4.349680
  H       0.495384      1.230254      4.071523
  H       0.466550     -0.221297      6.767556
  H       1.596408      1.090489      6.336370
  H      -2.619860      0.024609      8.675591
  H      -1.618005     -0.775792      7.454967
  H      -1.672649      2.198409      8.199633
  H      -0.385273      1.045392      8.630739
  C      -3.315926      3.922043      6.805159
  C      -3.796072      5.272053      6.257755
  O      -4.905839      5.133617      5.344559
  C      -4.649851      5.134176      4.023277
  O      -3.544695      5.223633      3.517961
  C      -5.945178      5.027960      3.250845
  N      -6.889258      4.280670      3.806081
  C      -8.056852      4.156805      3.123543
  N      -8.372462      4.723553      1.973846
  C      -7.409120      5.492181      1.386966
  C      -7.687369      6.098146      0.137585
  C      -6.720161      6.850647     -0.492059
  C      -5.449519      7.036725      0.105382
  C      -5.151332      6.473566      1.328430
  C      -6.120743      5.680329      1.995132
  C      -1.554309     -1.336754      4.506874
  C      -2.026154     -1.649839      3.064554
  O      -2.426985     -0.481069      2.261955
  C      -3.285551      0.384449      2.744904
  O      -3.720322      0.302081      3.944702
  C      -3.965064      1.268920      1.740334
  N      -5.195071      1.599550      2.105143
  C      -5.913878      2.345978      1.230732
  N      -5.494941      2.845301      0.083513
  C      -4.215651      2.557890     -0.282599
  C      -3.712888      3.124716     -1.480106
  C      -2.426522      2.846574     -1.885182
  C      -1.597720      2.000228     -1.108808
  C      -2.052273      1.440753      0.068344
  C      -3.373081      1.705007      0.514316
  C      -4.330942     -0.344271      6.767716
  C      -5.286823      0.057452      7.890539
  O      -5.831750      1.390832      7.756954
  C      -6.854457      1.504824      6.877416
  O      -7.228344      0.595554      6.158543
  C      -7.463984      2.886887      6.908022
  N      -6.725179      3.842862      7.452859
  C      -7.243771      5.096371      7.455562
  N      -8.412624      5.479894      6.984207
  C      -9.195795      4.506739      6.436275
  C     -10.462024      4.872966      5.916620
  C     -11.281992      3.916108      5.359291
  C     -10.866870      2.564125      5.303852
  C      -9.635515      2.176034      5.792341
  C      -8.764720      3.137208      6.370843
  H      -2.932714      4.112184      7.830807
  H      -4.183946      3.258588      6.918616
  H      -2.986759      5.821538      5.758526
  H      -4.193276      5.873409      7.084918
  H      -8.809761      3.516909      3.593838
  H      -8.673337      5.937871     -0.299985
  H      -6.931352      7.311211     -1.458635
  H      -4.700461      7.641969     -0.407797
  H      -4.173368      6.622043      1.781729
  H      -2.380898     -1.549705      5.197749
  H      -0.740099     -2.044184      4.746512
  H      -2.885107     -2.336108      3.065202
  H      -1.225961     -2.079984      2.452605
  H      -6.943393      2.562687      1.528164
  H      -4.374742      3.781446     -2.046638
  H      -2.036569      3.281391     -2.806760
  H      -0.580833      1.792510     -1.445475
  H      -1.396421      0.801761      0.656035
  H      -4.868283     -0.334338      5.813243
  H      -4.062223     -1.399619      6.984486
  H      -6.115277     -0.665336      7.917629
  H      -4.787519      0.068089      8.867951
  H      -6.611583      5.870173      7.902253
  H     -10.753935      5.921979      5.977449
  H     -12.257273      4.197537      4.958934
  H     -11.529402      1.817875      4.862448
  H      -9.319151      1.137887      5.731366
  N      -1.975345      2.325187      3.506994
  H      -1.941346      2.737474      2.573010
97
Coordinates from ORCA-job orca E -6651.581470973222
  N      -2.304699      3.303488      5.981987
  Mo     -2.349813      1.534306      5.059217
  N      -3.131606      0.473663      6.621496
  C      -2.144066      0.193497      7.661607
  C      -1.136550      1.319086      7.831304
  N      -0.433751      1.681638      6.567753
  C       0.021175      3.096482      6.599938
  C      -1.022191      3.958332      5.860472
  C       0.593089      0.696579      6.158409
  C       0.304196      0.323821      4.700275
  N      -1.091487      0.005923      4.664488
  H      -0.753696      4.028982      4.793035
  H      -1.045999      4.979266      6.272086
  H       1.021255      3.182901      6.159042
  H       0.089937      3.416512      7.650682
  H       0.935070     -0.516171      4.366362
  H       0.519457      1.193123      4.049193
  H       0.470947     -0.206110      6.771995
  H       1.603376      1.097316      6.326316
  H      -2.624386      0.047560      8.645393
  H      -1.626798     -0.759928      7.426436
  H      -1.672116      2.213853      8.167881
  H      -0.390575      1.056683      8.600941
  C      -3.304370      3.922132      6.827702
  C      -3.793905      5.275021      6.296078
  O      -4.902134      5.140005      5.381866
  C      -4.645230      5.158303      4.060175
  O      -3.538932      5.255994      3.558279
  C      -5.935436      5.038620      3.284227
  N      -6.881721      4.298064      3.845397
  C      -8.046237      4.163368      3.159723
  N      -8.356606      4.710698      1.998535
  C      -7.391661      5.472006      1.405533
  C      -7.664309      6.057964      0.145436
  C      -6.695438      6.803411     -0.490046
  C      -5.428769      7.002392      0.111830
  C      -5.135653      6.458062      1.344616
  C      -6.106672      5.672250      2.018290
  C      -1.554466     -1.343371      4.499437
  C      -2.046083     -1.659769      3.063171
  O      -2.457198     -0.495925      2.253911
  C      -3.290212      0.389989      2.736346
  O      -3.700934      0.346796      3.942801
  C      -3.956195      1.280150      1.731204
  N      -5.184883      1.621787      2.091952
  C      -5.897114      2.366155      1.210414
  N      -5.473225      2.854247      0.059530
  C      -4.194229      2.559090     -0.300612
  C      -3.684918      3.113809     -1.500870
  C      -2.397270      2.827264     -1.897639
  C      -1.574733      1.984378     -1.110611
  C      -2.037410      1.434943      0.068373
  C      -3.358658      1.708008      0.505149
  C      -4.335853     -0.326611      6.734729
  C      -5.290135      0.070984      7.861926
  O      -5.844791      1.400879      7.726469
  C      -6.885136      1.507144      6.865577
  O      -7.277054      0.589027      6.166693
  C      -7.499596      2.885164      6.901723
  N      -6.755332      3.842109      7.436595
  C      -7.272680      5.095657      7.442659
  N      -8.446647      5.479226      6.983238
  C      -9.237163      4.505019      6.448341
  C     -10.510079      4.870814      5.944994
  C     -11.338174      3.913187      5.400900
  C     -10.924393      2.560937      5.342813
  C      -9.686723      2.172961      5.815690
  C      -8.806962      3.134769      6.380069
  H      -2.909072      4.107556      7.849647
  H      -4.169481      3.255919      6.945288
  H      -2.988568      5.835233      5.802351
  H      -4.194141      5.864371      7.130949
  H      -8.801645      3.530240      3.634902
  H      -8.647525      5.889127     -0.294953
  H      -6.902551      7.248623     -1.464633
  H      -4.678354      7.601963     -0.405921
  H      -4.161098      6.615542      1.802034
  H      -2.375637     -1.550077      5.199565
  H      -0.746788     -2.062619      4.725820
  H      -2.907756     -2.342326      3.075960
  H      -1.255158     -2.093360      2.441731
  H      -6.926768      2.588657      1.502318
  H      -4.341111      3.767758     -2.076809
  H      -2.001347      3.252947     -2.820858
  H      -0.556990      1.771108     -1.440951
  H      -1.386649      0.798111      0.664181
  H      -4.876667     -0.313836      5.782398
  H      -4.067089     -1.383229      6.946484
  H      -6.113808     -0.656436      7.896094
  H      -4.785794      0.087628      8.836585
  H      -6.635843      5.870296      7.881115
  H     -10.800274      5.920126      6.007862
  H     -12.318542      4.194258      5.013046
  H     -11.592959      1.813861      4.912154
  H      -9.372475      1.134467      5.753269
  N      -1.901240      2.346208      3.508623
  H      -1.879862      2.761868      2.574591
97
Coordinates from ORCA-job orca E -6651.584750674021
  N      -2.325555      3.310147      5.977485
  Mo     -2.323746      1.538738      5.047039
  N      -3.134100      0.484766      6.595311
  C      -2.143927      0.209077      7.635519
  C      -1.137429      1.336754      7.800950
  N      -0.440198      1.697333      6.531372
  C       0.012751      3.116457      6.565869
  C      -1.048576      3.981481      5.854016
  C       0.599490      0.711937      6.141387
  C       0.316973      0.306063      4.691755
  N      -1.080287     -0.008152      4.657577
  H      -0.794778      4.068665      4.784342
  H      -1.074570      4.994406      6.283904
  H       1.003671      3.209371      6.106273
  H       0.102352      3.425598      7.618352
  H       0.950374     -0.540423      4.380296
  H       0.533371      1.161189      4.021554
  H       0.481769     -0.178186      6.774000
  H       1.605735      1.123447      6.305751
  H      -2.620428      0.066356      8.621823
  H      -1.626508     -0.744482      7.402238
  H      -1.673437      2.230482      8.138664
  H      -0.388851      1.076689      8.568425
  C      -3.317097      3.914346      6.843547
  C      -3.823287      5.264733      6.320779
  O      -4.926136      5.122919      5.401373
  C      -4.662366      5.156598      4.080615
  O      -3.554005      5.273832      3.587087
  C      -5.945858      5.038807      3.293580
  N      -6.901479      4.304765      3.848041
  C      -8.060162      4.173933      3.152823
  N      -8.356806      4.716468      1.985763
  C      -7.383027      5.470673      1.399207
  C      -7.641540      6.051936      0.133967
  C      -6.664410      6.790976     -0.495591
  C      -5.403079      6.988271      0.117453
  C      -5.123291      6.448075      1.354984
  C      -6.103136      5.668407      2.023493
  C      -1.551209     -1.354397      4.496787
  C      -2.061004     -1.677448      3.066495
  O      -2.490248     -0.522700      2.249504
  C      -3.305369      0.378408      2.732018
  O      -3.694125      0.366905      3.940609
  C      -3.960373      1.272782      1.724058
  N      -5.189903      1.617937      2.079179
  C      -5.896918      2.361841      1.193474
  N      -5.467277      2.846378      0.043088
  C      -4.186222      2.549638     -0.308981
  C      -3.668647      3.101044     -1.506991
  C      -2.378070      2.813341     -1.893926
  C      -1.560667      1.972589     -1.099454
  C      -2.032146      1.425225      0.076794
  C      -3.356241      1.699537      0.502461
  C      -4.336018     -0.316458      6.715875
  C      -5.281060      0.073009      7.854411
  O      -5.841670      1.401024      7.729872
  C      -6.893070      1.506994      6.882198
  O      -7.287741      0.590761      6.181913
  C      -7.511204      2.882394      6.930326
  N      -6.773536      3.834161      7.483234
  C      -7.290661      5.086910      7.498549
  N      -8.459616      5.475716      7.030637
  C      -9.244456      4.506767      6.478663
  C     -10.512788      4.877230      5.967464
  C     -11.335622      3.925207      5.406190
  C     -10.921295      2.573749      5.338400
  C      -9.688185      2.181079      5.818915
  C      -8.813594      3.137267      6.400242
  H      -2.911919      4.102038      7.861018
  H      -4.175549      3.240746      6.965543
  H      -3.023581      5.838376      5.833409
  H      -4.232143      5.842243      7.159873
  H      -8.824079      3.547115      3.622109
  H      -8.621255      5.885116     -0.314741
  H      -6.860940      7.232516     -1.473988
  H      -4.645612      7.583072     -0.395431
  H      -4.153023      6.603946      1.821489
  H      -2.365534     -1.559162      5.206240
  H      -0.745664     -2.079861      4.710565
  H      -2.920123     -2.362515      3.094169
  H      -1.276020     -2.110209      2.437177
  H      -6.928320      2.583982      1.478612
  H      -4.320228      3.753572     -2.089336
  H      -1.975638      3.236962     -2.815197
  H      -0.540438      1.759523     -1.421917
  H      -1.385696      0.789988      0.679024
  H      -4.887258     -0.297794      5.769416
  H      -4.065245     -1.374364      6.917841
  H      -6.101617     -0.657594      7.892615
  H      -4.767495      0.088326      8.824204
  H      -6.659089      5.856739      7.952483
  H     -10.803672      5.925771      6.038632
  H     -12.312414      4.210110      5.012291
  H     -11.585619      1.830824      4.894324
  H      -9.373221      1.143144      5.749557
  N      -1.847416      2.355588      3.516197
  H      -1.840418      2.774351      2.582555
97
Coordinates from ORCA-job orca E -6651.587684272965
  N      -2.346455      3.318332      5.970554
  Mo     -2.299817      1.543824      5.036341
  N      -3.134793      0.498375      6.571727
  C      -2.143482      0.225605      7.613473
  C      -1.136563      1.354913      7.772171
  N      -0.448665      1.712190      6.493574
  C       0.003763      3.135297      6.528752
  C      -1.074920      4.005275      5.847094
  C       0.602554      0.726218      6.120990
  C       0.324253      0.286789      4.680478
  N      -1.075264     -0.022031      4.649485
  H      -0.835266      4.111858      4.776192
  H      -1.101733      5.008846      6.297663
  H       0.982898      3.233613      6.045779
  H       0.118995      3.432265      7.582124
  H       0.957692     -0.567532      4.391934
  H       0.544034      1.126309      3.991286
  H       0.491396     -0.150512      6.773038
  H       1.604759      1.149596      6.278370
  H      -2.617429      0.086816      8.601462
  H      -1.627490     -0.728708      7.381639
  H      -1.671270      2.248483      8.111378
  H      -0.382661      1.097125      8.534626
  C      -3.329184      3.905915      6.858431
  C      -3.852663      5.253094      6.344310
  O      -4.948582      5.103935      5.417970
  C      -4.676761      5.154994      4.099031
  O      -3.566216      5.289775      3.614719
  C      -5.953282      5.033398      3.300653
  N      -6.915401      4.303900      3.850176
  C      -8.068283      4.172690      3.147227
  N      -8.354164      4.709320      1.974898
  C      -7.374445      5.459007      1.392911
  C      -7.622542      6.034736      0.123015
  C      -6.640679      6.770667     -0.502057
  C      -5.384539      6.970191      0.120239
  C      -5.114482      6.434839      1.361821
  C      -6.099463      5.658032      2.026405
  C      -1.555016     -1.365114      4.493031
  C      -2.078313     -1.693345      3.067135
  O      -2.521986     -0.548494      2.242170
  C      -3.323285      0.366559      2.723779
  O      -3.696292      0.381284      3.930907
  C      -3.961950      1.266872      1.708929
  N      -5.193250      1.616611      2.053216
  C      -5.889031      2.363951      1.162180
  N      -5.446887      2.847118      0.016074
  C      -4.163280      2.545670     -0.323370
  C      -3.630973      3.094542     -1.515939
  C      -2.337291      2.802931     -1.888784
  C      -1.530368      1.960458     -1.085671
  C      -2.016302      1.414427      0.084869
  C      -3.344421      1.692762      0.495458
  C      -4.335738     -0.303320      6.697606
  C      -5.274082      0.078934      7.844492
  O      -5.841914      1.404094      7.729118
  C      -6.904136      1.509154      6.894986
  O      -7.303784      0.594013      6.196090
  C      -7.525766      2.882459      6.958099
  N      -6.792773      3.828210      7.527785
  C      -7.310846      5.079289      7.558056
  N      -8.477070      5.473594      7.087967
  C      -9.257827      4.511096      6.519731
  C     -10.524080      4.886761      6.007233
  C     -11.343786      3.941403      5.431010
  C     -10.928659      2.591200      5.348800
  C      -9.697624      2.193476      5.830004
  C      -8.826007      3.143003      6.426037
  H      -2.913119      4.096600      7.870591
  H      -4.180087      3.223927      6.985070
  H      -3.058589      5.840803      5.864660
  H      -4.271884      5.817583      7.187027
  H      -8.838655      3.551195      3.613076
  H      -8.598901      5.866761     -0.332366
  H      -6.829529      7.208176     -1.483699
  H      -4.622812      7.562858     -0.388696
  H      -4.148288      6.592306      1.835705
  H      -2.364571     -1.566802      5.209271
  H      -0.752269     -2.096428      4.697388
  H      -2.934184     -2.381591      3.108085
  H      -1.296566     -2.125744      2.433709
  H      -6.921943      2.590069      1.437930
  H      -4.274164      3.748544     -2.105700
  H      -1.924046      3.225193     -2.805815
  H      -0.507189      1.745175     -1.396850
  H      -1.378534      0.777679      0.694648
  H      -4.894495     -0.278329      5.755676
  H      -4.063930     -1.362403      6.890717
  H      -6.090087     -0.656634      7.884911
  H      -4.753755      0.094808      8.810527
  H      -6.682928      5.843224      8.026649
  H     -10.816075      5.934074      6.090201
  H     -12.319000      4.230597      5.036460
  H     -11.590637      1.853286      4.893157
  H      -9.381630      1.156708      5.750182
  N      -1.800492      2.364595      3.520081
  H      -1.802493      2.788621      2.588291
97
Coordinates from ORCA-job orca E -6651.590241054508
  N      -2.366698      3.325252      5.961124
  Mo     -2.280679      1.546973      5.028200
  N      -3.131821      0.512842      6.559001
  C      -2.136110      0.245249      7.599896
  C      -1.127389      1.375888      7.743943
  N      -0.455102      1.727287      6.451912
  C      -0.003457      3.154159      6.482214
  C      -1.101859      4.027888      5.835208
  C       0.605644      0.741463      6.091157
  C       0.324286      0.266951      4.662322
  N      -1.077393     -0.037428      4.640560
  H      -0.879635      4.155950      4.763222
  H      -1.128682      5.021520      6.306997
  H       0.959869      3.255958      5.969150
  H       0.144539      3.440340      7.534328
  H       0.955800     -0.595907      4.395912
  H       0.545957      1.088793      3.952335
  H       0.506615     -0.120725      6.764063
  H       1.603805      1.178966      6.234375
  H      -2.604900      0.113316      8.591076
  H      -1.622616     -0.710664      7.370169
  H      -1.658106      2.270812      8.084932
  H      -0.363164      1.122044      8.496858
  C      -3.340044      3.891792      6.873338
  C      -3.882737      5.236056      6.372158
  O      -4.970279      5.079789      5.437159
  C      -4.688575      5.152612      4.121255
  O      -3.575808      5.307771      3.648272
  C      -5.957956      5.031961      3.309807
  N      -6.926906      4.305360      3.850916
  C      -8.074229      4.177661      3.139505
  N      -8.348635      4.714158      1.964472
  C      -7.362008      5.460894      1.390370
  C      -7.598858      6.036483      0.118135
  C      -6.611154      6.770503     -0.499552
  C      -5.359861      6.967865      0.132845
  C      -5.100445      6.432231      1.376524
  C      -6.091717      5.657126      2.033976
  C      -1.566571     -1.377632      4.492576
  C      -2.103798     -1.712908      3.072682
  O      -2.561643     -0.579228      2.239914
  C      -3.350106      0.348358      2.720234
  O      -3.705715      0.389982      3.927933
  C      -3.974861      1.253849      1.698681
  N      -5.208370      1.605357      2.032570
  C      -5.893093      2.358139      1.137703
  N      -5.437917      2.843711     -0.002120
  C      -4.151711      2.539709     -0.329580
  C      -3.604842      3.090888     -1.514488
  C      -2.308155      2.797301     -1.874182
  C      -1.511357      1.950286     -1.065470
  C      -2.011054      1.401356      0.097510
  C      -3.343454      1.681640      0.494356
  C      -4.332501     -0.287943      6.694779
  C      -5.261523      0.090604      7.850092
  O      -5.835677      1.412980      7.738655
  C      -6.906973      1.511509      6.915502
  O      -7.308485      0.593140      6.222277
  C      -7.533908      2.883050      6.982540
  N      -6.810379      3.827700      7.566498
  C      -7.333354      5.076199      7.601149
  N      -8.495416      5.470232      7.120367
  C      -9.266608      4.509061      6.537379
  C     -10.528730      4.884025      6.013965
  C     -11.339959      3.939834      5.424442
  C     -10.920375      2.591196      5.338992
  C      -9.693163      2.194231      5.830246
  C      -8.830014      3.142843      6.439852
  H      -2.911712      4.083466      7.879909
  H      -4.181258      3.199063      7.004839
  H      -3.095264      5.840971      5.903217
  H      -4.314344      5.783849      7.219482
  H      -8.850955      3.559712      3.599507
  H      -8.572045      5.870164     -0.344644
  H      -6.791504      7.208102     -1.482754
  H      -4.592995      7.559280     -0.369860
  H      -4.137938      6.588232      1.858041
  H      -2.370387     -1.573693      5.216947
  H      -0.766295     -2.113819      4.689882
  H      -2.955544     -2.405211      3.128161
  H      -1.325278     -2.146111      2.435851
  H      -6.928200      2.585984      1.403743
  H      -4.240011      3.748649     -2.108855
  H      -1.884308      3.221792     -2.785372
  H      -0.485219      1.734223     -1.366217
  H      -1.381845      0.761246      0.712773
  H      -4.899811     -0.258651      5.758119
  H      -4.059412     -1.347864      6.881002
  H      -6.073467     -0.649210      7.895769
  H      -4.733774      0.109204      8.812005
  H      -6.713861      5.838471      8.083567
  H     -10.824747      5.929977      6.100177
  H     -12.312056      4.228636      5.021914
  H     -11.575883      1.854008      4.872893
  H      -9.373254      1.158855      5.748336
  N      -1.769424      2.367505      3.519934
  H      -1.778926      2.796402      2.590208
97
Coordinates from ORCA-job orca E -6651.592440005592
  N      -2.384504      3.332635      5.947879
  Mo     -2.266444      1.550822      5.018455
  N      -3.128259      0.529140      6.550822
  C      -2.126632      0.267679      7.589415
  C      -1.114260      1.398110      7.715152
  N      -0.459793      1.741982      6.408379
  C      -0.008048      3.171806      6.429473
  C      -1.126298      4.049389      5.819491
  C       0.608239      0.756426      6.054428
  C       0.318534      0.247858      4.638850
  N      -1.085422     -0.051330      4.628932
  H      -0.922828      4.200733      4.747227
  H      -1.151770      5.032348      6.313070
  H       0.935890      3.274077      5.881734
  H       0.178023      3.449374      7.477684
  H       0.946388     -0.624171      4.394138
  H       0.542012      1.050498      3.907533
  H       0.525206     -0.090759      6.748183
  H       1.602506      1.208326      6.178266
  H      -2.589289      0.144952      8.584435
  H      -1.616453     -0.690695      7.363038
  H      -1.638446      2.295762      8.058074
  H      -0.337697      1.147751      8.456016
  C      -3.346987      3.875413      6.886469
  C      -3.910326      5.217581      6.403829
  O      -4.988399      5.055240      5.459106
  C      -4.697027      5.154457      4.147094
  O      -3.582769      5.334275      3.686578
  C      -5.958646      5.031255      3.322533
  N      -6.932187      4.304940      3.855304
  C      -8.074176      4.178223      3.135691
  N      -8.338658      4.714415      1.958256
  C      -7.346825      5.460296      1.391827
  C      -7.573790      6.035385      0.117475
  C      -6.581741      6.769795     -0.492729
  C      -5.335722      6.967761      0.149792
  C      -5.085807      6.432331      1.395556
  C      -6.081596      5.656621      2.045459
  C      -1.584604     -1.388568      4.491741
  C      -2.134414     -1.731819      3.078424
  O      -2.604464     -0.609033      2.238614
  C      -3.380577      0.330617      2.715917
  O      -3.720180      0.398723      3.924742
  C      -3.991168      1.239625      1.686821
  N      -5.227535      1.593369      2.007149
  C      -5.897342      2.354135      1.107351
  N      -5.424767      2.843984     -0.023436
  C      -4.135912      2.535982     -0.336175
  C      -3.570612      3.090929     -1.510784
  C      -2.270693      2.793540     -1.854588
  C      -1.487965      1.938656     -1.040034
  C      -2.005231      1.385662      0.113000
  C      -3.342060      1.669746      0.493563
  C      -4.328986     -0.269853      6.697290
  C      -5.248423      0.106026      7.860737
  O      -5.830883      1.424937      7.750539
  C      -6.912990      1.513276      6.940192
  O      -7.317315      0.588769      6.257153
  C      -7.545523      2.883127      7.006376
  N      -6.831344      3.828152      7.601323
  C      -7.359671      5.074386      7.636489
  N      -8.517429      5.466626      7.143868
  C      -9.279092      4.505210      6.549089
  C     -10.536793      4.878504      6.013618
  C     -11.339838      3.933912      5.413880
  C     -10.916101      2.586414      5.329582
  C      -9.692841      2.191214      5.831952
  C      -8.837712      3.140406      6.452174
  H      -2.904890      4.065008      7.887288
  H      -4.177092      3.170745      7.022528
  H      -3.130627      5.842763      5.948778
  H      -4.355991      5.744349      7.257061
  H      -8.855142      3.561658      3.590371
  H      -8.543397      5.868555     -0.352652
  H      -6.754458      7.207261     -1.477365
  H      -4.565154      7.559750     -0.346610
  H      -4.127363      6.589286      1.884726
  H      -2.383073     -1.576121      5.224267
  H      -0.787566     -2.129564      4.685211
  H      -2.981769     -2.428332      3.147518
  H      -1.358808     -2.166819      2.439154
  H      -6.934742      2.585528      1.361212
  H      -4.194969      3.754848     -2.109850
  H      -1.833093      3.221099     -2.757853
  H      -0.458772      1.720054     -1.328304
  H      -1.387626      0.739524      0.733950
  H      -4.904231     -0.237096      5.765612
  H      -4.054518     -1.330519      6.877448
  H      -6.055518     -0.638567      7.914343
  H      -4.712902      0.129612      8.818182
  H      -6.748628      5.836509      8.129972
  H     -10.836436      5.923463      6.099680
  H     -12.308649      4.221386      5.002502
  H     -11.565382      1.848803      4.855453
  H      -9.369570      1.156909      5.751094
  N      -1.749963      2.369886      3.512817
  H      -1.762946      2.804557      2.585745
97
Coordinates from ORCA-job orca E -6651.594293736160
  N      -2.402573      3.338662      5.931271
  Mo     -2.259507      1.553541      5.006987
  N      -3.124368      0.545021      6.547540
  C      -2.114753      0.291924      7.581700
  C      -1.097946      1.421364      7.686029
  N      -0.462949      1.756596      6.364311
  C      -0.012120      3.188859      6.371090
  C      -1.151101      4.068676      5.799651
  C       0.610697      0.772081      6.012010
  C       0.307604      0.230684      4.611199
  N      -1.098344     -0.063484      4.616083
  H      -0.967433      4.244159      4.727924
  H      -1.174982      5.040525      6.314768
  H       0.908538      3.289303      5.784835
  H       0.216203      3.461801      7.412002
  H       0.930946     -0.650357      4.387293
  H       0.531361      1.013005      3.858192
  H       0.548137     -0.059830      6.726149
  H       1.600954      1.238512      6.111148
  H      -2.569725      0.180617      8.581482
  H      -1.607877     -0.669392      7.360376
  H      -1.613866      2.322618      8.031093
  H      -0.308050      1.174088      8.413275
  C      -3.351969      3.856271      6.897858
  C      -3.936705      5.197204      6.439310
  O      -5.004136      5.030566      5.483502
  C      -4.702775      5.160549      4.176365
  O      -3.587402      5.368622      3.730721
  C      -5.955170      5.033412      3.337171
  N      -6.932350      4.304816      3.859720
  C      -8.068460      4.178379      3.130690
  N      -8.323185      4.716018      1.951742
  C      -7.326942      5.463243      1.394776
  C      -7.544017      6.039358      0.119110
  C      -6.548169      6.776280     -0.481911
  C      -5.308092      6.975513      0.171652
  C      -5.067693      6.438837      1.418899
  C      -6.067394      5.660348      2.059561
  C      -1.606466     -1.398412      4.492753
  C      -2.167802     -1.751766      3.086781
  O      -2.650480     -0.639863      2.240671
  C      -3.415351      0.310956      2.713417
  O      -3.740132      0.404638      3.923391
  C      -4.014063      1.220435      1.676679
  N      -5.254635      1.572944      1.981266
  C      -5.909440      2.341700      1.076482
  N      -5.418319      2.839199     -0.042955
  C      -4.125819      2.530329     -0.339135
  C      -3.541508      3.092360     -1.501177
  C      -2.237333      2.794100     -1.827528
  C      -1.468777      1.931075     -1.007696
  C      -2.004389      1.371048      0.133354
  C      -3.346267      1.656028      0.496117
  C      -4.324736     -0.251873      6.707029
  C      -5.232922      0.123862      7.878874
  O      -5.823402      1.439328      7.766288
  C      -6.916609      1.514586      6.969079
  O      -7.325509      0.580450      6.302278
  C      -7.555386      2.882454      7.028966
  N      -6.852137      3.829824      7.633093
  C      -7.386455      5.073961      7.663722
  N      -8.538883      5.462365      7.155767
  C      -9.289215      4.498617      6.550443
  C     -10.541036      4.868447      5.998796
  C     -11.334147      3.921386      5.389828
  C     -10.905620      2.574904      5.311875
  C      -9.687552      2.183214      5.829452
  C      -8.842316      3.135003      6.459572
  H      -2.894290      4.040740      7.892496
  H      -4.170451      3.139404      7.038265
  H      -3.165734      5.845264      6.001739
  H      -4.397650      5.698492      7.299613
  H      -8.852631      3.561051      3.578651
  H      -8.509459      5.871402     -0.359219
  H      -6.713167      7.214791     -1.467437
  H      -4.534381      7.569740     -0.317237
  H      -4.113872      6.597445      1.916342
  H      -2.399777     -1.575281      5.233490
  H      -0.812738     -2.143396      4.685538
  H      -3.009854     -2.453369      3.168952
  H      -1.394839     -2.188339      2.445198
  H      -6.950099      2.573728      1.316354
  H      -4.155311      3.762278     -2.104582
  H      -1.785261      3.226989     -2.721132
  H      -0.435957      1.711872     -1.282370
  H      -1.398415      0.718527      0.759310
  H      -4.908843     -0.217235      5.780907
  H      -4.048847     -1.313094      6.882488
  H      -6.035482     -0.624668      7.944262
  H      -4.688351      0.154909      8.830956
  H      -6.785535      5.837591      8.167388
  H     -10.844605      5.912646      6.080685
  H     -12.298613      4.206012      4.966336
  H     -11.547222      1.835273      4.830400
  H      -9.360617      1.149734      5.753473
  N      -1.745613      2.369719      3.501134
  H      -1.759806      2.809979      2.576707
97
Coordinates from ORCA-job orca E -6651.595848339550
  N      -2.419642      3.345571      5.914312
  Mo     -2.259563      1.558417      4.993069
  N      -3.122241      0.561729      6.544945
  C      -2.103904      0.316830      7.572951
  C      -1.081498      1.443835      7.656316
  N      -0.465403      1.770817      6.321526
  C      -0.015327      3.204244      6.311351
  C      -1.173986      4.086676      5.779912
  C       0.611334      0.787203      5.966514
  C       0.292084      0.216932      4.580536
  N      -1.115741     -0.070614      4.601074
  H      -1.009782      4.287717      4.709998
  H      -1.195500      5.046423      6.317170
  H       0.878762      3.300512      5.684737
  H       0.258091      3.475464      7.341751
  H       0.909632     -0.672983      4.375547
  H       0.516103      0.979348      3.807563
  H       0.570539     -0.030395      6.698540
  H       1.597862      1.266155      6.038706
  H      -2.550317      0.217622      8.577845
  H      -1.600711     -0.647780      7.357293
  H      -1.587303      2.349132      8.004803
  H      -0.279312      1.197003      8.369762
  C      -3.352793      3.839514      6.909558
  C      -3.958481      5.179503      6.477994
  O      -5.014554      5.009940      5.510533
  C      -4.704323      5.171242      4.208862
  O      -3.589061      5.410985      3.778931
  C      -5.946466      5.035252      3.355443
  N      -6.924945      4.301709      3.868537
  C      -8.054390      4.170781      3.129941
  N      -8.300778      4.707149      1.948700
  C      -7.302561      5.457996      1.400264
  C      -7.511203      6.032462      0.122474
  C      -6.513970      6.774554     -0.469898
  C      -5.281090      6.980599      0.194955
  C      -5.048851      6.445264      1.444454
  C      -6.049813      5.661265      2.076422
  C      -1.632579     -1.403234      4.492265
  C      -2.203214     -1.766760      3.093307
  O      -2.697950     -0.664444      2.242501
  C      -3.452245      0.297074      2.709883
  O      -3.764709      0.414211      3.920290
  C      -4.039508      1.204362      1.664733
  N      -5.285166      1.554946      1.949788
  C      -5.922684      2.331186      1.038267
  N      -5.410406      2.836823     -0.067915
  C      -4.113778      2.526925     -0.344322
  C      -3.507973      3.094957     -1.492474
  C      -2.199248      2.794705     -1.798418
  C      -1.447518      1.923341     -0.971726
  C      -2.004229      1.357417      0.156129
  C      -3.350998      1.644944      0.498225
  C      -4.321482     -0.233583      6.717761
  C      -5.217542      0.141760      7.898839
  O      -5.819009      1.452322      7.783324
  C      -6.926520      1.511632      7.004176
  O      -7.340512      0.566594      6.356128
  C      -7.569274      2.878198      7.053359
  N      -6.875411      3.827849      7.664703
  C      -7.412927      5.071005      7.687852
  N      -8.558575      5.456860      7.163151
  C      -9.299284      4.491087      6.549263
  C     -10.543805      4.859152      5.980232
  C     -11.328884      3.910113      5.363991
  C     -10.898738      2.563627      5.295657
  C      -9.687171      2.173752      5.829668
  C      -8.849925      3.127470      6.467732
  H      -2.877627      4.017337      7.897036
  H      -4.160413      3.111923      7.055063
  H      -3.196953      5.851512      6.060443
  H      -4.435391      5.652362      7.345481
  H      -8.839634      3.550507      3.571674
  H      -8.471497      5.859276     -0.364257
  H      -6.672351      7.212092     -1.456929
  H      -4.506344      7.579254     -0.286834
  H      -4.100816      6.610104      1.950674
  H      -2.422126     -1.567887      5.239771
  H      -0.843100     -2.152377      4.687039
  H      -3.039756     -2.473642      3.186351
  H      -1.432396     -2.203882      2.449354
  H      -6.966914      2.563609      1.261192
  H      -4.109376      3.770440     -2.102061
  H      -1.730666      3.231800     -2.681393
  H      -0.411098      1.702106     -1.230727
  H      -1.411862      0.697882      0.787941
  H      -4.915075     -0.197682      5.797647
  H      -4.043943     -1.295261      6.888625
  H      -6.013881     -0.611807      7.979606
  H      -4.662049      0.183240      8.844130
  H      -6.820617      5.836031      8.199572
  H     -10.848665      5.903458      6.055464
  H     -12.287979      4.193116      4.927453
  H     -11.534055      1.822348      4.808422
  H      -9.359270      1.140176      5.761099
  N      -1.751404      2.373505      3.485812
  H      -1.764117      2.819984      2.564355
97
Coordinates from ORCA-job orca E -6651.597168372532
  N      -2.437870      3.349765      5.898937
  Mo     -2.266693      1.561867      4.978637
  N      -3.120117      0.576386      6.545445
  C      -2.091559      0.340585      7.565186
  C      -1.063432      1.464767      7.626577
  N      -0.467147      1.783939      6.279943
  C      -0.019757      3.217801      6.249882
  C      -1.198201      4.101522      5.760347
  C       0.611018      0.801966      5.918671
  C       0.273485      0.206211      4.547582
  N      -1.135579     -0.074921      4.586026
  H      -1.054232      4.329032      4.693161
  H      -1.217667      5.048505      6.319691
  H       0.844436      3.309446      5.581928
  H       0.301120      3.490466      7.266288
  H       0.884916     -0.691630      4.358590
  H       0.495999      0.950028      3.756430
  H       0.592990     -0.002623      6.665784
  H       1.593708      1.292024      5.962404
  H      -2.527508      0.254141      8.575948
  H      -1.592101     -0.627437      7.355699
  H      -1.557863      2.374111      7.979941
  H      -0.249593      1.216889      8.326108
  C      -3.352633      3.821458      6.922630
  C      -3.978478      5.160716      6.520389
  O      -5.022053      4.990763      5.539946
  C      -4.701635      5.185074      4.245135
  O      -3.586843      5.458737      3.834391
  C      -5.931031      5.039039      3.374694
  N      -6.910175      4.297611      3.875237
  C      -8.030955      4.160721      3.124635
  N      -8.268237      4.697548      1.941825
  C      -7.268906      5.455073      1.404974
  C      -7.468146      6.029312      0.125598
  C      -6.470100      6.779060     -0.455587
  C      -5.245918      6.992989      0.222555
  C      -5.022758      6.457631      1.473854
  C      -6.024521      5.665622      2.094793
  C      -1.659455     -1.406027      4.493535
  C      -2.237804     -1.781152      3.101869
  O      -2.746761     -0.688219      2.247707
  C      -3.491905      0.282645      2.709748
  O      -3.793130      0.421425      3.920252
  C      -4.071920      1.184058      1.655915
  N      -5.324680      1.524932      1.920017
  C      -5.949566      2.303581      1.001070
  N      -5.418828      2.820873     -0.090881
  C      -4.115955      2.518435     -0.346059
  C      -3.491865      3.096119     -1.479533
  C      -2.176929      2.801716     -1.764401
  C      -1.437251      1.926536     -0.930843
  C      -2.011940      1.351580      0.183326
  C      -3.365049      1.633829      0.504041
  C      -4.317827     -0.216965      6.734447
  C      -5.200471      0.163472      7.923736
  O      -5.809938      1.469793      7.799290
  C      -6.929669      1.512170      7.036320
  O      -7.353035      0.552278      6.416657
  C      -7.578205      2.876401      7.072381
  N      -6.895781      3.830741      7.689368
  C      -7.438245      5.072056      7.702220
  N      -8.577452      5.452425      7.159840
  C      -9.306214      4.482209      6.538671
  C     -10.543243      4.845153      5.950412
  C     -11.317623      3.891670      5.327442
  C     -10.883238      2.545998      5.271044
  C      -9.678301      2.161126      5.823464
  C      -8.852024      3.119331      6.469167
  H      -2.858829      3.991828      7.901991
  H      -4.150359      3.084472      7.073813
  H      -3.226857      5.857661      6.126260
  H      -4.472138      5.601894      7.395063
  H      -8.816711      3.534938      3.557380
  H      -8.422025      5.849742     -0.371335
  H      -6.621124      7.216580     -1.443796
  H      -4.470489      7.597916     -0.250256
  H      -4.081667      6.629496      1.990359
  H      -2.445851     -1.557939      5.246907
  H      -0.873835     -2.158307      4.692369
  H      -3.067669     -2.494550      3.204867
  H      -1.468502     -2.216700      2.454860
  H      -6.999108      2.528863      1.205611
  H      -4.084591      3.773252     -2.095722
  H      -1.694296      3.245685     -2.636320
  H      -0.396116      1.709198     -1.173798
  H      -1.429341      0.688581      0.820617
  H      -4.921945     -0.182348      5.820986
  H      -4.039622     -1.278856      6.903806
  H      -5.991703     -0.593041      8.023806
  H      -4.633304      0.218772      8.861345
  H      -6.856344      5.840313      8.221054
  H     -10.851231      5.889133      6.016928
  H     -12.271170      4.170510      4.876304
  H     -11.510038      1.801044      4.778366
  H      -9.347436      1.127932      5.764237
  N      -1.768952      2.376025      3.470317
  H      -1.780150      2.827415      2.551254
97
Coordinates from ORCA-job orca E -6651.598293210146
  N      -2.451633      3.357264      5.890666
  Mo     -2.279936      1.570329      4.965969
  N      -3.118405      0.593462      6.548963
  C      -2.077738      0.364298      7.557208
  C      -1.042183      1.483658      7.596601
  N      -0.467639      1.796020      6.239131
  C      -0.021012      3.228426      6.189019
  C      -1.216444      4.116282      5.745527
  C       0.607821      0.814120      5.867089
  C       0.248155      0.198167      4.510283
  N      -1.162227     -0.073072      4.569348
  H      -1.094209      4.371711      4.682196
  H      -1.230606      5.049296      6.327757
  H       0.810332      3.314316      5.479773
  H       0.350008      3.502533      7.188111
  H       0.850936     -0.707911      4.332769
  H       0.468566      0.925165      3.703280
  H       0.611114      0.020229      6.625570
  H       1.587693      1.311347      5.881931
  H      -2.500330      0.289623      8.574725
  H      -1.583740     -0.607457      7.351636
  H      -1.522068      2.397219      7.958088
  H      -0.217242      1.230804      8.281057
  C      -3.344375      3.812015      6.941985
  C      -3.986321      5.151821      6.569366
  O      -5.018264      4.986010      5.576613
  C      -4.689946      5.213861      4.289324
  O      -3.577544      5.523278      3.897382
  C      -5.905093      5.049899      3.402605
  N      -6.881865      4.298171      3.892781
  C      -7.992042      4.147143      3.129890
  N      -8.221213      4.677831      1.942888
  C      -7.223946      5.444307      1.415383
  C      -7.414905      6.012142      0.131972
  C      -6.419243      6.772138     -0.439777
  C      -5.206081      7.002774      0.252273
  C      -4.991067      6.473421      1.507613
  C      -5.990342      5.671252      2.119445
  C      -1.695119     -1.401698      4.493285
  C      -2.281778     -1.786514      3.109180
  O      -2.805148     -0.700705      2.254878
  C      -3.539266      0.279822      2.713610
  O      -3.828590      0.438413      3.924162
  C      -4.114217      1.173111      1.650860
  N      -5.374487      1.502536      1.892192
  C      -5.987581      2.279259      0.963058
  N      -5.439151      2.806187     -0.115364
  C      -4.129804      2.512697     -0.347746
  C      -3.488071      3.096568     -1.468097
  C      -2.167238      2.807665     -1.730877
  C      -1.439297      1.931561     -0.888186
  C      -2.031423      1.351049      0.213800
  C      -3.390288      1.629144      0.512442
  C      -4.312719     -0.199935      6.755737
  C      -5.181181      0.183377      7.954723
  O      -5.806877      1.481226      7.821876
  C      -6.943678      1.499884      7.083478
  O      -7.369826      0.525182      6.489007
  C      -7.592932      2.863830      7.092526
  N      -6.921543      3.824450      7.712090
  C      -7.463721      5.065659      7.703665
  N      -8.591750      5.441311      7.135437
  C      -9.309325      4.465432      6.510333
  C     -10.534091      4.824031      5.894589
  C     -11.298268      3.865178      5.267355
  C     -10.864965      2.518541      5.233667
  C      -9.671371      2.137706      5.812868
  C      -8.855624      3.101272      6.463910
  H      -2.830075      3.974704      7.911748
  H      -4.134910      3.069410      7.100884
  H      -3.243775      5.871834      6.200144
  H      -4.495338      5.560542      7.450918
  H      -8.775659      3.513622      3.554918
  H      -8.360520      5.819465     -0.375570
  H      -6.563772      7.204883     -1.430979
  H      -4.432542      7.615863     -0.212912
  H      -4.058865      6.658979      2.035237
  H      -2.478598     -1.539560      5.252194
  H      -0.914694     -2.158451      4.695971
  H      -3.105491     -2.505675      3.221110
  H      -1.514976     -2.219281      2.457243
  H      -7.042630      2.495332      1.146972
  H      -4.072144      3.772528     -2.093486
  H      -1.671192      3.255736     -2.593021
  H      -0.393871      1.717400     -1.114661
  H      -1.458233      0.686547      0.858091
  H      -4.928779     -0.168407      5.849950
  H      -4.031619     -1.261343      6.923607
  H      -5.962191     -0.580026      8.078313
  H      -4.599775      0.257924      8.882174
  H      -6.890990      5.838647      8.225567
  H     -10.841144      5.869154      5.944108
  H     -12.242558      4.140521      4.795267
  H     -11.483512      1.769156      4.737412
  H      -9.341725      1.103418      5.771522
  N      -1.793956      2.387128      3.455339
  H      -1.803847      2.843710      2.538803
97
Coordinates from ORCA-job orca E -6651.599224651869
  N      -2.462523      3.358869      5.884717
  Mo     -2.291488      1.574681      4.953304
  N      -3.115152      0.606359      6.551349
  C      -2.064511      0.383302      7.549874
  C      -1.021093      1.497121      7.568946
  N      -0.466145      1.803270      6.202526
  C      -0.021736      3.234012      6.133052
  C      -1.231807      4.125524      5.734713
  C       0.606485      0.821894      5.820493
  C       0.227159      0.188638      4.476625
  N      -1.183985     -0.072931      4.554398
  H      -1.129741      4.410129      4.676734
  H      -1.241967      5.043632      6.340089
  H       0.776839      3.314983      5.386412
  H       0.396161      3.510628      7.113061
  H       0.821539     -0.724790      4.308531
  H       0.445557      0.900775      3.656029
  H       0.629219      0.037018      6.587823
  H       1.583238      1.325222      5.809300
  H      -2.475330      0.320723      8.573248
  H      -1.576563     -0.592680      7.349365
  H      -1.485810      2.414933      7.938701
  H      -0.187336      1.238049      8.240297
  C      -3.337085      3.798126      6.958683
  C      -3.998071      5.134631      6.610126
  O      -5.017606      4.968556      5.605032
  C      -4.681255      5.225228      4.325462
  O      -3.574415      5.576880      3.953497
  C      -5.882347      5.048319      3.422068
  N      -6.856993      4.284443      3.897770
  C      -7.956039      4.123767      3.121366
  N      -8.177251      4.656392      1.933696
  C      -7.181672      5.434131      1.420009
  C      -7.363805      6.003660      0.136044
  C      -6.369449      6.775068     -0.422438
  C      -5.166422      7.015260      0.283915
  C      -4.960184      6.484243      1.540065
  C      -5.958473      5.670971      2.138883
  C      -1.724954     -1.399469      4.493450
  C      -2.315239     -1.793811      3.115409
  O      -2.853652     -0.714828      2.261575
  C      -3.578265      0.274133      2.716589
  O      -3.857569      0.451478      3.926683
  C      -4.150973      1.156366      1.643465
  N      -5.419946      1.466743      1.861084
  C      -6.025442      2.237170      0.921002
  N      -5.461941      2.777641     -0.142834
  C      -4.144323      2.502051     -0.350540
  C      -3.487377      3.097961     -1.455654
  C      -2.158800      2.823795     -1.694484
  C      -1.437866      1.950850     -0.842533
  C      -2.044749      1.359740      0.245655
  C      -3.411533      1.623957      0.520021
  C      -4.308487     -0.183123      6.776162
  C      -5.164527      0.215260      7.979059
  O      -5.796067      1.508242      7.826413
  C      -6.944272      1.507337      7.105645
  O      -7.388509      0.512247      6.559931
  C      -7.600186      2.868132      7.097956
  N      -6.938917      3.836733      7.716157
  C      -7.487316      5.074813      7.695711
  N      -8.613068      5.440816      7.116584
  C      -9.319952      4.457258      6.491540
  C     -10.541205      4.805844      5.863145
  C     -11.294889      3.839506      5.234699
  C     -10.853750      2.495223      5.211838
  C      -9.663346      2.123900      5.803725
  C      -8.858736      3.095146      6.457227
  H      -2.805049      3.958081      7.919035
  H      -4.119075      3.048526      7.126124
  H      -3.266630      5.877677      6.265177
  H      -4.523750      5.511376      7.496262
  H      -8.737756      3.480200      3.534609
  H      -8.301490      5.802607     -0.382822
  H      -6.507080      7.209121     -1.414057
  H      -4.393658      7.637232     -0.170689
  H      -4.036194      6.677695      2.079255
  H      -2.507693     -1.523677      5.255142
  H      -0.949754     -2.160016      4.702557
  H      -3.131714     -2.520229      3.233421
  H      -1.548621     -2.221047      2.459471
  H      -7.086802      2.438383      1.083891
  H      -4.066100      3.769873     -2.090260
  H      -1.651319      3.280633     -2.545307
  H      -0.386549      1.747445     -1.050962
  H      -1.477096      0.697697      0.897392
  H      -4.933963     -0.157391      5.876384
  H      -4.028932     -1.244117      6.949364
  H      -5.940434     -0.548705      8.127481
  H      -4.571833      0.310998      8.897435
  H      -6.923186      5.853799      8.218083
  H     -10.853693      5.849746      5.903752
  H     -12.236354      4.107184      4.752668
  H     -11.463669      1.739673      4.714219
  H      -9.328347      1.091005      5.771806
  N      -1.815133      2.393631      3.444226
  H      -1.821957      2.854343      2.529660
97
Coordinates from ORCA-job orca E -6651.600003242273
  N      -2.468349      3.364449      5.890386
  Mo     -2.307149      1.583947      4.948963
  N      -3.109452      0.621384      6.563037
  C      -2.045434      0.402606      7.547657
  C      -0.993333      1.509453      7.543878
  N      -0.463285      1.809623      6.167233
  C      -0.018694      3.237704      6.078015
  C      -1.240730      4.135910      5.731058
  C       0.602453      0.826761      5.769990
  C       0.196955      0.179538      4.439664
  N      -1.214813     -0.069409      4.541492
  H      -1.162129      4.450384      4.679666
  H      -1.241681      5.038110      6.359949
  H       0.742723      3.312132      5.292948
  H       0.448461      3.515872      7.035202
  H       0.780573     -0.741532      4.275857
  H       0.410320      0.878309      3.606394
  H       0.645629      0.049459      6.544009
  H       1.576755      1.333232      5.730400
  H      -2.440414      0.350713      8.578045
  H      -1.565415     -0.577731      7.348881
  H      -1.439719      2.431641      7.924738
  H      -0.149383      1.241761      8.198948
  C      -3.324313      3.795244      6.983084
  C      -3.996434      5.131384      6.654521
  O      -5.005903      4.971794      5.638272
  C      -4.664556      5.256065      4.365989
  O      -3.559192      5.627541      4.008621
  C      -5.853103      5.066228      3.448256
  N      -6.829293      4.299643      3.916868
  C      -7.920081      4.131551      3.131346
  N      -8.133308      4.659901      1.940436
  C      -7.136805      5.440447      1.433393
  C      -7.312022      6.007208      0.147246
  C      -6.317993      6.783628     -0.404485
  C      -5.122044      7.031254      0.311068
  C      -4.922236      6.502311      1.569121
  C      -5.920568      5.684304      2.161900
  C      -1.767233     -1.392373      4.497426
  C      -2.365809     -1.794226      3.127128
  O      -2.920629     -0.720103      2.277400
  C      -3.630762      0.279402      2.731858
  O      -3.895578      0.475865      3.941703
  C      -4.202572      1.152228      1.650519
  N      -5.477337      1.448824      1.850570
  C      -6.077360      2.212115      0.900606
  N      -5.503784      2.758838     -0.154414
  C      -4.180640      2.495818     -0.343942
  C      -3.513542      3.095272     -1.440973
  C      -2.180052      2.830126     -1.662123
  C      -1.463977      1.962415     -0.800717
  C      -2.080894      1.368200      0.280003
  C      -3.452478      1.625069      0.536917
  C      -4.298132     -0.168588      6.809070
  C      -5.139287      0.238100      8.019843
  O      -5.788755      1.519966      7.852098
  C      -6.953978      1.490013      7.160058
  O      -7.401399      0.476917      6.651007
  C      -7.609487      2.849928      7.110918
  N      -6.963637      3.829841      7.727679
  C      -7.511399      5.066668      7.672803
  N      -8.623088      5.421941      7.060596
  C      -9.313901      4.427408      6.435210
  C     -10.518829      4.764542      5.770085
  C     -11.255336      3.787637      5.137718
  C     -10.812449      2.443831      5.146965
  C      -9.637799      2.083141      5.775719
  C      -8.851526      3.065265      6.435105
  H      -2.774611      3.952759      7.933593
  H      -4.101731      3.043428      7.160436
  H      -3.272016      5.891369      6.332649
  H      -4.535449      5.480791      7.544085
  H      -8.702471      3.485082      3.538523
  H      -8.244486      5.800223     -0.378532
  H      -6.450542      7.216009     -1.397478
  H      -4.349349      7.657349     -0.137887
  H      -4.004266      6.702293      2.115724
  H      -2.547320     -1.500629      5.263896
  H      -0.998684     -2.158663      4.710746
  H      -3.175548     -2.526858      3.252846
  H      -1.601991     -2.215580      2.464044
  H      -7.142821      2.402419      1.047538
  H      -4.088345      3.760979     -2.085503
  H      -1.665096      3.289376     -2.507094
  H      -0.409146      1.764948     -0.996485
  H      -1.517455      0.709684      0.939100
  H      -4.936041     -0.150347      5.917488
  H      -4.014714     -1.227993      6.985341
  H      -5.902494     -0.532377      8.196341
  H      -4.531644      0.359485      8.925389
  H      -6.959129      5.855010      8.193806
  H     -10.832438      5.808739      5.785513
  H     -12.184034      4.046643      4.627125
  H     -11.408258      1.679815      4.645261
  H      -9.301704      1.050133      5.769688
  N      -1.842881      2.408031      3.439587
  H      -1.849464      2.872878      2.527145
97
Coordinates from ORCA-job orca E -6651.600649848174
  N      -2.461634      3.369513      5.898535
  Mo     -2.313964      1.595657      4.942236
  N      -3.105973      0.637128      6.564914
  C      -2.035507      0.417198      7.542026
  C      -0.971177      1.513432      7.523123
  N      -0.457662      1.808252      6.139846
  C      -0.007369      3.232340      6.035460
  C      -1.234172      4.142244      5.736965
  C       0.599066      0.820769      5.730548
  C       0.172580      0.166355      4.409527
  N      -1.240629     -0.066012      4.526773
  H      -1.172982      4.488488      4.694622
  H      -1.224364      5.026276      6.391201
  H       0.718566      3.297960      5.216939
  H       0.503723      3.508649      6.970491
  H       0.743670     -0.762999      4.248614
  H       0.386528      0.854961      3.568056
  H       0.655569      0.048297      6.508455
  H       1.572741      1.326287      5.670134
  H      -2.421483      0.375582      8.576433
  H      -1.566170     -0.568968      7.346334
  H      -1.398123      2.440907      7.913559
  H      -0.122020      1.233325      8.166200
  C      -3.305960      3.794968      7.002420
  C      -3.993195      5.125046      6.681265
  O      -4.993682      4.959915      5.657480
  C      -4.650448      5.258633      4.389694
  O      -3.553864      5.664723      4.042720
  C      -5.830939      5.056182      3.464282
  N      -6.802156      4.278958      3.925510
  C      -7.884503      4.098278      3.132012
  N      -8.095285      4.625154      1.939904
  C      -7.103488      5.416122      1.440061
  C      -7.275863      5.982147      0.153150
  C      -6.286202      6.769143     -0.391428
  C      -5.097203      7.027374      0.332035
  C      -4.900293      6.498897      1.590624
  C      -5.894901      5.671803      2.176842
  C      -1.807861     -1.383446      4.493398
  C      -2.406853     -1.787322      3.126243
  O      -2.971397     -0.714724      2.280941
  C      -3.666146      0.296699      2.733022
  O      -3.922314      0.510474      3.941737
  C      -4.230065      1.161810      1.640457
  N      -5.510935      1.446232      1.815111
  C      -6.098883      2.200434      0.849591
  N      -5.509262      2.749405     -0.195082
  C      -4.180169      2.498277     -0.357640
  C      -3.495991      3.098882     -1.443489
  C      -2.156871      2.841711     -1.638224
  C      -1.451616      1.980555     -0.761432
  C      -2.085250      1.385816      0.309126
  C      -3.462717      1.636575      0.539883
  C      -4.295210     -0.147751      6.824803
  C      -5.126297      0.272858      8.037915
  O      -5.787043      1.546189      7.852282
  C      -6.970379      1.493221      7.193290
  O      -7.431673      0.463483      6.732182
  C      -7.627079      2.851533      7.118149
  N      -6.987264      3.840070      7.727459
  C      -7.538705      5.074105      7.658082
  N      -8.651144      5.418812      7.041141
  C      -9.335578      4.415806      6.422594
  C     -10.541426      4.741409      5.753239
  C     -11.270314      3.756443      5.124703
  C     -10.818072      2.415845      5.140864
  C      -9.643141      2.065941      5.775206
  C      -8.865946      3.056168      6.433139
  H      -2.743467      3.958144      7.944271
  H      -4.076481      3.038973      7.190759
  H      -3.277615      5.898830      6.373109
  H      -4.545192      5.455307      7.570441
  H      -8.662023      3.441604      3.531906
  H      -8.202506      5.765795     -0.379008
  H      -6.416657      7.201243     -1.384776
  H      -4.327583      7.661233     -0.111209
  H      -3.988042      6.706731      2.143974
  H      -2.590071     -1.474897      5.259383
  H      -1.049455     -2.157891      4.714264
  H      -3.211365     -2.525565      3.252591
  H      -1.642261     -2.201550      2.459442
  H      -7.168950      2.379747      0.972733
  H      -4.062164      3.757844     -2.102317
  H      -1.629153      3.301774     -2.474804
  H      -0.392391      1.788353     -0.937528
  H      -1.530578      0.732416      0.980778
  H      -4.939399     -0.134244      5.937236
  H      -4.014086     -1.206682      7.006972
  H      -5.880726     -0.499967      8.238827
  H      -4.507870      0.417397      8.932756
  H      -6.989492      5.869665      8.171260
  H     -10.861131      5.783799      5.761308
  H     -12.199188      4.006787      4.610205
  H     -11.406974      1.645500      4.640750
  H      -9.301079      1.034922      5.777120
  N      -1.850187      2.428013      3.436969
  H      -1.849281      2.900113      2.528102
97
Coordinates from ORCA-job orca E -6651.601210062366
  N      -2.461602      3.370989      5.914184
  Mo     -2.326974      1.604752      4.943139
  N      -3.098503      0.648194      6.577549
  C      -2.017625      0.430469      7.543740
  C      -0.944857      1.518551      7.504819
  N      -0.454363      1.808289      6.112777
  C      -0.002841      3.229915      5.991747
  C      -1.236403      4.147775      5.747587
  C       0.593616      0.818540      5.686972
  C       0.142323      0.157935      4.376483
  N      -1.270862     -0.062648      4.514470
  H      -1.196692      4.526063      4.715330
  H      -1.214270      5.012372      6.427281
  H       0.682579      3.288998      5.138617
  H       0.553393      3.504489      6.901253
  H       0.703288     -0.777261      4.213873
  H       0.350340      0.839030      3.527461
  H       0.667987      0.050407      6.467641
  H       1.565251      1.324662      5.603108
  H      -2.391289      0.398520      8.583127
  H      -1.557335     -0.560410      7.350140
  H      -1.353957      2.450352      7.904606
  H      -0.087500      1.229424      8.132922
  C      -3.298637      3.790786      7.025185
  C      -3.993023      5.119580      6.712328
  O      -4.985117      4.956775      5.679974
  C      -4.636385      5.271552      4.417760
  O      -3.539267      5.685214      4.081320
  C      -5.807804      5.064661      3.480567
  N      -6.781609      4.286360      3.934400
  C      -7.857094      4.102610      3.132700
  N      -8.060814      4.629959      1.939697
  C      -7.067328      5.423117      1.447403
  C      -7.233617      5.990411      0.160138
  C      -6.242915      6.780188     -0.378044
  C      -5.058438      7.039485      0.352338
  C      -4.867163      6.509535      1.611238
  C      -5.863430      5.679862      2.191815
  C      -1.849292     -1.376136      4.496093
  C      -2.452941     -1.784224      3.134645
  O      -3.034304     -0.714967      2.296152
  C      -3.713250      0.307329      2.747733
  O      -3.956603      0.539028      3.955476
  C      -4.275229      1.164719      1.646954
  N      -5.561212      1.434499      1.804010
  C      -6.145256      2.176191      0.825593
  N      -5.547769      2.726856     -0.213402
  C      -4.213307      2.491725     -0.356192
  C      -3.520726      3.094541     -1.435432
  C      -2.176615      2.849811     -1.611309
  C      -1.474192      1.998876     -0.722110
  C      -2.115919      1.402900      0.342836
  C      -3.498423      1.642675      0.554963
  C      -4.284797     -0.134807      6.857474
  C      -5.103894      0.301057      8.073217
  O      -5.772439      1.566594      7.866908
  C      -6.968324      1.490738      7.233391
  O      -7.440859      0.444886      6.822990
  C      -7.627891      2.845583      7.125146
  N      -7.003777      3.845736      7.731662
  C      -7.560003      5.075766      7.634968
  N      -8.665576      5.405197      6.997248
  C      -9.332680      4.390157      6.379374
  C     -10.528769      4.698986      5.684772
  C     -11.236726      3.702128      5.051018
  C     -10.772409      2.365898      5.085997
  C      -9.607602      2.031778      5.746913
  C      -8.853534      3.034334      6.413021
  H      -2.726936      3.954744      7.961189
  H      -4.065884      3.032805      7.218695
  H      -3.280947      5.901907      6.417977
  H      -4.554896      5.434631      7.601149
  H      -8.635908      3.443385      3.525394
  H      -8.156773      5.772444     -0.377466
  H      -6.368923      7.213540     -1.371454
  H      -4.287550      7.675471     -0.085725
  H      -3.958625      6.718644      2.169811
  H      -2.630014     -1.451553      5.264757
  H      -1.098212     -2.156388      4.722512
  H      -3.248898     -2.531049      3.264827
  H      -1.688619     -2.188417      2.461196
  H      -7.219025      2.343801      0.933170
  H      -4.084366      3.744375     -2.105420
  H      -1.642733      3.311657     -2.443042
  H      -0.411157      1.815587     -0.884453
  H      -1.564088      0.757609      1.024852
  H      -4.937767     -0.129990      5.975823
  H      -4.001906     -1.191828      7.047352
  H      -5.851505     -0.471675      8.297515
  H      -4.474789      0.466904      8.956966
  H      -7.022336      5.881505      8.144524
  H     -10.857051      5.738739      5.676227
  H     -12.157529      3.939811      4.516320
  H     -11.343581      1.586455      4.579372
  H      -9.256229      1.003914      5.764835
  N      -1.872012      2.444868      3.441440
  H      -1.868232      2.922640      2.535665
97
Coordinates from ORCA-job orca E -6651.601706564994
  N      -2.450089      3.377723      5.935021
  Mo     -2.336780      1.620488      4.946082
  N      -3.091331      0.663752      6.589151
  C      -2.002368      0.444586      7.546274
  C      -0.919173      1.521539      7.489259
  N      -0.448758      1.805163      6.089626
  C       0.009917      3.222725      5.955851
  C      -1.223887      4.153380      5.767625
  C       0.586046      0.809334      5.646866
  C       0.109679      0.149552      4.344293
  N      -1.304034     -0.055763      4.499970
  H      -1.202310      4.566572      4.748133
  H      -1.184352      4.994702      6.475311
  H       0.656732      3.275701      5.072535
  H       0.608669      3.489200      6.840589
  H       0.658322     -0.792044      4.176596
  H       0.314230      0.826385      3.491140
  H       0.672547      0.042910      6.427974
  H       1.558163      1.311127      5.544050
  H      -2.366040      0.422470      8.589525
  H      -1.553503     -0.552041      7.355158
  H      -1.309984      2.458542      7.895785
  H      -0.055482      1.222195      8.103772
  C      -3.282442      3.795503      7.049300
  C      -3.980571      5.123791      6.739715
  O      -4.966284      4.960380      5.701515
  C      -4.614041      5.283852      4.442774
  O      -3.520930      5.713863      4.113748
  C      -5.778406      5.068762      3.498356
  N      -6.749477      4.284211      3.946777
  C      -7.817741      4.090563      3.138056
  N      -8.017550      4.614891      1.943078
  C      -7.026808      5.414765      1.456347
  C      -7.189031      5.978886      0.167084
  C      -6.200725      6.774838     -0.366285
  C      -5.022561      7.043242      0.370992
  C      -4.835291      6.516369      1.631815
  C      -5.829525      5.681185      2.208002
  C      -1.896335     -1.363622      4.495477
  C      -2.504587     -1.772257      3.138911
  O      -3.099399     -0.703725      2.308942
  C      -3.759258      0.331079      2.760004
  O      -3.989846      0.580324      3.966797
  C      -4.317191      1.181363      1.650721
  N      -5.607213      1.440384      1.789812
  C      -6.185270      2.167505      0.796154
  N      -5.579373      2.713655     -0.240033
  C      -4.240664      2.491302     -0.362610
  C      -3.538911      3.090503     -1.437896
  C      -2.190958      2.854077     -1.594995
  C      -1.493522      2.014639     -0.691000
  C      -2.144139      1.423269      0.370994
  C      -3.530467      1.656538      0.564959
  C      -4.275293     -0.118062      6.884250
  C      -5.087292      0.329611      8.100578
  O      -5.767004      1.585627      7.875344
  C      -6.976951      1.487780      7.271904
  O      -7.457618      0.429315      6.906028
  C      -7.638171      2.838696      7.130566
  N      -7.027304      3.850111      7.731635
  C      -7.588898      5.075674      7.610274
  N      -8.690468      5.389207      6.957632
  C      -9.342745      4.362291      6.343481
  C     -10.532693      4.653582      5.630843
  C     -11.221916      3.644720      4.995383
  C     -10.743972      2.313685      5.045187
  C      -9.585856      1.996168      5.725664
  C      -8.853030      3.011046      6.396737
  H      -2.704677      3.959898      7.981556
  H      -4.048246      3.037292      7.245921
  H      -3.269624      5.909747      6.452372
  H      -4.549418      5.431609      7.626768
  H      -8.593676      3.424791      3.525180
  H      -8.107101      5.753049     -0.375947
  H      -6.323579      7.205771     -1.361133
  H      -4.253188      7.683596     -0.063349
  H      -3.931491      6.732101      2.195615
  H      -2.676043     -1.421575      5.266129
  H      -1.154739     -2.151594      4.727269
  H      -3.293630     -2.526114      3.270699
  H      -1.740886     -2.166884      2.458912
  H      -7.262204      2.324294      0.886722
  H      -4.098533      3.730431     -2.120596
  H      -1.650278      3.313100     -2.423899
  H      -0.427638      1.836514     -0.839868
  H      -1.596835      0.786685      1.064853
  H      -4.933339     -0.121435      6.005970
  H      -3.989911     -1.172924      7.081747
  H      -5.826436     -0.445032      8.344498
  H      -4.450730      0.516040      8.974848
  H      -7.059848      5.891706      8.112360
  H     -10.870651      5.690016      5.608319
  H     -12.137534      3.869036      4.446207
  H     -11.299000      1.525285      4.534503
  H      -9.224371      0.972062      5.756996
  N      -1.886799      2.470455      3.448503
  H      -1.877821      2.956187      2.547009
97
Coordinates from ORCA-job orca E -6651.602166195363
  N      -2.441086      3.382438      5.959111
  Mo     -2.345468      1.636039      4.950250
  N      -3.082626      0.676040      6.600676
  C      -1.986670      0.456752      7.550390
  C      -0.895763      1.524340      7.476146
  N      -0.444576      1.802951      6.069566
  C       0.019001      3.217653      5.926859
  C      -1.214419      4.158568      5.797148
  C       0.578184      0.802590      5.610619
  C       0.080841      0.147746      4.313329
  N      -1.332997     -0.046695      4.482944
  H      -1.209275      4.612143      4.794294
  H      -1.157893      4.971062      6.536733
  H       0.629400      3.269979      5.017805
  H       0.656182      3.472806      6.788007
  H       0.620104     -0.797849      4.137688
  H       0.281433      0.824424      3.459333
  H       0.673935      0.035872      6.390459
  H       1.551046      1.300135      5.494028
  H      -2.342459      0.444303      8.596636
  H      -1.547548     -0.545066      7.363349
  H      -1.272345      2.465546      7.886693
  H      -0.025557      1.218242      8.078031
  C      -3.274578      3.793815      7.073819
  C      -3.975399      5.122549      6.769129
  O      -4.954066      4.960216      5.724101
  C      -4.595786      5.292397      4.469384
  O      -3.504101      5.732640      4.149142
  C      -5.750943      5.069117      3.515378
  N      -6.719351      4.277136      3.955991
  C      -7.779731      4.075399      3.138843
  N      -7.974521      4.599061      1.942840
  C      -6.985969      5.406133      1.463811
  C      -7.142350      5.968354      0.172951
  C      -6.155420      6.770404     -0.353729
  C      -4.984713      7.047146      0.392263
  C      -4.803472      6.522578      1.655038
  C      -5.796178      5.680940      2.224369
  C      -1.934258     -1.350878      4.492106
  C      -2.545712     -1.760627      3.140215
  O      -3.158453     -0.694218      2.320718
  C      -3.801438      0.350884      2.771431
  O      -4.018090      0.617603      3.977014
  C      -4.360290      1.191414      1.654619
  N      -5.654389      1.436154      1.778829
  C      -6.230765      2.145392      0.770595
  N      -5.620578      2.688144     -0.264624
  C      -4.277600      2.483122     -0.369780
  C      -3.570842      3.081285     -1.442309
  C      -2.218870      2.857646     -1.583478
  C      -1.522259      2.031919     -0.666274
  C      -2.177662      1.443383      0.394248
  C      -3.567804      1.665435      0.572917
  C      -4.263864     -0.104817      6.910488
  C      -5.070711      0.358369      8.124574
  O      -5.758455      1.605734      7.877434
  C      -6.980700      1.489881      7.302332
  O      -7.470573      0.421689      6.979952
  C      -7.641924      2.837134      7.130346
  N      -7.043499      3.858045      7.727690
  C      -7.610279      5.079375      7.585005
  N      -8.707869      5.378495      6.919110
  C      -9.345876      4.341512      6.306665
  C     -10.529497      4.617209      5.577442
  C     -11.200598      3.598034      4.938969
  C     -10.710182      2.272000      5.001312
  C      -9.559066      1.969188      5.700062
  C      -8.846413      2.994750      6.376690
  H      -2.696201      3.954665      8.006496
  H      -4.039252      3.033752      7.266266
  H      -3.264462      5.911153      6.489025
  H      -4.550528      5.424199      7.654219
  H      -8.553063      3.402693      3.518709
  H      -8.054633      5.735460     -0.376814
  H      -6.273518      7.199645     -1.349896
  H      -4.216274      7.692172     -0.036801
  H      -3.905315      6.744793      2.225379
  H      -2.712690     -1.394496      5.264423
  H      -1.199572     -2.144042      4.728954
  H      -3.324810     -2.524763      3.272042
  H      -1.781235     -2.141610      2.453101
  H      -7.310216      2.290482      0.848617
  H      -4.129795      3.710107     -2.135746
  H      -1.674447      3.315720     -2.410470
  H      -0.453455      1.862358     -0.803880
  H      -1.631632      0.817309      1.098749
  H      -4.925110     -0.119493      6.034378
  H      -3.975232     -1.156507      7.119518
  H      -5.803532     -0.415857      8.387534
  H      -4.428583      0.564857      8.990210
  H      -7.090203      5.904137      8.082078
  H     -10.876609      5.650294      5.543022
  H     -12.110986      3.810407      4.376480
  H     -11.249807      1.476101      4.485771
  H      -9.188678      0.948687      5.743045
  N      -1.900320      2.496995      3.458150
  H      -1.885929      2.991510      2.561486
97
Coordinates from ORCA-job orca E -6651.602563355562
  N      -2.427781      3.391227      5.983080
  Mo     -2.354100      1.653195      4.958170
  N      -3.071415      0.690341      6.617176
  C      -1.968031      0.471328      7.558977
  C      -0.870478      1.529988      7.466149
  N      -0.439818      1.801732      6.051726
  C       0.030721      3.212914      5.899067
  C      -1.198888      4.164198      5.825474
  C       0.568649      0.794514      5.577717
  C       0.050428      0.146921      4.284994
  N      -1.363648     -0.036790      4.467865
  H      -1.208290      4.656043      4.840356
  H      -1.122961      4.947517      6.594360
  H       0.605823      3.264471      4.967390
  H       0.703394      3.456486      6.736469
  H       0.580371     -0.802215      4.100168
  H       0.247049      0.824687      3.431222
  H       0.669396      0.026600      6.355862
  H       1.543869      1.284886      5.449701
  H      -2.315477      0.468594      8.608206
  H      -1.538226     -0.535420      7.376355
  H      -1.234538      2.475355      7.878365
  H       0.007013      1.219310      8.054896
  C      -3.262340      3.801123      7.096629
  C      -3.958444      5.133238      6.794350
  O      -4.930448      4.973171      5.742845
  C      -4.563792      5.307560      4.491078
  O      -3.472989      5.756153      4.179420
  C      -5.710072      5.077160      3.528514
  N      -6.676489      4.279192      3.962406
  C      -7.730966      4.072654      3.138605
  N      -7.921450      4.596875      1.942231
  C      -6.933800      5.408746      1.469437
  C      -7.084790      5.970206      0.177618
  C      -6.098479      6.777237     -0.342741
  C      -4.934223      7.060209      0.410970
  C      -4.758483      6.536579      1.675011
  C      -5.750232      5.689430      2.237569
  C      -1.971590     -1.338023      4.494228
  C      -2.589406     -1.750536      3.148590
  O      -3.222414     -0.687871      2.339817
  C      -3.848682      0.367454      2.790261
  O      -4.047299      0.652733      3.993863
  C      -4.414406      1.195760      1.667381
  N      -5.712328      1.423732      1.782115
  C      -6.292370      2.114669      0.762770
  N      -5.683588      2.654976     -0.274476
  C      -4.336689      2.470155     -0.368052
  C      -3.630804      3.069046     -1.440726
  C      -2.274808      2.862949     -1.570724
  C      -1.573301      2.054049     -0.642328
  C      -2.227934      1.466268      0.419055
  C      -3.621806      1.671594      0.586847
  C      -4.248265     -0.093409      6.938705
  C      -5.057043      0.379423      8.148043
  O      -5.754099      1.617334      7.881434
  C      -6.983358      1.484291      7.325088
  O      -7.476935      0.407875      7.038208
  C      -7.649236      2.825573      7.128359
  N      -7.068351      3.855702      7.726977
  C      -7.642136      5.071696      7.563289
  N      -8.731850      5.355725      6.878420
  C      -9.350365      4.308907      6.262467
  C     -10.522866      4.568454      5.509862
  C     -11.170353      3.539039      4.863337
  C     -10.666495      2.218775      4.939955
  C      -9.526423      1.931443      5.662878
  C      -8.839730      2.967559      6.350131
  H      -2.685544      3.955756      8.031496
  H      -4.029911      3.043118      7.283380
  H      -3.243655      5.920060      6.518865
  H      -4.537863      5.434810      7.676553
  H      -8.502980      3.395471      3.513215
  H      -7.992335      5.732576     -0.377898
  H      -6.212161      7.205775     -1.339730
  H      -4.166388      7.709266     -0.013066
  H      -3.865171      6.763675      2.251079
  H      -2.746907     -1.368130      5.270068
  H      -1.241960     -2.134814      4.734957
  H      -3.357981     -2.524896      3.282654
  H      -1.825790     -2.118523      2.453215
  H      -7.374113      2.245262      0.833173
  H      -4.193636      3.684496     -2.142950
  H      -1.731032      3.321578     -2.397838
  H      -0.501612      1.896959     -0.772116
  H      -1.678749      0.853082      1.132550
  H      -4.910134     -0.121170      6.063071
  H      -3.952717     -1.140770      7.159012
  H      -5.783693     -0.396411      8.422886
  H      -4.414871      0.603348      9.009274
  H      -7.135037      5.905114      8.059287
  H     -10.880195      5.597549      5.462817
  H     -12.072011      3.738941      4.282506
  H     -11.186543      1.415438      4.415920
  H      -9.146188      0.915066      5.718047
  N      -1.915476      2.522683      3.469815
  H      -1.896224      3.025823      2.578062
97
Coordinates from ORCA-job orca E -6651.602883720266
  N      -2.423383      3.395644      6.006820
  Mo     -2.362524      1.667387      4.964485
  N      -3.060836      0.697390      6.630204
  C      -1.952338      0.481664      7.567044
  C      -0.852117      1.535746      7.459515
  N      -0.439515      1.803613      6.038475
  C       0.033262      3.213060      5.878351
  C      -1.193947      4.169199      5.858797
  C       0.558927      0.792827      5.552126
  C       0.028685      0.156082      4.259342
  N      -1.385414     -0.024733      4.448542
  H      -1.215553      4.701215      4.894596
  H      -1.103937      4.920440      6.657939
  H       0.574979      3.266842      4.927266
  H       0.736518      3.447631      6.693095
  H       0.554747     -0.792972      4.063148
  H       0.221305      0.839713      3.409662
  H       0.660183      0.020936      6.326379
  H       1.536569      1.277857      5.420758
  H      -2.294814      0.487351      8.618122
  H      -1.527877     -0.528566      7.390445
  H      -1.209501      2.483175      7.872876
  H       0.032759      1.224433      8.036590
  C      -3.263515      3.796785      7.118908
  C      -3.957412      5.132031      6.824812
  O      -4.922744      4.977442      5.766266
  C      -4.545306      5.318139      4.519263
  O      -3.455152      5.777250      4.220735
  C      -5.676736      5.075989      3.542894
  N      -6.638200      4.264598      3.962622
  C      -7.680446      4.049073      3.125327
  N      -7.862655      4.575041      1.928585
  C      -6.877626      5.397423      1.468935
  C      -7.017523      5.958266      0.175652
  C      -6.033052      6.776563     -0.330763
  C      -4.881995      7.071389      0.438571
  C      -4.717107      6.547859      1.704217
  C      -5.707237      5.689785      2.252556
  C      -1.991103     -1.326984      4.491328
  C      -2.611780     -1.744891      3.151044
  O      -3.273833     -0.690477      2.354473
  C      -3.889556      0.370926      2.804646
  O      -4.066622      0.675956      4.005925
  C      -4.472275      1.182769      1.678208
  N      -5.775383      1.381805      1.786030
  C      -6.365919      2.053293      0.759145
  N      -5.764744      2.600033     -0.279164
  C      -4.413019      2.447543     -0.363738
  C      -3.714308      3.056901     -1.435207
  C      -2.352912      2.881710     -1.555335
  C      -1.638777      2.093497     -0.618769
  C      -2.286672      1.496620      0.441681
  C      -3.685503      1.671619      0.599770
  C      -4.233409     -0.088698      6.961399
  C      -5.043104      0.398608      8.164112
  O      -5.743924      1.629654      7.876896
  C      -6.980840      1.487314      7.340671
  O      -7.482697      0.407111      7.084287
  C      -7.642343      2.826459      7.118570
  N      -7.075049      3.861962      7.720867
  C      -7.652066      5.074781      7.541173
  N      -8.732639      5.349517      6.838616
  C      -9.335640      4.296958      6.216679
  C     -10.496742      4.546592      5.443573
  C     -11.125861      3.510820      4.788868
  C     -10.614701      2.194094      4.877662
  C      -9.486252      1.916186      5.622208
  C      -8.819273      2.958981      6.318607
  H      -2.692213      3.940940      8.059065
  H      -4.032478      3.037419      7.293727
  H      -3.240617      5.919848      6.557364
  H      -4.540868      5.429142      7.705691
  H      -8.448652      3.361791      3.488652
  H      -7.915143      5.711603     -0.391882
  H      -6.138064      7.204977     -1.328785
  H      -4.115669      7.729127      0.025288
  H      -3.833391      6.783274      2.291807
  H      -2.763708     -1.350264      5.269879
  H      -1.261308     -2.122546      4.735794
  H      -3.363652     -2.535550      3.284952
  H      -1.846473     -2.092671      2.446905
  H      -7.450557      2.159562      0.823965
  H      -4.286772      3.655570     -2.144096
  H      -1.814514      3.348616     -2.381358
  H      -0.563111      1.959683     -0.741711
  H      -1.728660      0.899266      1.162076
  H      -4.895022     -0.130899      6.085836
  H      -3.932428     -1.131328      7.195977
  H      -5.766869     -0.375116      8.452087
  H      -4.400384      0.638409      9.020753
  H      -7.157813      5.912896      8.042095
  H     -10.860033      5.573098      5.386554
  H     -12.018560      3.703027      4.191801
  H     -11.119795      1.386320      4.345887
  H      -9.101235      0.902093      5.687603
  N      -1.929408      2.547729      3.482033
  H      -1.904873      3.061650      2.596428
97
Coordinates from ORCA-job orca E -6651.603146987183
  N      -2.410863      3.406681      6.022931
  Mo     -2.363183      1.683755      4.969148
  N      -3.051891      0.708002      6.638070
  C      -1.943336      0.490519      7.573794
  C      -0.838689      1.538929      7.460340
  N      -0.436334      1.804346      6.035276
  C       0.043815      3.210201      5.870778
  C      -1.176205      4.174227      5.887529
  C       0.552516      0.787487      5.542488
  C       0.017478      0.165344      4.245118
  N      -1.398021     -0.010987      4.432634
  H      -1.199811      4.737713      4.941438
  H      -1.076167      4.898663      6.710240
  H       0.562244      3.262663      4.906844
  H       0.768311      3.436742      6.669084
  H       0.539548     -0.783778      4.038982
  H       0.211521      0.856022      3.401830
  H       0.644491      0.009144      6.311421
  H       1.535277      1.263706      5.416185
  H      -2.284761      0.501079      8.625344
  H      -1.524441     -0.522707      7.400709
  H      -1.190190      2.487612      7.875754
  H       0.049934      1.224178      8.029402
  C      -3.255517      3.809011      7.131084
  C      -3.938375      5.150175      6.838755
  O      -4.901461      5.003728      5.776939
  C      -4.514404      5.333279      4.529783
  O      -3.420278      5.785399      4.234824
  C      -5.640642      5.088264      3.549321
  N      -6.606873      4.282486      3.969185
  C      -7.648623      4.071138      3.130254
  N      -7.825501      4.594983      1.931993
  C      -6.833824      5.408234      1.470754
  C      -6.966213      5.964013      0.174598
  C      -5.976216      6.776313     -0.331027
  C      -4.826794      7.069386      0.441421
  C      -4.668269      6.548934      1.709121
  C      -5.664255      5.697262      2.256649
  C      -2.000915     -1.314311      4.490727
  C      -2.622994     -1.738321      3.154468
  O      -3.308995     -0.692835      2.365908
  C      -3.916216      0.374717      2.813528
  O      -4.073569      0.699159      4.011326
  C      -4.513123      1.172154      1.684180
  N      -5.818291      1.355212      1.792120
  C      -6.417138      2.018092      0.764216
  N      -5.823921      2.566569     -0.277541
  C      -4.470502      2.429068     -0.362947
  C      -3.779467      3.039012     -1.438895
  C      -2.415864      2.879740     -1.557699
  C      -1.691963      2.106093     -0.616490
  C      -2.332936      1.507754      0.447392
  C      -3.733330      1.668053      0.604465
  C      -4.222336     -0.081700      6.968700
  C      -5.039604      0.407597      8.165303
  O      -5.744228      1.633824      7.868528
  C      -6.983567      1.482234      7.341274
  O      -7.485204      0.397994      7.102361
  C      -7.654139      2.815889      7.116089
  N      -7.105179      3.854581      7.729723
  C      -7.694754      5.061603      7.549278
  N      -8.769484      5.327256      6.834781
  C      -9.352539      4.271308      6.199665
  C     -10.506311      4.511345      5.413036
  C     -11.114575      3.471458      4.745147
  C     -10.589066      2.160470      4.833715
  C      -9.467175      1.892079      5.591536
  C      -8.822302      2.939053      6.302067
  H      -2.689953      3.943699      8.076222
  H      -4.030777      3.054246      7.297009
  H      -3.214990      5.932938      6.574363
  H      -4.521821      5.451255      7.718036
  H      -8.421330      3.389669      3.494747
  H      -7.863017      5.719739     -0.395039
  H      -6.075850      7.201786     -1.330795
  H      -4.056390      7.722513      0.028604
  H      -3.785043      6.781533      2.298348
  H      -2.772040     -1.332411      5.270897
  H      -1.270621     -2.107977      4.739446
  H      -3.360608     -2.542336      3.288158
  H      -1.855974     -2.069866      2.444206
  H      -7.502077      2.116026      0.832551
  H      -4.359487      3.624492     -2.152668
  H      -1.883266      3.347357     -2.386983
  H      -0.614985      1.983804     -0.739308
  H      -1.768604      0.920008      1.171031
  H      -4.880837     -0.131293      6.090956
  H      -3.916936     -1.121328      7.210191
  H      -5.762126     -0.367165      8.453708
  H      -4.401664      0.653870      9.023756
  H      -7.217438      5.902691      8.061173
  H     -10.881159      5.533625      5.356417
  H     -12.001746      3.656184      4.137709
  H     -11.077612      1.349797      4.291163
  H      -9.071793      0.881952      5.656646
  N      -1.929277      2.572459      3.492611
  H      -1.896630      3.097330      2.613651
97
Coordinates from ORCA-job orca E -6651.603402196546
  N      -2.408127      3.414276      6.043490
  Mo     -2.364779      1.699500      4.974067
  N      -3.044369      0.711389      6.643400
  C      -1.937288      0.492899      7.579350
  C      -0.831686      1.540041      7.464967
  N      -0.437751      1.807810      6.037519
  C       0.045209      3.211697      5.871109
  C      -1.169621      4.179943      5.925938
  C       0.545756      0.788477      5.538730
  C       0.013274      0.187331      4.231106
  N      -1.403467      0.008190      4.411415
  H      -1.194106      4.779510      5.002232
  H      -1.064432      4.872768      6.775229
  H       0.539854      3.265148      4.894644
  H       0.789957      3.432056      6.652403
  H       0.536136     -0.758027      4.010193
  H       0.207812      0.891368      3.399411
  H       0.623672     -0.000793      6.298028
  H       1.533862      1.257357      5.425854
  H      -2.278695      0.504275      8.631104
  H      -1.520249     -0.521449      7.407359
  H      -1.180672      2.487679      7.885088
  H       0.060758      1.223303      8.026608
  C      -3.260065      3.809437      7.148609
  C      -3.937711      5.154378      6.862694
  O      -4.896116      5.016096      5.795029
  C      -4.496706      5.340831      4.550267
  O      -3.402359      5.799683      4.266386
  C      -5.608911      5.082975      3.557635
  N      -6.574000      4.271069      3.968881
  C      -7.603532      4.048702      3.117642
  N      -7.768622      4.564674      1.914481
  C      -6.776274      5.381096      1.460742
  C      -6.894173      5.926728      0.158865
  C      -5.904036      6.744932     -0.337153
  C      -4.768696      7.053473      0.450081
  C      -4.623335      6.541140      1.722641
  C      -5.620132      5.684386      2.261038
  C      -1.996586     -1.299628      4.483579
  C      -2.619448     -1.731348      3.151560
  O      -3.340431     -0.699719      2.374366
  C      -3.943296      0.370269      2.821219
  O      -4.072423      0.716269      4.015392
  C      -4.566671      1.151971      1.694707
  N      -5.875781      1.300745      1.805359
  C      -6.492872      1.952239      0.780577
  N      -5.916458      2.513706     -0.263564
  C      -4.559982      2.409922     -0.352263
  C      -3.886402      3.032812     -1.431754
  C      -2.518728      2.911005     -1.549743
  C      -1.772805      2.162985     -0.604874
  C      -2.397139      1.550576      0.461030
  C      -3.801596      1.671887      0.616031
  C      -4.213067     -0.082483      6.969898
  C      -5.035508      0.408339      8.161973
  O      -5.740182      1.632913      7.858583
  C      -6.983964      1.481164      7.342939
  O      -7.492764      0.397368      7.117321
  C      -7.649825      2.815366      7.109544
  N      -7.109363      3.853001      7.732413
  C      -7.698343      5.059861      7.547394
  N      -8.761829      5.326411      6.816623
  C      -9.334438      4.271717      6.169670
  C     -10.475343      4.512969      5.365045
  C     -11.073004      3.473737      4.686397
  C     -10.549001      2.162606      4.781635
  C      -9.439117      1.893284      5.556735
  C      -8.805888      2.939445      6.278622
  H      -2.702303      3.932725      8.100092
  H      -4.038765      3.055318      7.301619
  H      -3.211835      5.937865      6.607228
  H      -4.524283      5.451539      7.741203
  H      -8.375955      3.363922      3.476584
  H      -7.780317      5.671031     -0.422355
  H      -5.992937      7.163533     -1.340895
  H      -3.998491      7.711367      0.044430
  H      -3.750067      6.783871      2.322406
  H      -2.765040     -1.319560      5.266485
  H      -1.260770     -2.087604      4.733924
  H      -3.335797     -2.554620      3.284034
  H      -1.850181     -2.038777      2.432662
  H      -7.579968      2.022454      0.851126
  H      -4.482590      3.596626     -2.149807
  H      -1.999477      3.389215     -2.381521
  H      -0.692738      2.070961     -0.727277
  H      -1.817272      0.981395      1.187562
  H      -4.868844     -0.136549      6.090172
  H      -3.905460     -1.120394      7.215975
  H      -5.758624     -0.365734      8.450642
  H      -4.400559      0.657693      9.021923
  H      -7.231656      5.899831      8.070832
  H     -10.849338      5.535336      5.303921
  H     -11.950468      3.659327      4.065208
  H     -11.029106      1.352578      4.230589
  H      -9.045735      0.882613      5.626336
  N      -1.928273      2.601001      3.507232
  H      -1.887017      3.141194      2.637941
97
Coordinates from ORCA-job orca E -6651.603627458648
  N      -2.403024      3.422753      6.056982
  Mo     -2.363070      1.713927      4.976124
  N      -3.036671      0.715469      6.645050
  C      -1.934883      0.494672      7.584523
  C      -0.828800      1.541058      7.473635
  N      -0.437305      1.809879      6.046059
  C       0.049678      3.210828      5.877388
  C      -1.158788      4.184227      5.959614
  C       0.541943      0.787228      5.545708
  C       0.017632      0.211265      4.223971
  N      -1.400920      0.028631      4.391429
  H      -1.178373      4.815724      5.057066
  H      -1.052156      4.848463      6.831505
  H       0.525675      3.263098      4.891339
  H       0.809900      3.427290      6.644759
  H       0.542192     -0.729279      3.987325
  H       0.214895      0.931090      3.407035
  H       0.598319     -0.015197      6.292920
  H       1.536846      1.246298      5.452917
  H      -2.278297      0.504524      8.635794
  H      -1.518054     -0.519869      7.412005
  H      -1.175990      2.487923      7.897409
  H       0.064405      1.221839      8.032529
  C      -3.261061      3.812164      7.159005
  C      -3.930026      5.162929      6.880309
  O      -4.884123      5.036422      5.806898
  C      -4.472460      5.357242      4.564819
  O      -3.376404      5.818476      4.291359
  C      -5.571808      5.091219      3.560104
  N      -6.540121      4.278965      3.963503
  C      -7.559085      4.050747      3.100951
  N      -7.710384      4.559701      1.893195
  C      -6.713499      5.374137      1.446513
  C      -6.814546      5.909211      0.138816
  C      -5.819486      6.725995     -0.349579
  C      -4.695941      7.043685      0.450958
  C      -4.566370      6.540482      1.728821
  C      -5.568177      5.684546      2.259561
  C      -1.982734     -1.284560      4.477588
  C      -2.606637     -1.726535      3.150647
  O      -3.363047     -0.712033      2.382656
  C      -3.963772      0.359194      2.828178
  O      -4.063457      0.727861      4.017285
  C      -4.618563      1.123141      1.707162
  N      -5.930616      1.234079      1.823926
  C      -6.569563      1.874433      0.805247
  N      -6.013680      2.452036     -0.241192
  C      -4.655059      2.384121     -0.336858
  C      -4.002248      3.024035     -1.419086
  C      -2.631859      2.940576     -1.540570
  C      -1.861600      2.216053     -0.596833
  C      -2.465537      1.586708      0.470996
  C      -3.872590      1.668469      0.628349
  C      -4.205478     -0.081655      6.962952
  C      -5.033555      0.406921      8.151750
  O      -5.737925      1.630703      7.843911
  C      -6.983995      1.478134      7.334691
  O      -7.495323      0.394403      7.114254
  C      -7.648819      2.811721      7.096165
  N      -7.117169      3.849511      7.726296
  C      -7.710315      5.054278      7.541162
  N      -8.767122      5.319364      6.799914
  C      -9.329888      4.264419      6.144626
  C     -10.464233      4.503502      5.330110
  C     -11.054552      3.462873      4.646997
  C     -10.528932      2.152708      4.746997
  C      -9.424222      1.885932      5.530459
  C      -8.798831      2.933555      6.256809
  H      -2.709864      3.922790      8.115840
  H      -4.045717      3.061422      7.299551
  H      -3.200629      5.946672      6.635912
  H      -4.519680      5.455071      7.758578
  H      -8.334956      3.367254      3.455044
  H      -7.691527      5.646409     -0.452996
  H      -5.895635      7.136900     -1.357589
  H      -3.922358      7.701269      0.051227
  H      -3.701673      6.789007      2.338593
  H      -2.747450     -1.308457      5.264085
  H      -1.239398     -2.065172      4.728563
  H      -3.301145     -2.568082      3.284638
  H      -1.836158     -2.011516      2.423668
  H      -7.657562      1.920265      0.884190
  H      -4.615455      3.568914     -2.137313
  H      -2.128852      3.432227     -2.374544
  H      -0.779552      2.156091     -0.721758
  H      -1.868301      1.035128      1.197523
  H      -4.858519     -0.135422      6.081144
  H      -3.898014     -1.119633      7.209198
  H      -5.757854     -0.367182      8.437148
  H      -4.402524      0.656302      9.014672
  H      -7.254539      5.894046      8.074443
  H     -10.839904      5.525118      5.266461
  H     -11.927384      3.646781      4.018795
  H     -11.003503      1.341268      4.193202
  H      -9.030309      0.875603      5.603196
  N      -1.921837      2.625621      3.518089
  H      -1.869784      3.181491      2.659303
97
Coordinates from ORCA-job orca E -6651.603782011882
  N      -2.400586      3.432141      6.073847
  Mo     -2.358926      1.731350      4.978444
  N      -3.030730      0.717563      6.641401
  C      -1.936159      0.493596      7.586726
  C      -0.832011      1.542235      7.485147
  N      -0.438534      1.815317      6.060040
  C       0.051313      3.214353      5.893126
  C      -1.151913      4.190758      5.997238
  C       0.539394      0.791819      5.559328
  C       0.028206      0.242890      4.221096
  N      -1.391988      0.055464      4.372161
  H      -1.165309      4.849070      5.113761
  H      -1.046170      4.830408      6.887545
  H       0.512776      3.268347      4.900099
  H       0.823105      3.426528      6.650085
  H       0.556307     -0.691500      3.968759
  H       0.229147      0.979953      3.421000
  H       0.572398     -0.024482      6.292688
  H       1.540348      1.241986      5.490755
  H      -2.283271      0.496747      8.636852
  H      -1.515842     -0.519027      7.410077
  H      -1.179587      2.486986      7.913291
  H       0.059903      1.220616      8.044903
  C      -3.263792      3.814963      7.173821
  C      -3.929719      5.168305      6.899090
  O      -4.879054      5.049098      5.820760
  C      -4.459246      5.363429      4.579879
  O      -3.362153      5.824717      4.310464
  C      -5.553096      5.093015      3.570241
  N      -6.528802      4.290864      3.975918
  C      -7.542775      4.057825      3.109009
  N      -7.681450      4.550871      1.893390
  C      -6.676039      5.352805      1.443603
  C      -6.762738      5.868660      0.127111
  C      -5.759266      6.673128     -0.364382
  C      -4.641823      6.998107      0.441866
  C      -4.526336      6.513624      1.728234
  C      -5.536448      5.669497      2.262242
  C      -1.963804     -1.262645      4.466940
  C      -2.590910     -1.712919      3.145639
  O      -3.378458     -0.714045      2.386716
  C      -3.977362      0.357489      2.831629
  O      -4.049952      0.745689      4.016536
  C      -4.660477      1.105389      1.716397
  N      -5.973585      1.188955      1.841818
  C      -6.630527      1.822395      0.829840
  N      -6.092698      2.408308     -0.221200
  C      -4.733825      2.365364     -0.326430
  C      -4.099336      3.016059     -1.413009
  C      -2.728240      2.959029     -1.541545
  C      -1.938256      2.251152     -0.601491
  C      -2.523927      1.611757      0.470446
  C      -3.931592      1.667468      0.634925
  C      -4.199701     -0.084605      6.945971
  C      -5.033967      0.391411      8.135788
  O      -5.737772      1.617459      7.834287
  C      -6.981761      1.469004      7.318958
  O      -7.494050      0.387237      7.090996
  C      -7.645174      2.804639      7.088243
  N      -7.120529      3.835833      7.734995
  C      -7.711377      5.042338      7.555869
  N      -8.757517      5.316149      6.802457
  C      -9.312140      4.268391      6.129150
  C     -10.434038      4.517159      5.300287
  C     -11.017514      3.483778      4.600599
  C     -10.497090      2.171318      4.697876
  C      -9.403929      1.895286      5.494236
  C      -8.785262      2.935489      6.236809
  H      -2.717184      3.918832      8.134029
  H      -4.051698      3.065866      7.305509
  H      -3.199401      5.954081      6.664568
  H      -4.524417      5.454111      7.776093
  H      -8.325961      3.384466      3.466238
  H      -7.635106      5.600311     -0.468937
  H      -5.824165      7.068949     -1.379193
  H      -3.861995      7.646772      0.039741
  H      -3.666632      6.767496      2.342939
  H      -2.723170     -1.292642      5.258469
  H      -1.212645     -2.036817      4.714552
  H      -3.266571     -2.569062      3.283249
  H      -1.821645     -1.979284      2.410348
  H      -7.718484      1.851209      0.917599
  H      -4.725882      3.548630     -2.128883
  H      -2.239729      3.459196     -2.379062
  H      -0.855976      2.212689     -0.732593
  H      -1.912517      1.072311      1.194574
  H      -4.849921     -0.130743      6.061813
  H      -3.892617     -1.124917      7.183243
  H      -5.759151     -0.385672      8.410318
  H      -4.407663      0.633600      9.004100
  H      -7.264097      5.876149      8.105320
  H     -10.805860      5.540375      5.239981
  H     -11.880906      3.675302      3.961739
  H     -10.966478      1.365208      4.132028
  H      -9.013873      0.883325      5.563858
  N      -1.911141      2.657734      3.531344
  H      -1.849221      3.232061      2.685425
97
Coordinates from ORCA-job orca E -6651.603868334788
  N      -2.392603      3.439343      6.086550
  Mo     -2.354767      1.746294      4.979386
  N      -3.022695      0.721923      6.638560
  C      -1.936101      0.494507      7.591258
  C      -0.831943      1.542678      7.496314
  N      -0.437051      1.815162      6.073128
  C       0.057863      3.211584      5.903429
  C      -1.139014      4.192668      6.027723
  C       0.535710      0.787738      5.572615
  C       0.036273      0.268277      4.218061
  N      -1.385933      0.079491      4.352426
  H      -1.146163      4.873404      5.161002
  H      -1.031589      4.811096      6.932893
  H       0.503285      3.265396      4.903012
  H       0.842312      3.419463      6.648581
  H       0.565737     -0.660560      3.948946
  H       0.242322      1.022808      3.436121
  H       0.542085     -0.041665      6.291917
  H       1.544057      1.224480      5.528619
  H      -2.287599      0.492993      8.639832
  H      -1.513698     -0.517156      7.412405
  H      -1.177480      2.487230      7.926263
  H       0.057728      1.218042      8.058405
  C      -3.261517      3.815583      7.183786
  C      -3.921744      5.173364      6.914413
  O      -4.859227      5.061013      5.825338
  C      -4.426800      5.382597      4.590754
  O      -3.330463      5.853529      4.335526
  C      -5.505462      5.102220      3.566340
  N      -6.484294      4.300388      3.964737
  C      -7.487078      4.058052      3.087332
  N      -7.611565      4.541309      1.866362
  C      -6.602315      5.342343      1.423499
  C      -6.674910      5.848397      0.102156
  C      -5.667312      6.650764     -0.384036
  C      -4.559706      6.983605      0.432587
  C      -4.458922      6.510503      1.724443
  C      -5.473689      5.668694      2.253906
  C      -1.951417     -1.241826      4.458743
  C      -2.585220     -1.700740      3.145052
  O      -3.403381     -0.717608      2.396007
  C      -3.997675      0.356246      2.840121
  O      -4.042701      0.764411      4.018819
  C      -4.710817      1.087076      1.731583
  N      -6.024835      1.134864      1.863507
  C      -6.702673      1.752160      0.854779
  N      -6.185279      2.346886     -0.201400
  C      -4.826213      2.341306     -0.312004
  C      -4.213426      3.007600     -1.401540
  C      -2.841531      2.990902     -1.532842
  C      -2.028317      2.309117     -0.593216
  C      -2.592243      1.656066      0.482043
  C      -4.000930      1.670197      0.648705
  C      -4.194377     -0.080556      6.934001
  C      -5.032249      0.389907      8.123806
  O      -5.737023      1.615637      7.821789
  C      -6.980030      1.463844      7.304750
  O      -7.487992      0.380804      7.073793
  C      -7.647349      2.797694      7.072484
  N      -7.126596      3.830967      7.719149
  C      -7.721363      5.035309      7.539717
  N      -8.768035      5.305679      6.785258
  C      -9.318612      4.255682      6.112280
  C     -10.441389      4.500125      5.282945
  C     -11.022311      3.464349      4.584773
  C     -10.497886      2.153457      4.683190
  C      -9.403219      1.881655      5.478955
  C      -8.787576      2.924415      6.220735
  H      -2.720027      3.910317      8.147748
  H      -4.054714      3.070068      7.304460
  H      -3.189211      5.961535      6.695312
  H      -4.526221      5.450364      7.787708
  H      -8.273756      3.386350      3.439928
  H      -7.539515      5.572914     -0.501948
  H      -5.720861      7.038179     -1.402812
  H      -3.776294      7.630505      0.034438
  H      -3.607699      6.771521      2.347827
  H      -2.703318     -1.274252      5.257183
  H      -1.193712     -2.011025      4.702211
  H      -3.242827     -2.569587      3.290116
  H      -1.819811     -1.950993      2.400103
  H      -7.790869      1.754308      0.948590
  H      -4.856064      3.523021     -2.115816
  H      -2.370191      3.504095     -2.372404
  H      -0.945663      2.302827     -0.727101
  H      -1.963484      1.137363      1.206629
  H      -4.843107     -0.120202      6.048583
  H      -3.889817     -1.123203      7.164854
  H      -5.757414     -0.389010      8.393152
  H      -4.409264      0.630489      8.994797
  H      -7.277499      5.870893      8.089398
  H     -10.815985      5.522347      5.221767
  H     -11.886427      3.652820      3.945905
  H     -10.965105      1.345034      4.118758
  H      -9.009753      0.871019      5.549525
  N      -1.903632      2.684163      3.542167
  H      -1.830571      3.276850      2.710121
97
Coordinates from ORCA-job orca E -6651.603866355258
  N      -2.387456      3.438196      6.090428
  Mo     -2.344216      1.748450      4.977913
  N      -3.018079      0.718610      6.630907
  C      -1.940738      0.490418      7.593951
  C      -0.838155      1.540454      7.509793
  N      -0.433958      1.812957      6.090618
  C       0.062801      3.208874      5.922595
  C      -1.133020      4.190365      6.043342
  C       0.540412      0.785239      5.596242
  C       0.057589      0.281234      4.230040
  N      -1.365882      0.089537      4.346498
  H      -1.133538      4.874292      5.179060
  H      -1.030210      4.805745      6.951175
  H       0.509973      3.262974      4.923048
  H       0.845758      3.415960      6.669553
  H       0.591427     -0.643273      3.954959
  H       0.269660      1.045608      3.459550
  H       0.528410     -0.050814      6.307884
  H       1.552368      1.215302      5.573122
  H      -2.300700      0.483960      8.639384
  H      -1.513592     -0.519377      7.414807
  H      -1.186776      2.484283      7.938505
  H       0.046683      1.215646      8.079814
  C      -3.261445      3.811200      7.184664
  C      -3.926131      5.167024      6.914811
  O      -4.863248      5.054619      5.826819
  C      -4.435757      5.388354      4.594643
  O      -3.344373      5.870839      4.340078
  C      -5.516558      5.110056      3.571818
  N      -6.494483      4.307160      3.969397
  C      -7.502074      4.072122      3.095763
  N      -7.632699      4.565516      1.879229
  C      -6.624440      5.368869      1.437699
  C      -6.705380      5.889848      0.122522
  C      -5.698531      6.693998     -0.362719
  C      -4.582852      7.012820      0.448732
  C      -4.475085      6.526540      1.735025
  C      -5.489786      5.684617      2.263591
  C      -1.927235     -1.233887      4.455493
  C      -2.562171     -1.699254      3.145764
  O      -3.393237     -0.725957      2.397756
  C      -3.988053      0.348871      2.837597
  O      -4.025156      0.768434      4.012852
  C      -4.713578      1.062942      1.725788
  N      -6.027778      1.103234      1.857850
  C      -6.708820      1.705862      0.841728
  N      -6.194839      2.288180     -0.222999
  C      -4.835980      2.290968     -0.333101
  C      -4.226225      2.948162     -1.430041
  C      -2.854034      2.941678     -1.558133
  C      -2.037046      2.278843     -0.608380
  C      -2.597707      1.635382      0.474102
  C      -4.006849      1.639427      0.637467
  C      -4.193061     -0.083041      6.917017
  C      -5.034216      0.379596      8.108057
  O      -5.736487      1.608941      7.813553
  C      -6.976002      1.463562      7.285860
  O      -7.482648      0.383449      7.039096
  C      -7.638700      2.801016      7.059316
  N      -7.113084      3.829721      7.709451
  C      -7.702363      5.037271      7.535228
  N      -8.749143      5.315199      6.783408
  C      -9.305229      4.270034      6.107798
  C     -10.428511      4.522415      5.281267
  C     -11.015274      3.492057      4.580180
  C     -10.496652      2.178378      4.672921
  C      -9.401860      1.898683      5.465682
  C      -8.779810      2.935914      6.210098
  H      -2.722408      3.908956      8.149650
  H      -4.053220      3.063914      7.303018
  H      -3.195694      5.957621      6.697441
  H      -4.532997      5.439729      7.787846
  H      -8.288232      3.399045      3.446931
  H      -7.575762      5.623864     -0.477556
  H      -5.758265      7.092634     -1.376803
  H      -3.799282      7.660037      0.051387
  H      -3.618948      6.777481      2.356217
  H      -2.675703     -1.269211      5.256957
  H      -1.165128     -1.999610      4.696474
  H      -3.211577     -2.573165      3.296884
  H      -1.798094     -1.944002      2.397726
  H      -7.796861      1.707608      0.937904
  H      -4.870593      3.452144     -2.150605
  H      -2.385420      3.448933     -2.402820
  H      -0.954125      2.280053     -0.740157
  H      -1.965833      1.131777      1.206746
  H      -4.839458     -0.114301      6.029802
  H      -3.891696     -1.128436      7.139887
  H      -5.760792     -0.400943      8.368728
  H      -4.414237      0.613244      8.982882
  H      -7.252898      5.869222      8.085972
  H     -10.798470      5.546594      5.224696
  H     -11.879576      3.686845      3.943479
  H     -10.968344      1.374030      4.106398
  H      -9.011954      0.886371      5.532012
  N      -1.888513      2.695578      3.547475
  H      -1.809831      3.301576      2.725255
97
Coordinates from ORCA-job orca E -6651.603985485868
  N      -2.390313      3.438284      6.099832
  Mo     -2.345491      1.752260      4.982309
  N      -3.015684      0.720139      6.634723
  C      -1.934591      0.492825      7.595468
  C      -0.831920      1.542903      7.507395
  N      -0.434011      1.817228      6.086365
  C       0.059722      3.215685      5.919928
  C      -1.139135      4.193721      6.047356
  C       0.540197      0.792011      5.586514
  C       0.052432      0.285103      4.223469
  N      -1.370780      0.093950      4.343909
  H      -1.146474      4.874453      5.180553
  H      -1.031978      4.810978      6.953393
  H       0.503514      3.274629      4.919359
  H       0.844957      3.419876      6.665347
  H       0.585574     -0.639907      3.948550
  H       0.262930      1.047862      3.450913
  H       0.536278     -0.041874      6.301043
  H       1.550931      1.224851      5.557747
  H      -2.293171      0.486384      8.641210
  H      -1.507770     -0.517083      7.416206
  H      -1.179801      2.486345      7.937294
  H       0.055729      1.218729      8.073356
  C      -3.264567      3.808178      7.194761
  C      -3.933099      5.161100      6.919778
  O      -4.860310      5.038966      5.824353
  C      -4.424957      5.363289      4.592290
  O      -3.328727      5.835771      4.339624
  C      -5.506165      5.089833      3.567813
  N      -6.497067      4.306374      3.971989
  C      -7.505839      4.075737      3.098919
  N      -7.626410      4.556596      1.876409
  C      -6.604787      5.338808      1.427662
  C      -6.675485      5.844597      0.106073
  C      -5.655558      6.626801     -0.387425
  C      -4.535975      6.937126      0.421617
  C      -4.437574      6.465183      1.714162
  C      -5.466712      5.647059      2.252104
  C      -1.935589     -1.228308      4.448143
  C      -2.576691     -1.686561      3.139041
  O      -3.410209     -0.709463      2.399447
  C      -4.002279      0.364713      2.845093
  O      -4.037039      0.780171      4.020836
  C      -4.731007      1.081875      1.737050
  N      -6.045356      1.113837      1.869139
  C      -6.730388      1.714090      0.854190
  N      -6.220041      2.307020     -0.206237
  C      -4.861199      2.321617     -0.314826
  C      -4.256164      2.991117     -1.406956
  C      -2.883929      2.996345     -1.534498
  C      -2.062660      2.332619     -0.589053
  C      -2.618880      1.676788      0.488268
  C      -4.027805      1.668184      0.651315
  C      -4.189392     -0.082091      6.925694
  C      -5.030932      0.380631      8.116358
  O      -5.736095      1.608466      7.822328
  C      -6.970910      1.461127      7.283759
  O      -7.472476      0.380144      7.030618
  C      -7.637424      2.797511      7.061329
  N      -7.119204      3.824385      7.720298
  C      -7.710917      5.031298      7.548323
  N      -8.755375      5.309326      6.793665
  C      -9.304002      4.266102      6.109101
  C     -10.423630      4.519334      5.277980
  C     -11.000495      3.491730      4.564823
  C     -10.476164      2.179851      4.650719
  C      -9.385919      1.898992      5.449175
  C      -8.773640      2.933430      6.205666
  H      -2.726210      3.909812      8.159811
  H      -4.053588      3.058245      7.313397
  H      -3.202841      5.952281      6.703793
  H      -4.546329      5.435159      7.787686
  H      -8.302461      3.418031      3.455684
  H      -7.549981      5.585968     -0.491365
  H      -5.707793      7.014578     -1.406112
  H      -3.741061      7.565927      0.017259
  H      -3.578220      6.710371      2.333165
  H      -2.680699     -1.264833      5.252620
  H      -1.174625     -1.997425      4.682133
  H      -3.225772     -2.560781      3.289802
  H      -1.816268     -1.928491      2.386363
  H      -7.818421      1.706601      0.949734
  H      -4.904586      3.495807     -2.123453
  H      -2.418749      3.513583     -2.375024
  H      -0.979685      2.342906     -0.720086
  H      -1.982983      1.173721      1.217795
  H      -4.836092     -0.115418      6.038711
  H      -3.885764     -1.126630      7.149332
  H      -5.755283     -0.401830      8.377601
  H      -4.411695      0.616870      8.991001
  H      -7.266042      5.861907      8.104803
  H     -10.798211      5.542116      5.226554
  H     -11.861569      3.687182      3.923944
  H     -10.939823      1.378052      4.074021
  H      -8.991096      0.888262      5.510759
  N      -1.895861      2.705101      3.553676
  H      -1.820134      3.315772      2.735006
97
Coordinates from ORCA-job orca E -6651.604046580046
  N      -2.384060      3.438899      6.106213
  Mo     -2.343927      1.754559      4.985796
  N      -3.014017      0.722916      6.638640
  C      -1.931580      0.494060      7.598086
  C      -0.825954      1.540865      7.508014
  N      -0.430812      1.815136      6.086213
  C       0.064787      3.213782      5.921332
  C      -1.133271      4.193222      6.050107
  C       0.540711      0.788921      5.583041
  C       0.049257      0.282159      4.221510
  N      -1.374400      0.094676      4.343644
  H      -1.142271      4.870983      5.180942
  H      -1.023097      4.812299      6.954505
  H       0.509251      3.273554      4.921162
  H       0.850026      3.414571      6.667668
  H       0.579639     -0.644338      3.946209
  H       0.261051      1.043643      3.447983
  H       0.539041     -0.044258      6.298509
  H       1.552111      1.220289      5.552037
  H      -2.289698      0.488736      8.643940
  H      -1.507862     -0.517153      7.419023
  H      -1.170727      2.484986      7.939090
  H       0.062385      1.214394      8.071417
  C      -3.257642      3.809875      7.201026
  C      -3.926782      5.162814      6.923923
  O      -4.850879      5.038971      5.825784
  C      -4.416528      5.375087      4.596396
  O      -3.324559      5.860418      4.349642
  C      -5.490412      5.092267      3.566251
  N      -6.482069      4.308376      3.968001
  C      -7.484264      4.070266      3.089522
  N      -7.598831      4.545038      1.863979
  C      -6.575893      5.326584      1.417383
  C      -6.639257      5.824551      0.092509
  C      -5.617149      6.604727     -0.399646
  C      -4.502038      6.919692      0.413627
  C      -4.410621      6.455317      1.709458
  C      -5.442997      5.640799      2.246926
  C      -1.944629     -1.225279      4.447422
  C      -2.591531     -1.678516      3.139472
  O      -3.428563     -0.699201      2.406472
  C      -4.015968      0.376637      2.854385
  O      -4.043384      0.794510      4.029758
  C      -4.750911      1.092124      1.749298
  N      -6.065073      1.113974      1.883515
  C      -6.756611      1.710160      0.870514
  N      -6.252831      2.307765     -0.190244
  C      -4.894200      2.333937     -0.300711
  C      -4.296499      3.009203     -1.393213
  C      -2.924484      3.025665     -1.523003
  C      -2.096540      2.367254     -0.579626
  C      -2.645870      1.705071      0.497419
  C      -4.054069      1.685835      0.663388
  C      -4.187666     -0.078336      6.932636
  C      -5.028726      0.385475      8.122737
  O      -5.736075      1.611454      7.827422
  C      -6.966200      1.459522      7.279719
  O      -7.460496      0.376305      7.021821
  C      -7.637822      2.792857      7.055165
  N      -7.124541      3.822773      7.713233
  C      -7.719585      5.027504      7.536902
  N      -8.764420      5.300018      6.780884
  C      -9.308129      4.253558      6.097298
  C     -10.427525      4.501108      5.264241
  C     -10.997974      3.470500      4.550222
  C     -10.467254      2.161276      4.637220
  C      -9.377496      1.885842      5.438145
  C      -8.772155      2.923310      6.196171
  H      -2.718991      3.912810      8.165813
  H      -4.046168      3.059712      7.320785
  H      -3.195984      5.953922      6.709193
  H      -4.542000      5.437197      7.790191
  H      -8.280986      3.411652      3.444165
  H      -7.510245      5.561686     -0.508212
  H      -5.663990      6.987040     -1.420646
  H      -3.704588      7.545599      0.009789
  H      -3.554775      6.704355      2.331569
  H      -2.687142     -1.260396      5.254607
  H      -1.186083     -1.998148      4.676957
  H      -3.240380     -2.552895      3.290409
  H      -1.834743     -1.918451      2.382492
  H      -7.844628      1.689003      0.965598
  H      -4.950481      3.507867     -2.108962
  H      -2.464802      3.546981     -2.364009
  H      -1.013887      2.386013     -0.712409
  H      -2.004436      1.205728      1.224801
  H      -4.834827     -0.113449      6.045973
  H      -3.883311     -1.122302      7.157654
  H      -5.751671     -0.397816      8.385570
  H      -4.409814      0.624379      8.996966
  H      -7.277919      5.860816      8.091849
  H     -10.806938      5.522035      5.211582
  H     -11.858755      3.661463      3.907606
  H     -10.925466      1.357360      4.059122
  H      -8.977453      0.877259      5.500970
  N      -1.896346      2.710986      3.559087
  H      -1.822362      3.327496      2.744731
97
Coordinates from ORCA-job orca E -6651.604146744685
  N      -2.377972      3.439546      6.118864
  Mo     -2.334610      1.761546      4.987967
  N      -3.011807      0.723499      6.634475
  C      -1.934280      0.490713      7.599068
  C      -0.826677      1.535552      7.517504
  N      -0.426788      1.815079      6.098351
  C       0.070695      3.215211      5.943484
  C      -1.128502      4.194397      6.068233
  C       0.545545      0.790372      5.593859
  C       0.061796      0.293324      4.226471
  N      -1.363012      0.106210      4.337368
  H      -1.134481      4.870666      5.197639
  H      -1.021178      4.813628      6.972810
  H       0.523776      3.279861      4.947546
  H       0.849687      3.410054      6.697850
  H       0.593120     -0.631534      3.947472
  H       0.279265      1.059704      3.459413
  H       0.538571     -0.046768      6.304813
  H       1.558589      1.218834      5.573099
  H      -2.299001      0.482124      8.642517
  H      -1.511577     -0.520759      7.419037
  H      -1.172269      2.478300      7.951080
  H       0.059683      1.206147      8.082163
  C      -3.256388      3.807419      7.210469
  C      -3.928860      5.158045      6.927334
  O      -4.844885      5.029089      5.823194
  C      -4.406236      5.367610      4.595928
  O      -3.313000      5.852922      4.354586
  C      -5.477469      5.086627      3.561784
  N      -6.486620      4.328903      3.970054
  C      -7.489866      4.098537      3.091314
  N      -7.592190      4.560536      1.859918
  C      -6.551163      5.312843      1.405641
  C      -6.601238      5.793863      0.074013
  C      -5.560089      6.541798     -0.427761
  C      -4.437903      6.839398      0.381955
  C      -4.359268      6.392007      1.684725
  C      -5.412660      5.612367      2.233402
  C      -1.936322     -1.212977      4.434416
  C      -2.586241     -1.656866      3.125122
  O      -3.434350     -0.678020      2.403354
  C      -4.020254      0.397208      2.854493
  O      -4.037819      0.819624      4.028814
  C      -4.768692      1.106431      1.754232
  N      -6.082388      1.111771      1.892014
  C      -6.783998      1.700661      0.881315
  N      -6.290730      2.301589     -0.182166
  C      -4.932747      2.345181     -0.296173
  C      -4.346295      3.026246     -1.390955
  C      -2.974757      3.062122     -1.522691
  C      -2.136374      2.417523     -0.579068
  C      -2.674981      1.749085      0.499538
  C      -4.082135      1.710842      0.667826
  C      -4.187321     -0.076400      6.925124
  C      -5.028796      0.384929      8.115408
  O      -5.737174      1.611475      7.825837
  C      -6.960584      1.459047      7.263663
  O      -7.445492      0.375516      6.989445
  C      -7.636794      2.790850      7.044998
  N      -7.123012      3.820940      7.702301
  C      -7.722849      5.024162      7.532059
  N      -8.774812      5.294283      6.785266
  C      -9.319929      4.247387      6.103422
  C     -10.447897      4.492404      5.281350
  C     -11.019492      3.461580      4.568547
  C     -10.481254      2.154823      4.645680
  C      -9.383308      1.881842      5.436097
  C      -8.777004      2.919346      6.193489
  H      -2.721644      3.913768      8.177032
  H      -4.042418      3.054355      7.328276
  H      -3.197577      5.949382      6.715021
  H      -4.549989      5.433487      7.788981
  H      -8.300279      3.460216      3.451452
  H      -7.477729      5.543109     -0.523833
  H      -5.596690      6.911230     -1.453898
  H      -3.624039      7.438158     -0.030184
  H      -3.498357      6.628952      2.304199
  H      -2.676681     -1.252960      5.243667
  H      -1.178479     -1.988873      4.656035
  H      -3.229191     -2.536379      3.271474
  H      -1.831609     -1.885599      2.362558
  H      -7.871442      1.666332      0.980291
  H      -5.008477      3.512863     -2.107394
  H      -2.523683      3.587849     -2.365565
  H      -1.054265      2.451241     -0.713229
  H      -2.025031      1.259664      1.226314
  H      -4.833306     -0.109296      6.037527
  H      -3.883862     -1.121018      7.148159
  H      -5.751334     -0.399632      8.375941
  H      -4.410713      0.621727      8.990820
  H      -7.279206      5.857841      8.084853
  H     -10.832978      5.511523      5.235855
  H     -11.886857      3.650407      3.934249
  H     -10.940083      1.351087      4.067854
  H      -8.977068      0.875372      5.491998
  N      -1.884364      2.731527      3.571828
  H      -1.809329      3.365286      2.771087
97
Coordinates from ORCA-job orca E -6651.604286930429
  N      -2.366052      3.439404      6.128905
  Mo     -2.317539      1.765949      4.989144
  N      -3.006939      0.725613      6.630170
  C      -1.936196      0.489760      7.601970
  C      -0.825934      1.531922      7.529822
  N      -0.417813      1.814684      6.113898
  C       0.082845      3.215457      5.968428
  C      -1.117980      4.195550      6.081164
  C       0.556543      0.790152      5.612606
  C       0.083299      0.299533      4.239648
  N      -1.342868      0.114149      4.335924
  H      -1.119499      4.865746      5.205633
  H      -1.015444      4.819953      6.982550
  H       0.550225      3.282145      4.979181
  H       0.851457      3.406154      6.734367
  H       0.615470     -0.624880      3.960678
  H       0.308862      1.068287      3.477420
  H       0.543639     -0.049461      6.320668
  H       1.571063      1.215682      5.602344
  H      -2.308805      0.480102      8.642570
  H      -1.515254     -0.522677      7.423052
  H      -1.172591      2.473939      7.964432
  H       0.057205      1.199516      8.097583
  C      -3.247251      3.803310      7.219185
  C      -3.929073      5.148236      6.931729
  O      -4.840369      5.010931      5.825317
  C      -4.403764      5.364886      4.601722
  O      -3.315526      5.865646      4.369028
  C      -5.469707      5.083212      3.561806
  N      -6.497124      4.351631      3.972679
  C      -7.499403      4.130511      3.090908
  N      -7.587810      4.583373      1.855023
  C      -6.528470      5.307166      1.397447
  C      -6.563563      5.775805      0.060890
  C      -5.502438      6.490972     -0.446431
  C      -4.374531      6.767295      0.362549
  C      -4.310794      6.333283      1.670692
  C      -5.385770      5.588403      2.226147
  C      -1.921708     -1.203278      4.423515
  C      -2.573508     -1.634379      3.111513
  O      -3.437595     -0.657824      2.404299
  C      -4.023059      0.416165      2.857804
  O      -4.025274      0.848469      4.028843
  C      -4.792978      1.111450      1.763494
  N      -6.105673      1.092096      1.906954
  C      -6.822242      1.667487      0.898452
  N      -6.344755      2.270833     -0.170598
  C      -4.987964      2.339102     -0.290774
  C      -4.417739      3.024104     -1.391337
  C      -3.047360      3.088282     -1.525595
  C      -2.193927      2.469193     -0.578596
  C      -2.716880      1.795894      0.504709
  C      -4.122374      1.728748      0.674828
  C      -4.184966     -0.072836      6.914912
  C      -5.029664      0.384976      8.103975
  O      -5.739404      1.612110      7.820811
  C      -6.950805      1.460204      7.233167
  O      -7.419788      0.376825      6.931136
  C      -7.634741      2.789690      7.025290
  N      -7.124543      3.817368      7.689119
  C      -7.731245      5.018609      7.531048
  N      -8.788836      5.288640      6.792423
  C      -9.331275      4.244434      6.104414
  C     -10.465975      4.490136      5.291971
  C     -11.034670      3.462816      4.571846
  C     -10.486193      2.159472      4.631542
  C      -9.381860      1.885825      5.412791
  C      -8.778707      2.919241      6.178439
  H      -2.713988      3.916391      8.185632
  H      -4.027290      3.044320      7.338985
  H      -3.201624      5.943143      6.719645
  H      -4.554363      5.421615      7.791059
  H      -8.323842      3.511615      3.453022
  H      -7.444135      5.539100     -0.536556
  H      -5.527156      6.850262     -1.476516
  H      -3.543771      7.338961     -0.054307
  H      -3.446608      6.556360      2.290473
  H      -2.660841     -1.249160      5.233992
  H      -1.166072     -1.983845      4.636185
  H      -3.207648     -2.521646      3.249422
  H      -1.820584     -1.846300      2.342424
  H      -7.908457      1.618009      1.005686
  H      -5.090880      3.490259     -2.110808
  H      -2.608891      3.617628     -2.372803
  H      -1.112956      2.526025     -0.713879
  H      -2.055131      1.325247      1.233491
  H      -4.827958     -0.104049      6.025128
  H      -3.882834     -1.118100      7.136821
  H      -5.751759     -0.401389      8.360728
  H      -4.414211      0.619079      8.981941
  H      -7.288613      5.850328      8.087621
  H     -10.858372      5.506921      5.259341
  H     -11.907158      3.651891      3.944722
  H     -10.942347      1.358929      4.047232
  H      -8.967485      0.882212      5.455384
  N      -1.859071      2.748460      3.584433
  H      -1.782092      3.404432      2.802025
97
Coordinates from ORCA-job orca E -6651.604409935629
  N      -2.357113      3.440245      6.135288
  Mo     -2.298952      1.768995      4.989757
  N      -3.000628      0.727167      6.626142
  C      -1.936630      0.487947      7.604147
  C      -0.825904      1.529567      7.542957
  N      -0.408068      1.818068      6.130793
  C       0.093310      3.219892      5.996535
  C      -1.110824      4.199732      6.089628
  C       0.571085      0.795271      5.634217
  C       0.107858      0.306260      4.256955
  N      -1.319110      0.120496      4.340822
  H      -1.106862      4.861997      5.208113
  H      -1.016683      4.832766      6.985686
  H       0.580232      3.288725      5.016784
  H       0.846636      3.409984      6.777624
  H       0.641850     -0.617959      3.980634
  H       0.339552      1.075422      3.497089
  H       0.556031     -0.045969      6.340200
  H       1.585196      1.221712      5.630524
  H      -2.315677      0.476639      8.642522
  H      -1.516701     -0.524890      7.425189
  H      -1.175701      2.469665      7.979189
  H       0.054215      1.195057      8.114022
  C      -3.241393      3.798492      7.224792
  C      -3.935860      5.135501      6.935981
  O      -4.844297      4.989236      5.828615
  C      -4.410798      5.362459      4.609263
  O      -3.327218      5.877847      4.385964
  C      -5.473185      5.089841      3.563707
  N      -6.520927      4.386570      3.973064
  C      -7.523493      4.184209      3.087213
  N      -7.596620      4.635751      1.849894
  C      -6.517927      5.331109      1.394000
  C      -6.538726      5.799815      0.057011
  C      -5.457089      6.483180     -0.450362
  C      -4.322209      6.727054      0.359049
  C      -4.272942      6.294821      1.668322
  C      -5.370256      5.583971      2.224976
  C      -1.901465     -1.195963      4.417689
  C      -2.549849     -1.613948      3.100524
  O      -3.430919     -0.641932      2.406471
  C      -4.020265      0.429686      2.859433
  O      -4.009128      0.875418      4.025465
  C      -4.811297      1.108218      1.769936
  N      -6.122473      1.072867      1.922266
  C      -6.852069      1.637024      0.916298
  N      -6.388899      2.231531     -0.163843
  C      -5.033258      2.311049     -0.295574
  C      -4.476213      2.982993     -1.410455
  C      -3.107275      3.063700     -1.550896
  C      -2.241480      2.475046     -0.596068
  C      -2.751497      1.812370      0.499837
  C      -4.155433      1.727223      0.674199
  C      -4.180079     -0.072657      6.901093
  C      -5.030491      0.379404      8.088381
  O      -5.741418      1.607443      7.812488
  C      -6.941281      1.458253      7.201001
  O      -7.395534      0.376661      6.870263
  C      -7.632457      2.785760      7.006495
  N      -7.124009      3.809814      7.677181
  C      -7.736479      5.009548      7.533495
  N      -8.799836      5.281343      6.803958
  C      -9.341217      4.241098      6.109124
  C     -10.482702      4.489452      5.307129
  C     -11.050752      3.466787      4.579857
  C     -10.494005      2.166353      4.621261
  C      -9.382881      1.890337      5.392106
  C      -8.780835      2.918290      6.165739
  H      -2.709665      3.918041      8.191125
  H      -4.013211      3.031437      7.346844
  H      -3.216023      5.937262      6.724427
  H      -4.564535      5.403273      7.794843
  H      -8.363846      3.586252      3.447940
  H      -7.424095      5.585092     -0.541530
  H      -5.470140      6.840794     -1.481219
  H      -3.474292      7.272715     -0.058054
  H      -3.404550      6.496083      2.289644
  H      -2.642227     -1.248556      5.226723
  H      -1.147952     -1.980185      4.624306
  H      -3.172896     -2.511076      3.224633
  H      -1.795027     -1.804702      2.327679
  H      -7.936848      1.582861      1.035652
  H      -5.157586      3.427343     -2.135532
  H      -2.679416      3.584760     -2.408568
  H      -1.161916      2.546782     -0.734970
  H      -2.080977      1.363837      1.234581
  H      -4.818540     -0.102758      6.008238
  H      -3.878223     -1.118287      7.122044
  H      -5.752494     -0.408925      8.339777
  H      -4.418231      0.609020      8.969699
  H      -7.294108      5.838119      8.094972
  H     -10.880561      5.504401      5.287914
  H     -11.928526      3.657593      3.960746
  H     -10.949398      1.369807      4.030971
  H      -8.962152      0.888925      5.419637
  N      -1.829332      2.761628      3.595429
  H      -1.751646      3.440543      2.832653
97
Coordinates from ORCA-job orca E -6651.604490048026
  N      -2.351010      3.444353      6.149287
  Mo     -2.285717      1.779080      4.993551
  N      -2.991113      0.729071      6.624766
  C      -1.933130      0.484907      7.607396
  C      -0.822969      1.527029      7.555401
  N      -0.401130      1.822488      6.145609
  C       0.100734      3.224488      6.020691
  C      -1.103880      4.203878      6.114228
  C       0.579260      0.801192      5.648201
  C       0.123307      0.322963      4.264044
  N      -1.304627      0.136292      4.337340
  H      -1.095413      4.873600      5.238598
  H      -1.014132      4.830821      7.015122
  H       0.591224      3.298614      5.043101
  H       0.850980      3.411532      6.805527
  H       0.658854     -0.598987      3.983064
  H       0.358621      1.098251      3.511802
  H       0.557722     -0.045583      6.347278
  H       1.594142      1.225687      5.652988
  H      -2.316238      0.469833      8.644361
  H      -1.512938     -0.527514      7.426186
  H      -1.174362      2.464803      7.995104
  H       0.055892      1.190014      8.127026
  C      -3.242201      3.796663      7.234930
  C      -3.943102      5.129457      6.943968
  O      -4.843773      4.978275      5.830513
  C      -4.406057      5.360180      4.614941
  O      -3.324580      5.883581      4.399781
  C      -5.461048      5.087938      3.562192
  N      -6.527495      4.413852      3.972105
  C      -7.526092      4.218469      3.080072
  N      -7.578085      4.652041      1.835355
  C      -6.480383      5.316686      1.379023
  C      -6.479852      5.765831      0.035002
  C      -5.379170      6.417169     -0.473347
  C      -4.245277      6.646449      0.341718
  C      -4.216681      6.233445      1.657751
  C      -5.334798      5.557435      2.216472
  C      -1.886464     -1.181277      4.407374
  C      -2.532234     -1.589834      3.087245
  O      -3.438016     -0.627384      2.410260
  C      -4.029803      0.441808      2.864940
  O      -3.998761      0.902619      4.024406
  C      -4.847704      1.103377      1.784458
  N      -6.156444      1.039684      1.946979
  C      -6.904996      1.593971      0.949089
  N      -6.462643      2.195770     -0.135646
  C      -5.109730      2.301998     -0.278418
  C      -4.573903      2.981146     -1.399189
  C      -3.207938      3.093584     -1.546524
  C      -2.323224      2.531084     -0.593314
  C      -2.812105      1.860549      0.507398
  C      -4.213075      1.740601      0.686776
  C      -4.171956     -0.073273      6.887329
  C      -5.030182      0.369944      8.072693
  O      -5.741039      1.599441      7.802447
  C      -6.933136      1.454515      7.174810
  O      -7.379247      0.375999      6.823331
  C      -7.628478      2.781540      6.992350
  N      -7.128262      3.799468      7.678467
  C      -7.745716      4.998008      7.547425
  N      -8.807467      5.273938      6.816914
  C      -9.340361      4.240042      6.106250
  C     -10.480133      4.493025      5.303136
  C     -11.039886      3.477071      4.560104
  C     -10.476127      2.179247      4.586452
  C      -9.366699      1.898807      5.358246
  C      -8.773310      2.919520      6.147759
  H      -2.715995      3.917461      8.204148
  H      -4.010326      3.025191      7.352472
  H      -3.228102      5.937018      6.738568
  H      -4.579168      5.391166      7.799320
  H      -8.382798      3.645202      3.442521
  H      -7.364923      5.561558     -0.567708
  H      -5.375774      6.759313     -1.509538
  H      -3.381522      7.165949     -0.076372
  H      -3.349581      6.425741      2.283845
  H      -2.627078     -1.240514      5.216173
  H      -1.132560     -1.966563      4.608622
  H      -3.137655     -2.500619      3.198263
  H      -1.776342     -1.753390      2.309063
  H      -7.987575      1.524248      1.080875
  H      -5.268638      3.408423     -2.121929
  H      -2.797030      3.621612     -2.408286
  H      -1.246426      2.630046     -0.736883
  H      -2.128149      1.432693      1.242139
  H      -4.805426     -0.098632      5.990958
  H      -3.870794     -1.120129      7.103830
  H      -5.752842     -0.420724      8.314992
  H      -4.422850      0.593597      8.958893
  H      -7.309902      5.821593      8.121284
  H     -10.883033      5.506155      5.295610
  H     -11.916287      3.671438      3.940117
  H     -10.924918      1.388104      3.983911
  H      -8.940684      0.899250      5.373236
  N      -1.806739      2.783193      3.610417
  H      -1.723071      3.484238      2.868526
97
Coordinates from ORCA-job orca E -6651.604606873159
  N      -2.350371      3.448750      6.151236
  Mo     -2.279050      1.782850      4.996442
  N      -2.982609      0.730675      6.628120
  C      -1.925887      0.486256      7.610527
  C      -0.819051      1.531989      7.559143
  N      -0.396176      1.830173      6.149341
  C       0.103012      3.231945      6.026717
  C      -1.102853      4.209705      6.119048
  C       0.586027      0.810462      5.651704
  C       0.126893      0.326563      4.269046
  N      -1.300842      0.139298      4.347218
  H      -1.093875      4.883668      5.247143
  H      -1.016443      4.835649      7.021250
  H       0.593325      3.308632      5.049216
  H       0.852470      3.423093      6.811375
  H       0.662206     -0.596449      3.991080
  H       0.359305      1.099528      3.513681
  H       0.569731     -0.035332      6.351791
  H       1.598456      1.240170      5.648151
  H      -2.306730      0.471665      8.648626
  H      -1.503951     -0.525467      7.429426
  H      -1.173090      2.468943      7.998530
  H       0.060133      1.196953      8.131593
  C      -3.243195      3.795846      7.237376
  C      -3.950379      5.125557      6.951948
  O      -4.849210      4.975846      5.835623
  C      -4.409140      5.369370      4.624139
  O      -3.327249      5.894328      4.414932
  C      -5.459945      5.107056      3.565844
  N      -6.534062      4.441367      3.968864
  C      -7.527724      4.251470      3.069384
  N      -7.565293      4.680977      1.822770
  C      -6.460688      5.340405      1.374990
  C      -6.447612      5.789844      0.030963
  C      -5.341317      6.439117     -0.467784
  C      -4.213062      6.664012      0.356620
  C      -4.196301      6.249160      1.672086
  C      -5.321259      5.577107      2.221643
  C      -1.880761     -1.179633      4.411515
  C      -2.517705     -1.583946      3.087104
  O      -3.437371     -0.629193      2.417968
  C      -4.033751      0.438248      2.870500
  O      -3.994993      0.913538      4.023072
  C      -4.864399      1.089433      1.793407
  N      -6.171650      1.024680      1.967880
  C      -6.929245      1.574474      0.974450
  N      -6.497412      2.167799     -0.119398
  C      -5.145848      2.270392     -0.276963
  C      -4.620008      2.933269     -1.412245
  C      -3.255491      3.045013     -1.572141
  C      -2.361472      2.500298     -0.617104
  C      -2.840072      1.844891      0.497042
  C      -4.239978      1.720933      0.686290
  C      -4.163082     -0.075323      6.880989
  C      -5.029032      0.362093      8.063554
  O      -5.739703      1.591422      7.791689
  C      -6.930947      1.447342      7.162200
  O      -7.375605      0.370409      6.804371
  C      -7.630937      2.773423      6.990105
  N      -7.143274      3.784490      7.695288
  C      -7.767918      4.980571      7.577381
  N      -8.825779      5.260386      6.842261
  C      -9.345187      4.233641      6.111583
  C     -10.480418      4.490628      5.303038
  C     -11.027083      3.481928      4.540514
  C     -10.454249      2.187810      4.552179
  C      -9.349160      1.903529      5.328998
  C      -8.769321      2.916535      6.137870
  H      -2.717795      3.914713      8.207373
  H      -4.008099      3.020681      7.352213
  H      -3.242720      5.941094      6.753206
  H      -4.590076      5.376703      7.807953
  H      -8.392216      3.687043      3.427287
  H      -7.328831      5.589926     -0.579034
  H      -5.328850      6.781988     -1.503675
  H      -3.344637      7.181819     -0.053917
  H      -3.333797      6.439488      2.305351
  H      -2.625510     -1.240666      5.216028
  H      -1.127515     -1.964774      4.615874
  H      -3.110557     -2.504355      3.184942
  H      -1.756435     -1.727632      2.310001
  H      -8.010553      1.510781      1.119199
  H      -5.320914      3.352001     -2.134451
  H      -2.852775      3.561058     -2.445074
  H      -1.286159      2.602087     -0.769624
  H      -2.150876      1.432319      1.235491
  H      -4.792221     -0.098659      5.981661
  H      -3.861815     -1.122546      7.095995
  H      -5.752371     -0.429777      8.299724
  H      -4.425602      0.582899      8.953155
  H      -7.342929      5.798525      8.167203
  H     -10.889920      5.501170      5.307025
  H     -11.899903      3.679656      3.916471
  H     -10.892928      1.402189      3.935057
  H      -8.917164      0.906346      5.331188
  N      -1.791955      2.784010      3.612916
  H      -1.706961      3.493541      2.879030
97
Coordinates from ORCA-job orca E -6651.604677616911
  N      -2.351700      3.452147      6.162279
  Mo     -2.276545      1.791370      5.001478
  N      -2.975992      0.731407      6.630883
  C      -1.919317      0.484924      7.611831
  C      -0.814327      1.532591      7.561774
  N      -0.393473      1.837112      6.152421
  C       0.102161      3.240304      6.036082
  C      -1.105545      4.215091      6.135504
  C       0.589394      0.821558      5.647911
  C       0.125023      0.336140      4.266761
  N      -1.302549      0.148984      4.351180
  H      -1.098448      4.895567      5.268618
  H      -1.020402      4.835852      7.041612
  H       0.589300      3.324101      5.057626
  H       0.853414      3.430531      6.819299
  H       0.659472     -0.587171      3.988333
  H       0.354358      1.108942      3.510295
  H       0.580907     -0.024392      6.347890
  H       1.599569      1.256203      5.636659
  H      -2.298745      0.468108      8.650522
  H      -1.496149     -0.525947      7.428988
  H      -1.169681      2.467857      8.003733
  H       0.065829      1.197766      8.132937
  C      -3.248559      3.793159      7.246886
  C      -3.959267      5.121356      6.964188
  O      -4.849906      4.973054      5.840389
  C      -4.402969      5.373388      4.633818
  O      -3.319806      5.899049      4.433495
  C      -5.449743      5.120911      3.568749
  N      -6.534623      4.470317      3.967297
  C      -7.524056      4.286789      3.061580
  N      -7.546102      4.707291      1.811651
  C      -6.430969      5.352448      1.369014
  C      -6.403315      5.794156      0.022694
  C      -5.286881      6.429364     -0.471478
  C      -4.162216      6.646543      0.359884
  C      -4.159512      6.238830      1.677722
  C      -5.295580      5.582313      2.223045
  C      -1.882308     -1.170405      4.406659
  C      -2.513024     -1.567119      3.078199
  O      -3.445944     -0.616965      2.421143
  C      -4.043153      0.449419      2.874600
  O      -3.996695      0.935856      4.021925
  C      -4.885439      1.092788      1.801977
  N      -6.191306      1.027143      1.985887
  C      -6.956225      1.569210      0.993867
  N      -6.532977      2.151184     -0.109525
  C      -5.182874      2.253309     -0.277873
  C      -4.665667      2.903191     -1.424796
  C      -3.302502      3.016935     -1.593836
  C      -2.401236      2.488698     -0.636205
  C      -2.871205      1.845389      0.488393
  C      -4.269555      1.717419      0.686126
  C      -4.156246     -0.075980      6.879763
  C      -5.025019      0.358868      8.061312
  O      -5.736869      1.586639      7.786362
  C      -6.930607      1.439408      7.162725
  O      -7.377119      0.361332      6.811231
  C      -7.632161      2.764684      6.990153
  N      -7.150920      3.774632      7.701345
  C      -7.779570      4.968876      7.585622
  N      -8.837298      5.247102      6.849495
  C      -9.349239      4.221655      6.111866
  C     -10.483703      4.476763      5.301484
  C     -11.021935      3.469627      4.530942
  C     -10.440379      2.179315      4.534937
  C      -9.335864      1.896878      5.313272
  C      -8.766337      2.907537      6.132330
  H      -2.726093      3.909388      8.218807
  H      -4.011915      3.015768      7.356093
  H      -3.255063      5.942098      6.774602
  H      -4.606562      5.364282      7.816928
  H      -8.398199      3.735947      3.416899
  H      -7.282625      5.601184     -0.592341
  H      -5.263616      6.766684     -1.508983
  H      -3.285197      7.152344     -0.047319
  H      -3.299102      6.422859      2.315540
  H      -2.630041     -1.233455      5.208205
  H      -1.130464     -1.956915      4.611065
  H      -3.094216     -2.496048      3.163671
  H      -1.748944     -1.691011      2.300274
  H      -8.036416      1.505622      1.146428
  H      -5.371864      3.311696     -2.147646
  H      -2.906513      3.522156     -2.476127
  H      -1.327225      2.593607     -0.795566
  H      -2.177162      1.446494      1.230010
  H      -4.784019     -0.097819      5.979453
  H      -3.854656     -1.123380      7.093383
  H      -5.747725     -0.433970      8.295922
  H      -4.422845      0.580407      8.951649
  H      -7.359354      5.786282      8.179523
  H     -10.899233      5.484809      5.310505
  H     -11.894116      3.666140      3.905627
  H     -10.871643      1.395228      3.910687
  H      -8.897774      0.902432      5.309157
  N      -1.785707      2.798249      3.622538
  H      -1.701128      3.519408      2.899852
97
Coordinates from ORCA-job orca E -6651.604744440568
  N      -2.348740      3.455350      6.175411
  Mo     -2.270545      1.800811      5.007202
  N      -2.968278      0.733477      6.633520
  C      -1.912052      0.483256      7.613109
  C      -0.807154      1.531349      7.566037
  N      -0.387111      1.842950      6.158042
  C       0.105712      3.247719      6.050044
  C      -1.103773      4.219509      6.156283
  C       0.596247      0.832106      5.645420
  C       0.126445      0.345375      4.266255
  N      -1.301103      0.159325      4.357257
  H      -1.097305      4.905929      5.293810
  H      -1.020169      4.834498      7.066545
  H       0.591351      3.339497      5.071565
  H       0.857862      3.434976      6.833166
  H       0.659505     -0.578644      3.987824
  H       0.353541      1.117688      3.508545
  H       0.596300     -0.013830      6.345538
  H       1.604271      1.271426      5.626897
  H      -2.291163      0.462689      8.651890
  H      -1.488024     -0.526809      7.427476
  H      -1.163245      2.464829      8.011345
  H       0.073025      1.195486      8.136629
  C      -3.248404      3.789546      7.259739
  C      -3.962577      5.117142      6.981835
  O      -4.846415      4.973650      5.851933
  C      -4.395638      5.386355      4.651700
  O      -3.312516      5.915646      4.461134
  C      -5.436860      5.139581      3.578936
  N      -6.533496      4.506528      3.973128
  C      -7.516506      4.326075      3.059811
  N      -7.520536      4.732395      1.804912
  C      -6.393657      5.360690      1.367496
  C      -6.348129      5.789601      0.017615
  C      -5.220187      6.408440     -0.471433
  C      -4.101264      6.621036      0.368853
  C      -4.116008      6.225814      1.690518
  C      -5.264397      5.586929      2.230748
  C      -1.881952     -1.159683      4.399480
  C      -2.507487     -1.546024      3.066701
  O      -3.457607     -0.601790      2.425784
  C      -4.053876      0.464406      2.880292
  O      -3.994515      0.965869      4.020781
  C      -4.913647      1.095445      1.814118
  N      -6.217133      1.028365      2.013571
  C      -6.994780      1.557607      1.024628
  N      -6.586070      2.125145     -0.091797
  C      -5.238591      2.230148     -0.276564
  C      -4.737124      2.866017     -1.438450
  C      -3.376493      2.987099     -1.622020
  C      -2.462689      2.482008     -0.663603
  C      -2.917163      1.851249      0.474239
  C      -4.312337      1.712881      0.685817
  C      -4.150113     -0.072266      6.879040
  C      -5.021859      0.360663      8.059013
  O      -5.734977      1.586718      7.779734
  C      -6.928795      1.435972      7.157312
  O      -7.373924      0.356924      6.807514
  C      -7.633650      2.759493      6.984317
  N      -7.167944      3.767050      7.709151
  C      -7.806577      4.956681      7.597926
  N      -8.862741      5.230821      6.857806
  C      -9.357663      4.207854      6.105433
  C     -10.489677      4.458050      5.289962
  C     -11.008813      3.453704      4.502817
  C     -10.409387      2.171480      4.493738
  C      -9.307562      1.893622      5.277422
  C      -8.759301      2.900595      6.115367
  H      -2.727305      3.903064      8.232655
  H      -4.010457      3.010294      7.363810
  H      -3.260790      5.942157      6.801774
  H      -4.616413      5.351189      7.832029
  H      -8.401625      3.791616      3.412873
  H      -7.223950      5.601168     -0.603842
  H      -5.183593      6.736467     -1.511536
  H      -3.214683      7.113025     -0.034582
  H      -3.259633      6.406308      2.334770
  H      -2.632653     -1.226104      5.198088
  H      -1.131939     -1.948520      4.602004
  H      -3.074884     -2.484421      3.139342
  H      -1.742360     -1.647043      2.286369
  H      -8.073157      1.492747      1.190021
  H      -5.453142      3.258842     -2.160323
  H      -2.992434      3.480980     -2.515920
  H      -1.391081      2.594816     -0.833578
  H      -2.213336      1.471138      1.216772
  H      -4.776723     -0.090869      5.977638
  H      -3.850079     -1.120556      7.090375
  H      -5.743890     -0.433381      8.291266
  H      -4.422370      0.583657      8.950860
  H      -7.398106      5.773078      8.201273
  H     -10.918254      5.460522      5.308115
  H     -11.878891      3.646735      3.873469
  H     -10.824416      1.390206      3.855103
  H      -8.856220      0.905139      5.263782
  N      -1.773121      2.814517      3.635202
  H      -1.688796      3.550630      2.927694
97
Coordinates from ORCA-job orca E -6651.604831375682
  N      -2.344083      3.458715      6.191390
  Mo     -2.263699      1.811305      5.014638
  N      -2.959914      0.735642      6.637248
  C      -1.904169      0.481544      7.615733
  C      -0.799184      1.529932      7.572929
  N      -0.379983      1.848277      6.166816
  C       0.111053      3.254650      6.066683
  C      -1.099828      4.223903      6.181890
  C       0.603233      0.841402      5.646438
  C       0.130448      0.358433      4.266993
  N      -1.297158      0.172413      4.361464
  H      -1.092828      4.917712      5.325063
  H      -1.017450      4.830259      7.097939
  H       0.595032      3.353485      5.088062
  H       0.864590      3.437421      6.849558
  H       0.662977     -0.564896      3.985563
  H       0.356009      1.133061      3.511147
  H       0.607416     -0.006478      6.344338
  H       1.610589      1.282244      5.626325
  H      -2.283870      0.455239      8.654145
  H      -1.478797     -0.527294      7.425751
  H      -1.156256      2.461175      8.022311
  H       0.080914      1.192768      8.142867
  C      -3.247322      3.785131      7.274988
  C      -3.962127      5.113809      7.002041
  O      -4.835930      4.975744      5.863835
  C      -4.379044      5.401392      4.671039
  O      -3.298361      5.940410      4.493933
  C      -5.411058      5.157511      3.587547
  N      -6.518226      4.538024      3.973554
  C      -7.492233      4.359792      3.050398
  N      -7.477615      4.754801      1.791943
  C      -6.340324      5.370256      1.363427
  C      -6.275941      5.789860      0.011501
  C      -5.137835      6.397158     -0.468446
  C      -4.027267      6.607159      0.383320
  C      -4.060463      6.221386      1.707604
  C      -5.219646      5.594469      2.238550
  C      -1.878146     -1.146425      4.389948
  C      -2.502392     -1.521571      3.054045
  O      -3.475813     -0.586525      2.433713
  C      -4.069648      0.479527      2.891073
  O      -3.989388      0.997169      4.022878
  C      -4.955618      1.094858      1.837300
  N      -6.255097      1.020606      2.058382
  C      -7.052311      1.533167      1.076409
  N      -6.665854      2.087718     -0.054419
  C      -5.322491      2.202329     -0.261218
  C      -4.844599      2.827596     -1.438779
  C      -3.488120      2.962473     -1.642647
  C      -2.555840      2.482851     -0.688965
  C      -2.987169      1.861244      0.462681
  C      -4.377127      1.707317      0.694520
  C      -4.143019     -0.068452      6.881101
  C      -5.017780      0.364402      8.058776
  O      -5.734084      1.587452      7.773600
  C      -6.927235      1.431059      7.151521
  O      -7.371204      0.349713      6.807613
  C      -7.633601      2.752450      6.970251
  N      -7.183682      3.760440      7.704303
  C      -7.830850      4.945445      7.590196
  N      -8.883643      5.212669      6.842712
  C      -9.360662      4.189458      6.079239
  C     -10.487425      4.432050      5.254210
  C     -10.985029      3.428076      4.452783
  C     -10.367775      2.154271      4.437232
  C      -9.271610      1.883482      5.231048
  C      -8.747627      2.889089      6.086083
  H      -2.729140      3.893715      8.249887
  H      -4.009786      3.005547      7.371483
  H      -3.260452      5.941397      6.833747
  H      -4.623795      5.339715      7.848376
  H      -8.386545      3.837098      3.397453
  H      -7.146090      5.603788     -0.618571
  H      -5.086948      6.718415     -1.510055
  H      -3.132505      7.089958     -0.013078
  H      -3.210887      6.401267      2.360950
  H      -2.629817     -1.219403      5.187515
  H      -1.128268     -1.936859      4.586967
  H      -3.052939     -2.470684      3.115355
  H      -1.739713     -1.596940      2.268403
  H      -8.127468      1.463323      1.260254
  H      -5.575105      3.202366     -2.155528
  H      -3.121947      3.448502     -2.548229
  H      -1.488136      2.608243     -0.874044
  H      -2.268176      1.500628      1.200857
  H      -4.768817     -0.085785      5.978890
  H      -3.843898     -1.117161      7.091496
  H      -5.738105     -0.431329      8.290393
  H      -4.421647      0.591729      8.951769
  H      -7.434120      5.763458      8.199150
  H     -10.928629      5.428961      5.275871
  H     -11.850736      3.615532      3.815780
  H     -10.763936      1.374326      3.785143
  H      -8.806581      0.901402      5.213363
  N      -1.758672      2.833163      3.650975
  H      -1.673702      3.585769      2.961079
97
Coordinates from ORCA-job orca E -6651.604916209364
  N      -2.339910      3.461948      6.207216
  Mo     -2.257210      1.821980      5.021835
  N      -2.951976      0.737648      6.640380
  C      -1.896468      0.479509      7.617472
  C      -0.791345      1.528256      7.579150
  N      -0.373064      1.853730      6.175068
  C       0.115968      3.261837      6.083177
  C      -1.096511      4.228230      6.207584
  C       0.610065      0.851176      5.646447
  C       0.133911      0.371796      4.266915
  N      -1.293706      0.185722      4.365445
  H      -1.089074      4.929355      5.356416
  H      -1.015400      4.825770      7.129406
  H       0.598331      3.368083      5.104527
  H       0.870863      3.439921      6.865849
  H       0.665897     -0.550829      3.982476
  H       0.357709      1.148682      3.512803
  H       0.618975      0.001433      6.342197
  H       1.616622      1.293823      5.624412
  H      -2.276715      0.447026      8.655475
  H      -1.469618     -0.527960      7.422780
  H      -1.149488      2.457096      8.032840
  H       0.088675      1.189753      8.148390
  C      -3.246811      3.780378      7.290000
  C      -3.962061      5.110282      7.022070
  O      -4.825468      4.977745      5.875454
  C      -4.362563      5.415882      4.690159
  O      -3.284689      5.964855      4.526535
  C      -5.385238      5.174255      3.596004
  N      -6.502728      4.568556      3.973872
  C      -7.467501      4.391785      3.040996
  N      -7.434203      4.774341      1.779032
  C      -6.286732      5.376754      1.359352
  C      -6.203426      5.785923      0.005393
  C      -5.055390      6.381539     -0.465524
  C      -3.953529      6.590005      0.397651
  C      -4.005268      6.214870      1.724575
  C      -5.174946      5.599954      2.246262
  C      -1.875136     -1.132643      4.379314
  C      -2.498148     -1.495759      3.040066
  O      -3.494081     -0.569845      2.440741
  C      -4.085403      0.495933      2.901378
  O      -3.984301      1.028607      4.024487
  C      -4.996795      1.096345      1.860852
  N      -6.291925      1.016063      2.103570
  C      -7.108180      1.512243      1.129046
  N      -6.743764      2.053441     -0.015539
  C      -5.404894      2.176849     -0.244305
  C      -4.950462      2.791457     -1.436769
  C      -3.598524      2.939294     -1.661091
  C      -2.648368      2.484322     -0.713005
  C      -3.056689      1.871877      0.451696
  C      -4.440970      1.703305      0.704048
  C      -4.136467     -0.064457      6.882982
  C      -5.013831      0.368591      8.058545
  O      -5.733312      1.588598      7.767423
  C      -6.926352      1.426523      7.146834
  O      -7.369920      0.342845      6.810063
  C      -7.633702      2.745903      6.956675
  N      -7.199461      3.754492      7.699195
  C      -7.855056      4.934799      7.581515
  N      -8.904536      5.194727      6.826773
  C      -9.363630      4.171142      6.052928
  C     -10.485102      4.405701      5.218390
  C     -10.960890      3.402088      4.403349
  C     -10.325483      2.137189      4.381901
  C      -9.235046      1.873843      5.185815
  C      -8.735794      2.877953      6.057348
  H      -2.731623      3.883785      8.266898
  H      -4.009843      3.000677      7.378639
  H      -3.260376      5.940214      6.865780
  H      -4.631700      5.328101      7.864246
  H      -8.370792      3.881021      3.382069
  H      -7.067642      5.601436     -0.633237
  H      -4.990151      6.695171     -1.508650
  H      -3.050797      7.063534      0.008224
  H      -3.162751      6.394974      2.386915
  H      -2.627994     -1.212276      5.175599
  H      -1.125636     -1.924901      4.570679
  H      -3.032108     -2.454925      3.089427
  H      -1.738325     -1.545500      2.249607
  H      -8.179835      1.438032      1.331195
  H      -5.695083      3.148708     -2.147705
  H      -3.250090      3.417409     -2.577759
  H      -1.584883      2.621656     -0.913304
  H      -2.322871      1.530097      1.184722
  H      -4.761730     -0.080348      5.980130
  H      -3.838415     -1.113650      7.092301
  H      -5.732429     -0.428757      8.289791
  H      -4.420881      0.600397      8.952492
  H      -7.469896      5.754677      8.195360
  H     -10.939111      5.396777      5.243048
  H     -11.822187      3.583653      3.758723
  H     -10.702409      1.358723      3.716790
  H      -8.756083      0.898527      5.164642
  N      -1.744710      2.851828      3.666464
  H      -1.659143      3.620318      2.994361
97
Coordinates from ORCA-job orca E -6651.604962834714
  N      -2.315351      3.464218      6.219128
  Mo     -2.233933      1.819797      5.038834
  N      -2.934521      0.744646      6.661141
  C      -1.880469      0.486662      7.641408
  C      -0.770802      1.531830      7.598054
  N      -0.353962      1.848524      6.190629
  C       0.141267      3.253950      6.092957
  C      -1.067511      4.225821      6.220396
  C       0.624061      0.837651      5.666443
  C       0.148737      0.360573      4.284623
  N      -1.279946      0.180091      4.379552
  H      -1.056706      4.928987      5.371540
  H      -0.983519      4.820755      7.143600
  H       0.620341      3.354336      5.112096
  H       0.899856      3.430021      6.872595
  H       0.677251     -0.563994      3.999518
  H       0.376334      1.136406      3.530690
  H       0.623726     -0.012255      6.362128
  H       1.634364      1.271990      5.649393
  H      -2.261593      0.459257      8.679382
  H      -1.457604     -0.523108      7.449389
  H      -1.123982      2.463819      8.049056
  H       0.109659      1.191836      8.165721
  C      -3.231429      3.785350      7.293211
  C      -3.948717      5.110471      7.007621
  O      -4.790314      4.960554      5.846127
  C      -4.313784      5.404095      4.666908
  O      -3.237647      5.961547      4.519951
  C      -5.319365      5.160572      3.557163
  N      -6.438775      4.548371      3.918097
  C      -7.395327      4.379132      2.975482
  N      -7.354443      4.780598      1.719738
  C      -6.205222      5.390086      1.315706
  C      -6.117297      5.826529     -0.030236
  C      -4.967457      6.430470     -0.485463
  C      -3.865602      6.613271      0.383511
  C      -3.923203      6.215706      1.703739
  C      -5.098353      5.599705      2.212557
  C      -1.871877     -1.134775      4.400458
  C      -2.511266     -1.493417      3.068023
  O      -3.534690     -0.581672      2.489167
  C      -4.118842      0.487502      2.950165
  O      -3.969642      1.038548      4.059002
  C      -5.076900      1.063420      1.935382
  N      -6.360613      0.937145      2.214418
  C      -7.221307      1.425783      1.275151
  N      -6.909896      1.997419      0.130924
  C      -5.582924      2.171898     -0.132596
  C      -5.185653      2.839100     -1.316617
  C      -3.846997      3.043762     -1.572943
  C      -2.854217      2.597533     -0.665097
  C      -3.206703      1.941542      0.493779
  C      -4.575818      1.714803      0.778497
  C      -4.120090     -0.057597      6.899434
  C      -5.005321      0.377977      8.067797
  O      -5.733201      1.590679      7.765034
  C      -6.911640      1.413853      7.120646
  O      -7.335436      0.323744      6.778215
  C      -7.630949      2.724451      6.913462
  N      -7.231498      3.735400      7.671913
  C      -7.899148      4.907545      7.540835
  N      -8.930399      5.156922      6.758005
  C      -9.351112      4.132187      5.963964
  C     -10.445648      4.359010      5.092291
  C     -10.872048      3.359440      4.245397
  C     -10.213821      2.106068      4.230907
  C      -9.156206      1.846824      5.078884
  C      -8.705351      2.847941      5.979500
  H      -2.727526      3.894638      8.275393
  H      -3.992700      3.003352      7.378254
  H      -3.250264      5.944615      6.859926
  H      -4.633970      5.328510      7.837610
  H      -8.299611      3.862138      3.303961
  H      -6.980127      5.655434     -0.675098
  H      -4.898431      6.765109     -1.521804
  H      -2.959915      7.090691      0.005839
  H      -3.083365      6.383714      2.372478
  H      -2.615780     -1.214417      5.205739
  H      -1.124822     -1.932064      4.580866
  H      -3.031555     -2.459956      3.119390
  H      -1.762366     -1.529916      2.266331
  H      -8.283534      1.314074      1.509500
  H      -5.963607      3.195234     -1.991871
  H      -3.542114      3.561797     -2.483517
  H      -1.802531      2.779412     -0.890305
  H      -2.438797      1.606126      1.195088
  H      -4.740272     -0.078206      5.993164
  H      -3.821754     -1.105535      7.114387
  H      -5.719168     -0.423037      8.301673
  H      -4.419141      0.620790      8.963213
  H      -7.540305      5.729995      8.167212
  H     -10.914190      5.343434      5.109425
  H     -11.708254      3.537053      3.567433
  H     -10.544892      1.333875      3.534876
  H      -8.662349      0.878984      5.067415
  N      -1.707066      2.838257      3.682993
  H      -1.600887      3.616485      3.025815
97
Coordinates from ORCA-job orca E -6651.605096887705
  N      -2.312945      3.466542      6.234178
  Mo     -2.230800      1.827879      5.047998
  N      -2.928225      0.744070      6.666448
  C      -1.872448      0.482374      7.643715
  C      -0.763356      1.528679      7.604322
  N      -0.348624      1.852505      6.198673
  C       0.144469      3.260071      6.108571
  C      -1.065968      4.229345      6.243563
  C       0.629092      0.845853      5.665963
  C       0.149167      0.372198      4.284554
  N      -1.279183      0.190623      4.385303
  H      -1.054704      4.937759      5.398908
  H      -0.982887      4.816798      7.171429
  H       0.623251      3.366896      5.128270
  H       0.903337      3.431405      6.889024
  H       0.677302     -0.551337      3.995623
  H       0.373710      1.150279      3.531909
  H       0.633978     -0.005983      6.359459
  H       1.638814      1.281593      5.647050
  H      -2.253235      0.447471      8.681528
  H      -1.447714     -0.525500      7.445254
  H      -1.118194      2.457805      8.060095
  H       0.117725      1.187848      8.170469
  C      -3.233692      3.781484      7.306034
  C      -3.949177      5.108896      7.023120
  O      -4.778538      4.963762      5.852268
  C      -4.294500      5.417656      4.680411
  O      -3.221573      5.984878      4.547263
  C      -5.288371      5.174003      3.559065
  N      -6.413302      4.564928      3.908001
  C      -7.358919      4.395763      2.954469
  N      -7.302545      4.793782      1.698225
  C      -6.147805      5.400779      1.306773
  C      -6.043587      5.835311     -0.038517
  C      -4.888049      6.437918     -0.480841
  C      -3.796822      6.621762      0.400945
  C      -3.870402      6.226523      1.721287
  C      -5.051534      5.611152      2.216590
  C      -1.871156     -1.123816      4.392386
  C      -2.512656     -1.470736      3.057726
  O      -3.556474     -0.568072      2.499589
  C      -4.137443      0.501023      2.965009
  O      -3.966882      1.063539      4.064492
  C      -5.121230      1.063621      1.967703
  N      -6.398551      0.932892      2.272176
  C      -7.279682      1.407075      1.344900
  N      -6.993505      1.968252      0.188904
  C      -5.672960      2.150877     -0.099922
  C      -5.302394      2.811781     -1.296146
  C      -3.970394      3.028181     -1.576683
  C      -2.958719      2.600426     -0.681067
  C      -3.285075      1.949663      0.488278
  C      -4.646237      1.710178      0.797483
  C      -4.113902     -0.057348      6.906409
  C      -5.000672      0.380839      8.072441
  O      -5.731260      1.590095      7.761765
  C      -6.910567      1.406876      7.121034
  O      -7.338104      0.313657      6.793654
  C      -7.625353      2.716297      6.894781
  N      -7.237467      3.732154      7.652430
  C      -7.907807      4.901389      7.506890
  N      -8.934045      5.141154      6.714522
  C      -9.340834      4.111405      5.919531
  C     -10.427840      4.327530      5.035833
  C     -10.834902      3.323796      4.184239
  C     -10.163538      2.077177      4.175809
  C      -9.114455      1.827600      5.036940
  C      -8.685917      2.832139      5.944683
  H      -2.734556      3.884893      8.291164
  H      -3.996766      3.000659      7.382079
  H      -3.249227      5.943763      6.887259
  H      -4.642871      5.321442      7.847614
  H      -8.268121      3.881760      3.273341
  H      -6.899018      5.663879     -0.693082
  H      -4.806597      6.771532     -1.516619
  H      -2.886733      7.098778      0.033479
  H      -3.039160      6.396636      2.400194
  H      -2.614685     -1.211616      5.197760
  H      -1.123399     -1.922225      4.564968
  H      -3.018591     -2.445297      3.099445
  H      -1.768651     -1.485134      2.250842
  H      -8.336539      1.292732      1.601106
  H      -6.095310      3.154946     -1.960358
  H      -3.685687      3.542277     -2.495919
  H      -1.912918      2.792891     -0.924208
  H      -2.501016      1.628291      1.178709
  H      -4.734454     -0.079370      6.000155
  H      -3.815208     -1.104890      7.122302
  H      -5.712976     -0.420980      8.308254
  H      -4.417066      0.630027      8.967757
  H      -7.556105      5.729566      8.129838
  H     -10.905255      5.307778      5.046606
  H     -11.664863      3.493497      3.496645
  H     -10.477131      1.303099      3.473787
  H      -8.610500      0.864840      5.031715
  N      -1.698328      2.852127      3.698053
  H      -1.591733      3.642574      3.055693
97
Coordinates from ORCA-job orca E -6651.605324269223
  N      -2.315033      3.468048      6.245438
  Mo     -2.230673      1.835711      5.052237
  N      -2.926121      0.741753      6.665081
  C      -1.870426      0.476395      7.641208
  C      -0.762903      1.524714      7.608836
  N      -0.347944      1.856521      6.206078
  C       0.142745      3.266185      6.123839
  C      -1.069429      4.232421      6.265132
  C       0.630975      0.854765      5.666971
  C       0.150865      0.387051      4.283834
  N      -1.277218      0.202702      4.385857
  H      -1.056640      4.947296      5.425742
  H      -0.988935      4.811191      7.198505
  H       0.621951      3.379285      5.144469
  H       0.901107      3.433365      6.905700
  H       0.680396     -0.534212      3.990447
  H       0.373535      1.169230      3.534820
  H       0.638062     -0.000220      6.356732
  H       1.640345      1.291564      5.650454
  H      -2.252895      0.433211      8.677998
  H      -1.442791     -0.529132      7.436599
  H      -1.120979      2.450379      8.069276
  H       0.117927      1.183292      8.174970
  C      -3.239904      3.775631      7.315837
  C      -3.954809      5.104834      7.037295
  O      -4.775033      4.965685      5.859671
  C      -4.283988      5.428346      4.694642
  O      -3.214608      6.005172      4.574184
  C      -5.264648      5.179995      3.562121
  N      -6.389942      4.564160      3.897858
  C      -7.322681      4.388979      2.932886
  N      -7.253551      4.786292      1.676985
  C      -6.098297      5.400937      1.299547
  C      -5.980373      5.836123     -0.044255
  C      -4.824103      6.447880     -0.471910
  C      -3.746217      6.641613      0.423844
  C      -3.833294      6.245775      1.743333
  C      -5.015089      5.619598      2.222988
  C      -1.866371     -1.112434      4.379923
  C      -2.505779     -1.450057      3.041767
  O      -3.565840     -0.556360      2.498839
  C      -4.146609      0.511679      2.967542
  O      -3.963434      1.082148      4.060521
  C      -5.148971      1.061293      1.981830
  N      -6.421661      0.923009      2.301367
  C      -7.316746      1.378752      1.378422
  N      -7.047975      1.928079      0.212467
  C      -5.732370      2.121448     -0.091364
  C      -5.380371      2.771986     -1.298895
  C      -4.053628      3.001499     -1.593978
  C      -3.029507      2.597162     -0.701852
  C      -3.337625      1.954749      0.477024
  C      -4.692506      1.701553      0.801016
  C      -4.112873     -0.057793      6.906367
  C      -4.998955      0.383031      8.071986
  O      -5.729484      1.591502      7.757666
  C      -6.913852      1.406645      7.127037
  O      -7.350024      0.312358      6.815294
  C      -7.621473      2.717175      6.887489
  N      -7.233493      3.737414      7.639009
  C      -7.901328      4.906947      7.482374
  N      -8.927061      5.141401      6.687795
  C      -9.332601      4.106998      5.898075
  C     -10.418323      4.316561      5.011296
  C     -10.821286      3.307924      4.163503
  C     -10.146587      2.062952      4.161157
  C      -9.099037      1.819613      5.025704
  C      -8.676666      2.828586      5.931433
  H      -2.744724      3.873391      8.303421
  H      -4.003840      2.995222      7.383283
  H      -3.253700      5.940200      6.911064
  H      -4.654559      5.311858      7.858049
  H      -8.232588      3.869658      3.240771
  H      -6.826306      5.658293     -0.709288
  H      -4.732311      6.782657     -1.506460
  H      -2.835821      7.126845      0.068077
  H      -3.012761      6.423720      2.433208
  H      -2.611331     -1.208808      5.183467
  H      -1.116741     -1.910178      4.547421
  H      -2.998411     -2.431765      3.073724
  H      -1.764213     -1.444427      2.232596
  H      -8.369696      1.258999      1.647580
  H      -6.183245      3.097072     -1.959983
  H      -3.783017      3.508628     -2.521238
  H      -1.988368      2.800967     -0.955577
  H      -2.542689      1.651102      1.163370
  H      -4.734602     -0.079238      6.000645
  H      -3.815165     -1.105595      7.121788
  H      -5.711491     -0.418118      8.309346
  H      -4.415714      0.635068      8.966713
  H      -7.547845      5.739871      8.098000
  H     -10.897894      5.295812      5.016343
  H     -11.650555      3.472454      3.473823
  H     -10.456261      1.285571      3.461021
  H      -8.592110      0.858297      5.026170
  N      -1.693639      2.867749      3.709141
  H      -1.587088      3.668234      3.079223
97
Coordinates from ORCA-job orca E -6651.605533243007
  N      -2.315859      3.469831      6.256609
  Mo     -2.229310      1.843361      5.056895
  N      -2.923432      0.740036      6.664278
  C      -1.868186      0.471232      7.639843
  C      -0.762008      1.521384      7.614146
  N      -0.346667      1.860238      6.214006
  C       0.142220      3.271591      6.138890
  C      -1.071328      4.235295      6.286328
  C       0.633128      0.862572      5.669368
  C       0.153340      0.400988      4.284152
  N      -1.274617      0.214416      4.386527
  H      -1.056823      4.956668      5.452367
  H      -0.993247      4.805486      7.225042
  H       0.621483      3.390277      5.160226
  H       0.900401      3.434813      6.921786
  H       0.684031     -0.518163      3.986430
  H       0.374739      1.187159      3.538909
  H       0.641311      0.004449      6.355361
  H       1.642439      1.299748      5.655782
  H      -2.252512      0.420577      8.675528
  H      -1.437943     -0.532150      7.429740
  H      -1.122994      2.443921      8.078749
  H       0.118522      1.179323      8.180326
  C      -3.245496      3.770432      7.324792
  C      -3.960813      5.100414      7.048818
  O      -4.770651      4.964679      5.863891
  C      -4.271961      5.435585      4.705787
  O      -3.206801      6.022920      4.598751
  C      -5.237657      5.181022      3.561289
  N      -6.362223      4.556095      3.882536
  C      -7.281016      4.373983      2.905552
  N      -7.199027      4.772135      1.650603
  C      -6.044348      5.396809      1.288396
  C      -5.913057      5.834922     -0.053150
  C      -4.757199      6.458265     -0.464944
  C      -3.693287      6.661658      0.445090
  C      -3.793704      6.263357      1.763007
  C      -4.975249      5.624452      2.226043
  C      -1.861918     -1.101065      4.368713
  C      -2.500073     -1.429181      3.027538
  O      -3.576985     -0.545339      2.500417
  C      -4.157461      0.521656      2.972430
  O      -3.959501      1.100261      4.058257
  C      -5.179995      1.056821      1.999607
  N      -6.447149      0.905539      2.334185
  C      -7.357870      1.342265      1.417521
  N      -7.108965      1.883443      0.243344
  C      -5.799418      2.093060     -0.075401
  C      -5.468848      2.738266     -1.291825
  C      -4.148703      2.986984     -1.600985
  C      -3.110642      2.607375     -0.714295
  C      -3.397706      1.968787      0.471948
  C      -4.744872      1.695752      0.810226
  C      -4.111292     -0.057943      6.906020
  C      -4.997212      0.384822      8.071101
  O      -5.727924      1.592438      7.753467
  C      -6.916517      1.406065      7.131456
  O      -7.360345      0.310911      6.834162
  C      -7.617244      2.717436      6.878520
  N      -7.229883      3.741860      7.624488
  C      -7.894497      4.911852      7.456016
  N      -8.918135      5.141677      6.657417
  C      -9.321736      4.102860      5.872372
  C     -10.404149      4.306808      4.980317
  C     -10.802264      3.293597      4.135646
  C     -10.125648      2.049558      4.141177
  C      -9.081814      1.811460      5.011472
  C      -8.665999      2.824758      5.915389
  H      -2.754959      3.863704      8.315019
  H      -4.009631      2.989868      7.383951
  H      -3.259575      5.936995      6.931968
  H      -4.667454      5.301989      7.865018
  H      -8.190725      3.847450      3.201520
  H      -6.748895      5.650518     -0.729022
  H      -4.655356      6.795938     -1.497625
  H      -2.783352      7.156741      0.101923
  H      -2.984573      6.449323      2.464141
  H      -2.607747     -1.205522      5.170893
  H      -1.110833     -1.898597      4.530725
  H      -2.978955     -2.417930      3.049477
  H      -1.761509     -1.403150      2.216057
  H      -8.406137      1.212794      1.699778
  H      -6.282865      3.044546     -1.948066
  H      -3.894440      3.491050     -2.534470
  H      -2.075338      2.827280     -0.978283
  H      -2.590887      1.684028      1.152898
  H      -4.733748     -0.078691      6.000547
  H      -3.814503     -1.106013      7.120858
  H      -5.709798     -0.415924      8.309647
  H      -4.414559      0.639489      8.965444
  H      -7.539849      5.749172      8.065043
  H     -10.884811      5.285546      4.978441
  H     -11.629102      3.453745      3.442020
  H     -10.430624      1.269112      3.442364
  H      -8.573135      0.851015      5.019026
  N      -1.687139      2.882182      3.720372
  H      -1.578675      3.692667      3.103652
97
Coordinates from ORCA-job orca E -6651.605753216934
  N      -2.317241      3.471739      6.267983
  Mo     -2.227558      1.851630      5.061107
  N      -2.921036      0.738100      6.662016
  C      -1.866655      0.465498      7.637347
  C      -0.762129      1.517739      7.619547
  N      -0.345587      1.864589      6.222519
  C       0.141233      3.277744      6.155771
  C      -1.074092      4.238552      6.308099
  C       0.635725      0.871665      5.672397
  C       0.156983      0.416368      4.284850
  N      -1.270842      0.227285      4.386876
  H      -1.057644      4.965883      5.479191
  H      -0.999120      4.800699      7.251774
  H       0.621798      3.402629      5.178537
  H       0.898174      3.436860      6.940727
  H       0.689140     -0.500517      3.982954
  H       0.377356      1.206669      3.543633
  H       0.645308      0.010256      6.354391
  H       1.644743      1.309729      5.662059
  H      -2.253313      0.406748      8.671645
  H      -1.433468     -0.535479      7.421457
  H      -1.126614      2.436762      8.088537
  H       0.117833      1.174980      8.186152
  C      -3.251652      3.764959      7.334018
  C      -3.967999      5.095421      7.060878
  O      -4.768005      4.963093      5.869177
  C      -4.262253      5.441740      4.717715
  O      -3.201397      6.039085      4.623346
  C      -5.213430      5.180974      3.561984
  N      -6.338050      4.549291      3.869807
  C      -7.243098      4.360344      2.881365
  N      -7.147574      4.757225      1.626853
  C      -5.992731      5.389555      1.278867
  C      -5.847439      5.828348     -0.060928
  C      -4.691219      6.460566     -0.457960
  C      -3.641192      6.673244      0.465806
  C      -3.755542      6.274666      1.782605
  C      -4.937574      5.625792      2.230105
  C      -1.856139     -1.088428      4.355511
  C      -2.492196     -1.405754      3.010674
  O      -3.585408     -0.531859      2.499427
  C      -4.166278      0.533556      2.975186
  O      -3.954839      1.119488      4.054197
  C      -5.208082      1.054113      2.015075
  N      -6.469565      0.889344      2.363713
  C      -7.395105      1.306027      1.452711
  N      -7.165385      1.838060      0.270424
  C      -5.862133      2.064171     -0.062449
  C      -5.552352      2.702232     -1.288075
  C      -4.239171      2.970787     -1.610426
  C      -3.188178      2.618237     -0.727980
  C      -3.454750      1.984698      0.465741
  C      -4.793815      1.691122      0.817359
  C      -4.110140     -0.058423      6.903198
  C      -4.996316      0.385099      8.067881
  O      -5.726786      1.592444      7.748204
  C      -6.919508      1.406027      7.134284
  O      -7.371223      0.310799      6.849709
  C      -7.612925      2.718702      6.869896
  N      -7.224532      3.746516      7.610513
  C      -7.885136      4.917511      7.431734
  N      -8.907277      5.144097      6.630338
  C      -9.310890      4.101633      5.850031
  C     -10.391055      4.301361      4.954377
  C     -10.787051      3.284071      4.113594
  C     -10.110223      2.040095      4.126054
  C      -9.068676      1.806091      5.000018
  C      -8.656630      2.823189      5.901389
  H      -2.765555      3.853976      8.326712
  H      -4.015572      2.983925      7.385062
  H      -3.266945      5.933320      6.952999
  H      -4.681114      5.291389      7.872773
  H      -8.153399      3.828758      3.166350
  H      -6.673291      5.637722     -0.747197
  H      -4.578837      6.799310     -1.489212
  H      -2.731092      7.175964      0.134363
  H      -2.957652      6.468220      2.494483
  H      -2.603320     -1.201700      5.155683
  H      -1.103650     -1.885801      4.511756
  H      -2.957192     -2.401283      3.021125
  H      -1.756338     -1.358433      2.197725
  H      -8.438547      1.166511      1.747240
  H      -6.376785      2.987831     -1.940457
  H      -4.000825      3.470598     -2.550327
  H      -2.159041      2.854847     -1.001495
  H      -2.636878      1.720480      1.142138
  H      -4.733001     -0.077622      5.997749
  H      -3.814397     -1.106969      7.116611
  H      -5.709190     -0.415395      8.306377
  H      -4.414535      0.641164      8.962378
  H      -7.528097      5.758441      8.034422
  H     -10.871693      5.280094      4.946502
  H     -11.612508      3.440784      3.417539
  H     -10.413080      1.256765      3.429517
  H      -8.559428      0.845937      5.013714
  N      -1.679987      2.898318      3.732087
  H      -1.569868      3.719305      3.129628
97
Coordinates from ORCA-job orca E -6651.605974633828
  N      -2.318764      3.473910      6.277707
  Mo     -2.226725      1.859426      5.064551
  N      -2.919262      0.736579      6.659602
  C      -1.865528      0.460713      7.634601
  C      -0.762646      1.514976      7.623783
  N      -0.345186      1.868798      6.229549
  C       0.139885      3.283439      6.169754
  C      -1.076789      4.241723      6.327419
  C       0.637362      0.880040      5.674563
  C       0.159583      0.430760      4.284839
  N      -1.268093      0.239305      4.386592
  H      -1.058637      4.975131      5.503749
  H      -1.004425      4.795815      7.275939
  H       0.620681      3.413620      5.193336
  H       0.896465      3.438977      6.955790
  H       0.693109     -0.483953      3.978956
  H       0.378898      1.224964      3.547446
  H       0.647793      0.015531      6.352741
  H       1.646218      1.318654      5.667427
  H      -2.254107      0.394617      8.667645
  H      -1.429494     -0.537964      7.413464
  H      -1.130283      2.430811      8.096689
  H       0.116832      1.171666      8.190785
  C      -3.257166      3.759955      7.342165
  C      -3.974400      5.091106      7.072787
  O      -4.765289      4.962556      5.874874
  C      -4.252433      5.448622      4.730047
  O      -3.196465      6.056532      4.648476
  C      -5.187929      5.180359      3.562870
  N      -6.309903      4.536957      3.856072
  C      -7.199684      4.338546      2.855660
  N      -7.091308      4.735557      1.602105
  C      -5.939156      5.380996      1.269652
  C      -5.780914      5.822378     -0.067746
  C      -4.627400      6.469402     -0.448584
  C      -3.593211      6.695254      0.489681
  C      -3.720478      6.294290      1.804646
  C      -4.899947      5.629517      2.235190
  C      -1.851221     -1.076711      4.343382
  C      -2.485872     -1.384812      2.995610
  O      -3.594263     -0.520945      2.498999
  C      -4.175246      0.543181      2.978158
  O      -3.951050      1.136092      4.050479
  C      -5.235185      1.049472      2.030487
  N      -6.490761      0.870574      2.392559
  C      -7.430622      1.267786      1.487669
  N      -7.219803      1.792115      0.298425
  C      -5.923175      2.035054     -0.048067
  C      -5.633995      2.666825     -1.281933
  C      -4.328074      2.954414     -1.617520
  C      -3.264619      2.627290     -0.740330
  C      -3.510875      1.998225      0.460117
  C      -4.841578      1.685115      0.825198
  C      -4.109477     -0.058568      6.900516
  C      -4.995833      0.385886      8.064789
  O      -5.725955      1.592930      7.742695
  C      -6.922952      1.406572      7.137213
  O      -7.382533      0.311408      6.865593
  C      -7.609212      2.720395      6.861400
  N      -7.219767      3.751625      7.596595
  C      -7.875843      4.923708      7.407063
  N      -8.895480      5.147528      6.601765
  C      -9.299303      4.101377      5.826427
  C     -10.376333      4.297398      4.926268
  C     -10.771135      3.275697      4.090285
  C     -10.096011      2.030840      4.111654
  C      -9.057343      1.800576      4.989880
  C      -8.647869      2.822008      5.887516
  H      -2.774825      3.844374      8.336983
  H      -4.020995      2.978642      7.385453
  H      -3.273713      5.930352      6.973676
  H      -4.693309      5.281176      7.880920
  H      -8.108183      3.797537      3.128538
  H      -6.595109      5.622373     -0.765087
  H      -4.505411      6.810851     -1.477867
  H      -2.685362      7.210220      0.171100
  H      -2.935389      6.498127      2.527774
  H      -2.599299     -1.198083      5.141914
  H      -1.097139     -1.873610      4.494305
  H      -2.937867     -2.386354      2.996022
  H      -1.753051     -1.318239      2.181285
  H      -8.469008      1.117411      1.793841
  H      -6.468399      2.932512     -1.929907
  H      -4.105484      3.450371     -2.563263
  H      -2.241895      2.879729     -1.023597
  H      -2.682405      1.752965      1.131056
  H      -4.732791     -0.076481      5.995153
  H      -3.814731     -1.107532      7.112751
  H      -5.709023     -0.414256      8.303437
  H      -4.414839      0.643439      8.959364
  H      -7.516887      5.767995      8.003936
  H     -10.855725      5.276669      4.911214
  H     -11.594635      3.429301      3.391223
  H     -10.397855      1.244079      3.418522
  H      -8.548999      0.840011      5.011105
  N      -1.674464      2.912898      3.742058
  H      -1.562768      3.742791      3.152141
97
Coordinates from ORCA-job orca E -6651.606246396747
  N      -2.322976      3.476085      6.286796
  Mo     -2.228453      1.868112      5.065862
  N      -2.919463      0.734078      6.653684
  C      -1.866653      0.454473      7.628322
  C      -0.766233      1.511183      7.626346
  N      -0.347131      1.873774      6.235777
  C       0.135626      3.290089      6.184413
  C      -1.082701      4.245135      6.346817
  C       0.637654      0.890677      5.675595
  C       0.161692      0.447742      4.283607
  N      -1.265715      0.253195      4.384292
  H      -1.062759      4.984665      5.528490
  H      -1.013599      4.790982      7.300236
  H       0.617301      3.426521      5.209310
  H       0.891159      3.441852      6.972198
  H       0.697213     -0.464471      3.973958
  H       0.380085      1.246111      3.550391
  H       0.649931      0.022801      6.349546
  H       1.645848      1.330951      5.671864
  H      -2.257683      0.379738      8.659722
  H      -1.427054     -0.541359      7.401252
  H      -1.137945      2.423064      8.103862
  H       0.112455      1.167142      8.194102
  C      -3.263639      3.754694      7.351396
  C      -3.980837      5.087853      7.089666
  O      -4.767126      4.967842      5.888352
  C      -4.248715      5.459151      4.748865
  O      -3.196036      6.073987      4.676803
  C      -5.172177      5.185141      3.573351
  N      -6.292243      4.533270      3.855425
  C      -7.168560      4.325367      2.845150
  N      -7.047950      4.718931      1.591409
  C      -5.897728      5.374034      1.271159
  C      -5.726522      5.812982     -0.065292
  C      -4.574457      6.470098     -0.433324
  C      -3.555268      6.710148      0.517639
  C      -3.695306      6.311373      1.832001
  C      -4.872995      5.634856      2.248697
  C      -1.844812     -1.063492      4.327073
  C      -2.475309     -1.362243      2.975149
  O      -3.596499     -0.507885      2.491002
  C      -4.178942      0.554325      2.973717
  O      -3.948583      1.152592      4.041144
  C      -5.252636      1.047043      2.034971
  N      -6.503688      0.856944      2.406390
  C      -7.453603      1.232910      1.502958
  N      -7.256367      1.745129      0.306001
  C      -5.964990      2.000910     -0.050584
  C      -5.690568      2.618469     -1.294939
  C      -4.390369      2.920158     -1.640848
  C      -3.318629      2.620515     -0.764003
  C      -3.550228      2.002704      0.445277
  C      -4.874333      1.675413      0.820996
  C      -4.110750     -0.059730      6.894261
  C      -4.996538      0.384753      8.059096
  O      -5.725073      1.592687      7.736360
  C      -6.928193      1.409285      7.142288
  O      -7.398763      0.315536      6.884617
  C      -7.605028      2.725643      6.856828
  N      -7.209934      3.759797      7.584837
  C      -7.859091      4.934369      7.385495
  N      -8.877408      5.157556      6.578456
  C      -9.286710      4.108032      5.810537
  C     -10.363155      4.302116      4.909376
  C     -10.764440      3.275118      4.083065
  C     -10.096320      2.026666      4.114619
  C      -9.056648      1.799147      4.992224
  C      -8.642072      2.825836      5.881479
  H      -2.782795      3.833115      8.347309
  H      -4.027974      2.973807      7.387529
  H      -3.279013      5.926972      6.998110
  H      -4.702393      5.272190      7.896571
  H      -8.076084      3.777806      3.108616
  H      -6.530006      5.603791     -0.772094
  H      -4.442882      6.810364     -1.461834
  H      -2.648838      7.233771      0.209279
  H      -2.921777      6.525013      2.564681
  H      -2.595133     -1.193912      5.122380
  H      -1.088522     -1.859089      4.473612
  H      -2.914700     -2.369317      2.964563
  H      -1.744172     -1.276583      2.161132
  H      -8.488046      1.074471      1.817241
  H      -6.531700      2.861372     -1.943088
  H      -4.179055      3.406337     -2.594171
  H      -2.301032      2.884751     -1.054913
  H      -2.714554      1.778090      1.114660
  H      -4.734942     -0.075215      5.989266
  H      -3.817157     -1.109389      7.104068
  H      -5.710631     -0.414715      8.297115
  H      -4.415675      0.642090      8.953832
  H      -7.495364      5.781251      7.975762
  H     -10.838084      5.283428      4.886850
  H     -11.588803      3.426548      3.384550
  H     -10.404631      1.235100      3.429830
  H      -8.552616      0.836402      5.021264
  N      -1.672708      2.931255      3.751154
  H      -1.561814      3.769616      3.172908
97
Coordinates from ORCA-job orca E -6651.606441223777
  N      -2.339412      3.460439      6.265674
  Mo     -2.238230      1.836837      5.063778
  N      -2.914691      0.720734      6.670245
  C      -1.856438      0.461426      7.645075
  C      -0.764304      1.525433      7.622642
  N      -0.353976      1.872986      6.223880
  C       0.118994      3.289865      6.150807
  C      -1.103456      4.239207      6.307538
  C       0.637074      0.888900      5.676454
  C       0.163013      0.426478      4.289747
  N      -1.262113      0.221463      4.391977
  H      -1.093539      4.972377      5.484148
  H      -1.033766      4.796492      7.254671
  H       0.591671      3.415544      5.169993
  H       0.879170      3.458899      6.930617
  H       0.704843     -0.485328      3.989243
  H       0.374653      1.217440      3.546828
  H       0.655390      0.028287      6.359137
  H       1.641506      1.337263      5.665617
  H      -2.241291      0.402411      8.680014
  H      -1.413544     -0.535715      7.431540
  H      -1.137656      2.441608      8.090318
  H       0.120283      1.192887      8.188277
  C      -3.277735      3.744697      7.330396
  C      -3.995618      5.074955      7.063550
  O      -4.780950      4.953851      5.861417
  C      -4.252075      5.441041      4.724141
  O      -3.188400      6.036701      4.655051
  C      -5.188579      5.213731      3.552016
  N      -6.312524      4.564385      3.824078
  C      -7.209223      4.415828      2.820571
  N      -7.110698      4.879814      1.589495
  C      -5.955743      5.531257      1.278608
  C      -5.804398      6.036707     -0.036748
  C      -4.643135      6.680908     -0.398505
  C      -3.594179      6.840052      0.537300
  C      -3.715228      6.377346      1.832107
  C      -4.902958      5.714921      2.243053
  C      -1.830345     -1.101988      4.364533
  C      -2.464431     -1.430674      3.022116
  O      -3.583119     -0.585908      2.520704
  C      -4.172714      0.476317      2.993420
  O      -3.956238      1.080791      4.060829
  C      -5.241271      0.965460      2.047917
  N      -6.492327      0.776961      2.420728
  C      -7.441875      1.167294      1.522819
  N      -7.243603      1.694328      0.332431
  C      -5.950725      1.939589     -0.027406
  C      -5.673572      2.568558     -1.265335
  C      -4.370925      2.853048     -1.615575
  C      -3.297451      2.526025     -0.750780
  C      -3.531817      1.904073      0.456183
  C      -4.860341      1.594456      0.835534
  C      -4.099934     -0.078633      6.921783
  C      -4.988113      0.383351      8.077967
  O      -5.708925      1.591124      7.737155
  C      -6.899894      1.407634      7.118918
  O      -7.363605      0.313601      6.850138
  C      -7.582301      2.723123      6.839112
  N      -7.202303      3.750988      7.584073
  C      -7.856127      4.923984      7.392854
  N      -8.864862      5.152177      6.575371
  C      -9.259611      4.109412      5.790762
  C     -10.327042      4.309623      4.880100
  C     -10.715942      3.290147      4.038572
  C     -10.045200      2.043181      4.065892
  C      -9.014887      1.809431      4.953130
  C      -8.610992      2.828897      5.855097
  H      -2.795414      3.827957      8.325582
  H      -4.039480      2.961146      7.372904
  H      -3.295790      5.915658      6.971241
  H      -4.717051      5.261226      7.870032
  H      -8.119114      3.866891      3.073835
  H      -6.629695      5.886970     -0.733583
  H      -4.525428      7.069751     -1.411337
  H      -2.679813      7.352660      0.233798
  H      -2.917180      6.527884      2.554707
  H      -2.573702     -1.225580      5.166366
  H      -1.066463     -1.888688      4.519303
  H      -2.902510     -2.438378      3.030196
  H      -1.734796     -1.359006      2.205461
  H      -8.477058      1.027204      1.845166
  H      -6.514630      2.837159     -1.903971
  H      -4.158449      3.348139     -2.564138
  H      -2.277562      2.775962     -1.046220
  H      -2.698157      1.662856      1.120869
  H      -4.721894     -0.112211      6.016170
  H      -3.802278     -1.123341      7.150152
  H      -5.706302     -0.409463      8.325875
  H      -4.407277      0.649357      8.970194
  H      -7.508145      5.763894      8.002016
  H     -10.804908      5.289610      4.862679
  H     -11.533000      3.446471      3.332590
  H     -10.345581      1.256724      3.371698
  H      -8.509200      0.847289      4.976829
  N      -1.701654      2.886995      3.732095
  H      -1.599450      3.708261      3.127462
97
Coordinates from ORCA-job orca E -6651.607097695232
  N      -2.337981      3.459642      6.263994
  Mo     -2.241788      1.834431      5.060838
  N      -2.916791      0.714058      6.663726
  C      -1.862889      0.454394      7.642010
  C      -0.774543      1.519000      7.625746
  N      -0.358224      1.871669      6.229730
  C       0.116495      3.287483      6.161298
  C      -1.103020      4.237655      6.311441
  C       0.637234      0.891243      5.686639
  C       0.173200      0.433492      4.296601
  N      -1.251206      0.225120      4.386076
  H      -1.088123      4.973634      5.491246
  H      -1.038492      4.792682      7.260612
  H       0.592571      3.413292      5.182364
  H       0.873232      3.455914      6.944579
  H       0.718649     -0.476729      3.997366
  H       0.389662      1.226807      3.557718
  H       0.654111      0.027935      6.365580
  H       1.640381      1.342378      5.681969
  H      -2.252174      0.395364      8.675109
  H      -1.418744     -0.542096      7.429821
  H      -1.151161      2.433532      8.094207
  H       0.107958      1.185042      8.193830
  C      -3.275150      3.752345      7.326790
  C      -3.991811      5.080795      7.052692
  O      -4.770718      4.962357      5.847382
  C      -4.228268      5.452125      4.718563
  O      -3.172061      6.061870      4.663220
  C      -5.119785      5.174648      3.527533
  N      -6.210498      4.459107      3.768431
  C      -7.069159      4.263933      2.739570
  N      -6.969306      4.752106      1.517321
  C      -5.843650      5.468032      1.240242
  C      -5.682809      5.987569     -0.067903
  C      -4.538330      6.676081     -0.400780
  C      -3.518495      6.872365      0.559930
  C      -3.651714      6.399251      1.849172
  C      -4.821824      5.688671      2.228133
  C      -1.808689     -1.100985      4.336783
  C      -2.430556     -1.416680      2.985887
  O      -3.560232     -0.585804      2.495557
  C      -4.157542      0.466842      2.981898
  O      -3.954614      1.069679      4.049994
  C      -5.246736      0.938649      2.056258
  N      -6.486749      0.681692      2.425439
  C      -7.454369      1.050748      1.537306
  N      -7.282004      1.625145      0.364036
  C      -6.001276      1.935067      0.008475
  C      -5.751580      2.603994     -1.213999
  C      -4.462079      2.950070     -1.558299
  C      -3.373107      2.642675     -0.706453
  C      -3.579326      1.978077      0.484010
  C      -4.895267      1.606970      0.856239
  C      -4.106043     -0.079760      6.915659
  C      -5.003080      0.406714      8.055903
  O      -5.711322      1.615316      7.687914
  C      -6.907734      1.438175      7.077334
  O      -7.392308      0.347245      6.835640
  C      -7.581994      2.756625      6.788413
  N      -7.177179      3.795381      7.505614
  C      -7.833617      4.967843      7.315506
  N      -8.866355      5.185861      6.526307
  C      -9.291422      4.130314      5.775681
  C     -10.398889      4.313643      4.910532
  C     -10.839393      3.271406      4.124364
  C     -10.181804      2.018103      4.161583
  C      -9.102024      1.805754      4.993721
  C      -8.647100      2.848098      5.842906
  H      -2.791491      3.840400      8.321050
  H      -4.036866      2.969469      7.372995
  H      -3.289616      5.919231      6.959496
  H      -4.714923      5.270716      7.855137
  H      -7.949600      3.654676      2.963553
  H      -6.485583      5.811322     -0.783795
  H      -4.412216      7.073580     -1.409263
  H      -2.616841      7.419483      0.279306
  H      -2.874331      6.572115      2.589836
  H      -2.554747     -1.243196      5.132013
  H      -1.038418     -1.882908      4.482953
  H      -2.849808     -2.432389      2.972507
  H      -1.700256     -1.313161      2.173528
  H      -8.481295      0.867222      1.861081
  H      -6.604248      2.857546     -1.843707
  H      -4.273225      3.482635     -2.491329
  H      -2.365111      2.943116     -0.995747
  H      -2.737644      1.759076      1.144160
  H      -4.719485     -0.123348      6.005097
  H      -3.815745     -1.122348      7.161455
  H      -5.728879     -0.375945      8.313292
  H      -4.426340      0.684735      8.947261
  H      -7.473553      5.814055      7.908077
  H     -10.874178      5.294880      4.891301
  H     -11.694792      3.411022      3.461684
  H     -10.536520      1.208026      3.522043
  H      -8.603437      0.839226      5.020846
  N      -1.708434      2.898227      3.735323
  H      -1.612547      3.720372      3.128608
97
Coordinates from ORCA-job orca E -6651.604590014166
  N      -2.309932      3.473803      6.298191
  Mo     -2.269746      1.844584      5.095762
  N      -2.913104      0.724817      6.712210
  C      -1.840615      0.461394      7.668885
  C      -0.743803      1.514925      7.625092
  N      -0.355950      1.859141      6.218865
  C       0.136778      3.267460      6.135917
  C      -1.063879      4.234461      6.316979
  C       0.613881      0.866005      5.654228
  C       0.114720      0.419659      4.273019
  N      -1.309667      0.227489      4.390097
  H      -1.057764      4.973513      5.499564
  H      -0.970035      4.785826      7.266009
  H       0.586768      3.384888      5.143603
  H       0.917089      3.426693      6.897642
  H       0.642609     -0.495914      3.958980
  H       0.326158      1.213068      3.532539
  H       0.633092      0.000350      6.329997
  H       1.622692      1.303673      5.628902
  H      -2.208454      0.408957      8.710217
  H      -1.409426     -0.539269      7.450582
  H      -1.099949      2.434696      8.099399
  H       0.148133      1.172609      8.173109
  C      -3.224829      3.791287      7.373310
  C      -3.923703      5.129919      7.096406
  O      -4.712335      5.017913      5.895600
  C      -4.163962      5.487620      4.760557
  O      -3.102736      6.088048      4.699079
  C      -5.044519      5.186287      3.567435
  N      -6.120931      4.446960      3.805192
  C      -6.965936      4.224020      2.770116
  N      -6.865586      4.704633      1.544973
  C      -5.752429      5.440551      1.270390
  C      -5.590234      5.948314     -0.042132
  C      -4.456146      6.654244     -0.373633
  C      -3.450027      6.883460      0.594265
  C      -3.585823      6.423455      1.887819
  C      -4.744978      5.693551      2.265075
  C      -1.879730     -1.092809      4.344061
  C      -2.535239     -1.391325      3.004669
  O      -3.678690     -0.557269      2.554363
  C      -4.253773      0.494623      3.068781
  O      -4.015268      1.092288      4.131240
  C      -5.385971      0.969527      2.198543
  N      -6.603989      0.661646      2.600406
  C      -7.612870      1.042803      1.764076
  N      -7.499271      1.670474      0.611110
  C      -6.241399      2.033252      0.225165
  C      -6.054194      2.765389     -0.971618
  C      -4.788118      3.168165     -1.340717
  C      -3.660846      2.854544     -0.542684
  C      -3.805409      2.126159      0.619679
  C      -5.096967      1.698324      1.017019
  C      -4.091120     -0.079829      6.985179
  C      -4.991023      0.427219      8.114088
  O      -5.712405      1.612681      7.703177
  C      -6.904283      1.403884      7.095391
  O      -7.378235      0.302114      6.884923
  C      -7.532968      2.703519      6.659813
  N      -7.137803      3.793184      7.302640
  C      -7.738038      4.960978      6.960921
  N      -8.701861      5.134907      6.078873
  C      -9.115594      4.025234      5.402898
  C     -10.149323      4.159747      4.443003
  C     -10.580520      3.058747      3.735936
  C      -9.985795      1.791735      3.949094
  C      -8.973365      1.626936      4.871760
  C      -8.531547      2.734645      5.641236
  H      -2.724813      3.878303      8.359577
  H      -3.998857      3.022532      7.436120
  H      -3.208382      5.955729      6.992052
  H      -4.637898      5.337205      7.902756
  H      -7.831046      3.591501      2.988518
  H      -6.383189      5.749185     -0.762820
  H      -4.328683      7.042252     -1.385646
  H      -2.556613      7.444629      0.315095
  H      -2.818894      6.621342      2.632213
  H      -2.607290     -1.237500      5.156432
  H      -1.111865     -1.881615      4.463500
  H      -2.953715     -2.407314      2.988419
  H      -1.825390     -1.275813      2.175754
  H      -8.620767      0.802612      2.107199
  H      -6.935025      3.020872     -1.560682
  H      -4.648102      3.750645     -2.252225
  H      -2.672843      3.199170     -0.850920
  H      -2.935851      1.903893      1.241576
  H      -4.706092     -0.152934      6.077486
  H      -3.788152     -1.112652      7.253868
  H      -5.707819     -0.354173      8.398742
  H      -4.414491      0.741852      8.993484
  H      -7.385414      5.848689      7.494481
  H     -10.579294      5.150297      4.291281
  H     -11.382250      3.160517      3.002977
  H     -10.336895      0.932903      3.374361
  H      -8.519139      0.650988      5.028863
  N      -1.764000      2.908168      3.757506
  H      -1.676779      3.726030      3.144535
97
Coordinates from ORCA-job orca E -6651.607753761707
  N      -2.308055      3.468754      6.278309
  Mo     -2.231598      1.841255      5.075408
  N      -2.919336      0.721319      6.673045
  C      -1.870433      0.453400      7.654877
  C      -0.772432      1.509430      7.643905
  N      -0.348840      1.856620      6.249068
  C       0.143949      3.266071      6.179490
  C      -1.063415      4.230693      6.331435
  C       0.637076      0.865331      5.708778
  C       0.174221      0.419450      4.314847
  N      -1.252744      0.224781      4.398533
  H      -1.037162      4.971088      5.514995
  H      -0.994633      4.779826      7.283623
  H       0.620345      3.384860      5.199426
  H       0.903931      3.424944      6.961492
  H       0.711223     -0.495009      4.013785
  H       0.402628      1.213609      3.579846
  H       0.638727     -0.000812      6.384499
  H       1.646161      1.303374      5.711351
  H      -2.265299      0.395560      8.686213
  H      -1.433015     -0.546158      7.442894
  H      -1.142231      2.427410      8.111088
  H       0.105599      1.167597      8.214149
  C      -3.247833      3.778894      7.334304
  C      -3.950659      5.112983      7.045600
  O      -4.730920      4.989310      5.840103
  C      -4.181037      5.442126      4.698617
  O      -3.117581      6.038412      4.630085
  C      -5.087043      5.165005      3.515428
  N      -6.174226      4.447312      3.768985
  C      -7.049155      4.256918      2.753174
  N      -6.968854      4.750468      1.531828
  C      -5.846726      5.465022      1.238822
  C      -5.711360      5.996219     -0.067874
  C      -4.574520      6.689602     -0.416532
  C      -3.536729      6.879192      0.526462
  C      -3.645992      6.397027      1.814908
  C      -4.809536      5.684299      2.211909
  C      -1.820883     -1.096481      4.346685
  C      -2.439714     -1.403209      2.992344
  O      -3.573479     -0.572027      2.507875
  C      -4.164391      0.482692      2.996364
  O      -3.947693      1.088412      4.062035
  C      -5.269422      0.946052      2.081832
  N      -6.500123      0.643484      2.447260
  C      -7.479625      0.996788      1.565238
  N      -7.326656      1.579061      0.393933
  C      -6.057740      1.937102      0.042925
  C      -5.830826      2.621445     -1.175011
  C      -4.554433      3.019914     -1.511448
  C      -3.457459      2.751001     -0.656312
  C      -3.640921      2.068284      0.527337
  C      -4.942338      1.644724      0.892189
  C      -4.107868     -0.078237      6.916190
  C      -5.011076      0.395439      8.057698
  O      -5.733723      1.597572      7.700712
  C      -6.937054      1.412100      7.108302
  O      -7.408788      0.318251      6.854918
  C      -7.600469      2.728861      6.789181
  N      -7.190289      3.775641      7.490635
  C      -7.818530      4.955774      7.259855
  N      -8.822951      5.177993      6.435967
  C      -9.253278      4.113908      5.700179
  C     -10.328447      4.303143      4.796700
  C     -10.773114      3.252206      4.024948
  C     -10.149710      1.984132      4.113649
  C      -9.099249      1.766461      4.981250
  C      -8.641447      2.819041      5.816336
  H      -2.767669      3.870568      8.329790
  H      -4.017743      3.004835      7.383366
  H      -3.239041      5.942604      6.945292
  H      -4.673629      5.318563      7.845399
  H      -7.919863      3.637972      2.984669
  H      -6.527166      5.824407     -0.770407
  H      -4.468090      7.095836     -1.423818
  H      -2.640488      7.428240      0.232812
  H      -2.855949      6.566265      2.541210
  H      -2.570429     -1.236564      5.141230
  H      -1.056096     -1.884059      4.492341
  H      -2.856626     -2.419716      2.971749
  H      -1.706675     -1.293993      2.182651
  H      -8.497198      0.746435      1.871307
  H      -6.689931      2.839904     -1.809289
  H      -4.382379      3.562357     -2.441999
  H      -2.460506      3.089790     -0.941193
  H      -2.791733      1.872971      1.187639
  H      -4.717320     -0.125080      6.002648
  H      -3.811004     -1.118735      7.160329
  H      -5.729296     -0.394910      8.312988
  H      -4.435419      0.675055      8.949358
  H      -7.446409      5.810518      7.832879
  H     -10.775950      5.295715      4.736864
  H     -11.603995      3.396414      3.332643
  H     -10.507107      1.167218      3.484496
  H      -8.624611      0.790362      5.044152
  N      -1.687403      2.901887      3.751219
  H      -1.580811      3.721328      3.144794
97
Coordinates from ORCA-job orca E -6651.607967415402
  N      -2.323446      3.453186      6.270045
  Mo     -2.229121      1.823703      5.071958
  N      -2.910973      0.708275      6.674513
  C      -1.862705      0.452516      7.660973
  C      -0.771548      1.516044      7.645107
  N      -0.349630      1.859171      6.248268
  C       0.130667      3.272177      6.172015
  C      -1.085211      4.226114      6.326910
  C       0.644991      0.872821      5.714453
  C       0.189222      0.420217      4.319714
  N      -1.236053      0.212896      4.400868
  H      -1.065000      4.971158      5.514585
  H      -1.022442      4.771738      7.281698
  H       0.601747      3.391589      5.189542
  H       0.892582      3.440591      6.950195
  H       0.734724     -0.489915      4.020507
  H       0.411645      1.214978      3.583800
  H       0.649705      0.008214      6.392081
  H       1.650997      1.317790      5.719662
  H      -2.259291      0.399867      8.691944
  H      -1.419483     -0.546090      7.456633
  H      -1.147613      2.433991      8.107187
  H       0.108675      1.183161      8.217376
  C      -3.273895      3.750394      7.320159
  C      -3.985594      5.079996      7.032902
  O      -4.755164      4.955252      5.820425
  C      -4.194703      5.414703      4.686541
  O      -3.122768      5.996788      4.629681
  C      -5.086728      5.143910      3.491432
  N      -6.167744      4.409584      3.722539
  C      -7.032316      4.229109      2.695710
  N      -6.950720      4.751477      1.486614
  C      -5.835187      5.484981      1.216868
  C      -5.697808      6.047357     -0.076747
  C      -4.565802      6.759389     -0.402749
  C      -3.533591      6.933933      0.549409
  C      -3.645431      6.421293      1.825747
  C      -4.805506      5.691417      2.200506
  C      -1.794170     -1.113951      4.357985
  C      -2.409474     -1.432972      3.005099
  O      -3.557622     -0.620752      2.520630
  C      -4.157543      0.430169      3.004590
  O      -3.935693      1.047169      4.063466
  C      -5.277191      0.875320      2.097840
  N      -6.497769      0.533156      2.461878
  C      -7.490074      0.879802      1.591304
  N      -7.358397      1.500789      0.437596
  C      -6.100035      1.897636      0.088941
  C      -5.896108      2.621521     -1.110041
  C      -4.630414      3.055023     -1.443525
  C      -3.521736      2.785402     -0.603812
  C      -3.683270      2.069712      0.563196
  C      -4.973220      1.609430      0.924187
  C      -4.100426     -0.086489      6.923469
  C      -5.004264      0.411868      8.052456
  O      -5.705460      1.618177      7.668501
  C      -6.897150      1.435692      7.052747
  O      -7.391423      0.342600      6.841977
  C      -7.567294      2.753949      6.752587
  N      -7.156425      3.795168      7.462331
  C      -7.787222      4.976376      7.244311
  N      -8.795188      5.204299      6.426352
  C      -9.225531      4.146542      5.681547
  C     -10.300285      4.344069      4.779325
  C     -10.742500      3.301059      3.995327
  C     -10.119045      2.032224      4.072684
  C      -9.072775      1.804958      4.942968
  C      -8.613412      2.850787      5.785828
  H      -2.802192      3.840893      8.319856
  H      -4.038046      2.968476      7.360523
  H      -3.281277      5.917204      6.943645
  H      -4.715827      5.275164      7.828388
  H      -7.899261      3.598895      2.908295
  H      -6.508118      5.884072     -0.787794
  H      -4.457931      7.190329     -1.399529
  H      -2.640336      7.496734      0.273258
  H      -2.859883      6.579573      2.560012
  H      -2.542127     -1.256739      5.152926
  H      -1.023090     -1.894595      4.508029
  H      -2.810591     -2.455831      2.985667
  H      -1.678273     -1.313743      2.195277
  H      -8.501379      0.608569      1.902618
  H      -6.764084      2.841907     -1.731332
  H      -4.476233      3.627004     -2.359463
  H      -2.534217      3.153155     -0.885568
  H      -2.826225      1.874921      1.213387
  H      -4.706548     -0.143065      6.008342
  H      -3.809015     -1.124710      7.184115
  H      -5.734767     -0.365603      8.312435
  H      -4.431564      0.696665      8.944452
  H      -7.421722      5.824257      7.831472
  H     -10.746857      5.337504      4.727438
  H     -11.570462      3.452715      3.301131
  H     -10.473008      1.222399      3.432601
  H      -8.598733      0.828053      4.997855
  N      -1.691075      2.880091      3.742859
  H      -1.585268      3.695092      3.130054
97
Coordinates from ORCA-job orca E -6651.608541842005
  N      -2.309367      3.450191      6.266624
  Mo     -2.224030      1.812427      5.077090
  N      -2.912926      0.706071      6.682590
  C      -1.867436      0.449105      7.671799
  C      -0.772242      1.507959      7.654320
  N      -0.345781      1.843084      6.256557
  C       0.143379      3.252141      6.174823
  C      -1.065966      4.214147      6.323494
  C       0.645044      0.849407      5.729632
  C       0.190625      0.395076      4.335283
  N      -1.235402      0.194410      4.413996
  H      -1.038898      4.956856      5.509347
  H      -1.002446      4.762849      7.276669
  H       0.616037      3.364045      5.192217
  H       0.905685      3.419958      6.952748
  H       0.732429     -0.518504      4.039758
  H       0.418376      1.186440      3.597381
  H       0.642802     -0.013229      6.409671
  H       1.653328      1.289141      5.735990
  H      -2.265919      0.401708      8.702268
  H      -1.428239     -0.551910      7.471356
  H      -1.144875      2.429540      8.111760
  H       0.105547      1.173043      8.229156
  C      -3.263189      3.764513      7.308435
  C      -3.964906      5.097230      7.007575
  O      -4.736951      4.973184      5.796138
  C      -4.175967      5.424571      4.659091
  O      -3.104628      6.007149      4.597660
  C      -5.074672      5.157726      3.468614
  N      -6.141194      4.402063      3.698006
  C      -7.011985      4.222910      2.676288
  N      -6.950564      4.766069      1.475062
  C      -5.850347      5.522923      1.207204
  C      -5.735489      6.109585     -0.077783
  C      -4.618270      6.844797     -0.403224
  C      -3.578051      7.017796      0.540711
  C      -3.668411      6.481459      1.808863
  C      -4.814115      5.729326      2.183812
  C      -1.797973     -1.130906      4.379541
  C      -2.413378     -1.455609      3.028272
  O      -3.563565     -0.647676      2.541954
  C      -4.160099      0.407082      3.020580
  O      -3.932557      1.035196      4.071291
  C      -5.286547      0.843046      2.117607
  N      -6.499208      0.464526      2.472235
  C      -7.497976      0.806022      1.606317
  N      -7.378832      1.454470      0.466348
  C      -6.128299      1.883566      0.125974
  C      -5.936445      2.627374     -1.062634
  C      -4.678570      3.090054     -1.386918
  C      -3.566132      2.831407     -0.548555
  C      -3.715617      2.095664      0.607492
  C      -4.997180      1.605085      0.958463
  C      -4.102472     -0.090312      6.928022
  C      -5.007971      0.401331      8.058383
  O      -5.710993      1.607464      7.678797
  C      -6.904992      1.426782      7.066778
  O      -7.390162      0.334226      6.833095
  C      -7.562205      2.746592      6.745237
  N      -7.152755      3.791870      7.449755
  C      -7.766517      4.976945      7.206770
  N      -8.753320      5.207378      6.364095
  C      -9.184869      4.144352      5.627481
  C     -10.238885      4.343747      4.701634
  C     -10.685240      3.294022      3.929050
  C     -10.087010      2.015907      4.042670
  C      -9.059764      1.786965      4.935034
  C      -8.594707      2.841418      5.763917
  H      -2.795476      3.860918      8.309562
  H      -4.032543      2.987973      7.352565
  H      -3.254486      5.928738      6.913057
  H      -4.694381      5.303655      7.800793
  H      -7.865372      3.573433      2.885394
  H      -6.550065      5.945094     -0.783574
  H      -4.527979      7.294896     -1.393254
  H      -2.695573      7.597274      0.264467
  H      -2.876288      6.637218      2.536666
  H      -2.545840     -1.267333      5.175522
  H      -1.029225     -1.913105      4.533561
  H      -2.813010     -2.479082      3.011362
  H      -1.681812     -1.337608      2.218600
  H      -8.502700      0.500167      1.906909
  H      -6.806903      2.837725     -1.683906
  H      -4.533821      3.676939     -2.294928
  H      -2.585611      3.222515     -0.823162
  H      -2.856468      1.906260      1.256502
  H      -4.707151     -0.146107      6.012070
  H      -3.809476     -1.128601      7.186591
  H      -5.737241     -0.378312      8.315038
  H      -4.435524      0.682952      8.951643
  H      -7.402980      5.827530      7.791343
  H     -10.667394      5.343419      4.623755
  H     -11.497437      3.446956      3.216775
  H     -10.446057      1.199992      3.413279
  H      -8.604797      0.802747      5.016893
  N      -1.681246      2.861442      3.743829
  H      -1.569627      3.670954      3.124744
97
Coordinates from ORCA-job orca E -6651.608940769771
  N      -2.279010      3.452352      6.268764
  Mo     -2.206377      1.809662      5.082604
  N      -2.910911      0.711556      6.686742
  C      -1.872427      0.450337      7.682200
  C      -0.769527      1.500670      7.666933
  N      -0.332638      1.826296      6.269902
  C       0.170714      3.230111      6.184726
  C      -1.029155      4.203798      6.327039
  C       0.651226      0.821568      5.751318
  C       0.199421      0.368103      4.356097
  N      -1.228547      0.180819      4.428560
  H      -0.992827      4.944871      5.511285
  H      -0.963610      4.754147      7.279347
  H       0.647148      3.334429      5.203051
  H       0.932639      3.393892      6.963868
  H       0.734163     -0.551049      4.065053
  H       0.437746      1.155497      3.617378
  H       0.636769     -0.039139      6.433573
  H       1.663635      1.251655      5.761419
  H      -2.276360      0.408739      8.710708
  H      -1.439516     -0.554225      7.486646
  H      -1.137538      2.427212      8.118171
  H       0.102629      1.161104      8.247532
  C      -3.231497      3.781348      7.306664
  C      -3.924098      5.116849      6.996979
  O      -4.707359      4.994700      5.792558
  C      -4.146714      5.418231      4.644714
  O      -3.058424      5.965833      4.563798
  C      -5.068512      5.164380      3.469359
  N      -6.126075      4.399867      3.710143
  C      -7.015047      4.227431      2.703398
  N      -6.979863      4.785222      1.507727
  C      -5.890842      5.553885      1.228987
  C      -5.805313      6.157649     -0.050204
  C      -4.699229      6.903516     -0.388815
  C      -3.641054      7.070440      0.536282
  C      -3.702433      6.516744      1.798597
  C      -4.836220      5.753464      2.187052
  C      -1.801082     -1.140569      4.402164
  C      -2.418969     -1.469210      3.053119
  O      -3.571886     -0.664637      2.567259
  C      -4.159813      0.397974      3.037739
  O      -3.918455      1.043190      4.074175
  C      -5.295230      0.823010      2.140398
  N      -6.498236      0.407222      2.486407
  C      -7.505878      0.749402      1.630229
  N      -7.401152      1.420257      0.501665
  C      -6.158423      1.875408      0.164037
  C      -5.978688      2.629037     -1.020206
  C      -4.728958      3.117561     -1.338855
  C      -3.613439      2.877000     -0.499122
  C      -3.750557      2.129149      0.650637
  C      -5.023015      1.611377      0.995130
  C      -4.101506     -0.086994      6.922488
  C      -5.017008      0.397838      8.047598
  O      -5.721776      1.601773      7.665630
  C      -6.911542      1.418802      7.045821
  O      -7.390122      0.325418      6.802812
  C      -7.560091      2.738454      6.707268
  N      -7.147530      3.787899      7.403669
  C      -7.744114      4.976554      7.138414
  N      -8.710048      5.210170      6.272706
  C      -9.146804      4.142301      5.546154
  C     -10.181063      4.344677      4.599045
  C     -10.636016      3.289275      3.839472
  C     -10.066639      2.001844      3.988655
  C      -9.056952      1.769958      4.900227
  C      -8.581909      2.831720      5.714449
  H      -2.762856      3.884185      8.306826
  H      -4.005318      3.009941      7.358002
  H      -3.206383      5.940646      6.890724
  H      -4.647221      5.336347      7.792766
  H      -7.857961      3.566265      2.917760
  H      -6.632458      5.996615     -0.741960
  H      -4.632153      7.367839     -1.374103
  H      -2.766797      7.657032      0.249227
  H      -2.894814      6.664743      2.510711
  H      -2.548969     -1.267158      5.199696
  H      -1.037936     -1.927413      4.560450
  H      -2.818497     -2.492705      3.038515
  H      -1.687717     -1.352705      2.242936
  H      -8.502467      0.409786      1.921187
  H      -6.850916      2.823974     -1.643754
  H      -4.593401      3.710907     -2.243995
  H      -2.640284      3.288774     -0.769708
  H      -2.889008      1.947149      1.298824
  H      -4.699184     -0.143370      6.002297
  H      -3.807336     -1.124994      7.181561
  H      -5.745421     -0.385130      8.296128
  H      -4.451955      0.677961      8.946003
  H      -7.377926      5.829949      7.717475
  H     -10.589419      5.350531      4.496399
  H     -11.433186      3.444280      3.110890
  H     -10.434608      1.180829      3.371246
  H      -8.624282      0.778408      5.008785
  N      -1.651521      2.852585      3.749210
  H      -1.527814      3.658799      3.128327
97
Coordinates from ORCA-job orca E -6651.609248812891
  N      -2.281147      3.447751      6.262151
  Mo     -2.197897      1.799933      5.081767
  N      -2.912289      0.707573      6.685137
  C      -1.879915      0.449922      7.687955
  C      -0.778780      1.501982      7.676492
  N      -0.332679      1.824048      6.280806
  C       0.169180      3.227994      6.194378
  C      -1.032880      4.200476      6.324405
  C       0.656660      0.818942      5.773573
  C       0.215389      0.359633      4.376886
  N      -1.212646      0.170003      4.439666
  H      -0.992964      4.938176      5.505572
  H      -0.974339      4.756178      7.274264
  H       0.652157      3.329901      5.215614
  H       0.925796      3.396761      6.977642
  H       0.753859     -0.559298      4.092053
  H       0.456964      1.145109      3.637319
  H       0.638491     -0.039219      6.458845
  H       1.667988      1.251317      5.788640
  H      -2.289638      0.411538      8.714333
  H      -1.445241     -0.554907      7.498139
  H      -1.150773      2.429640      8.121946
  H       0.090348      1.165305      8.263321
  C      -3.245359      3.786268      7.285458
  C      -3.936298      5.116429      6.953873
  O      -4.704507      4.981544      5.741003
  C      -4.129105      5.385990      4.593632
  O      -3.039397      5.931078      4.516596
  C      -5.048988      5.135153      3.416551
  N      -6.085615      4.338629      3.644475
  C      -6.971111      4.160494      2.635824
  N      -6.953541      4.743111      1.451413
  C      -5.886566      5.547165      1.186616
  C      -5.820187      6.178800     -0.080215
  C      -4.733609      6.957940     -0.407143
  C      -3.676289      7.131509      0.518095
  C      -3.720240      6.551498      1.769080
  C      -4.834315      5.754009      2.145556
  C      -1.781828     -1.153581      4.421765
  C      -2.396584     -1.494193      3.074497
  O      -3.556356     -0.702353      2.583754
  C      -4.148120      0.361775      3.044719
  O      -3.903588      1.024155      4.068926
  C      -5.293866      0.767430      2.150656
  N      -6.481398      0.298037      2.481219
  C      -7.500931      0.636541      1.637169
  N      -7.418421      1.342355      0.528514
  C      -6.189735      1.841598      0.200692
  C      -6.032472      2.625709     -0.966597
  C      -4.797832      3.158900     -1.272555
  C      -3.676143      2.936582     -0.435852
  C      -3.791347      2.160608      0.697561
  C      -5.047528      1.595851      1.027967
  C      -4.102066     -0.095382      6.910154
  C      -5.023682      0.372927      8.037348
  O      -5.726569      1.583291      7.672453
  C      -6.906525      1.411698      7.030258
  O      -7.366546      0.323090      6.735394
  C      -7.559769      2.737710      6.724926
  N      -7.164672      3.765092      7.463229
  C      -7.759618      4.960079      7.226116
  N      -8.702409      5.222445      6.343398
  C      -9.123220      4.177729      5.575295
  C     -10.132748      4.412783      4.609256
  C     -10.573683      3.382284      3.808607
  C     -10.015527      2.087952      3.936460
  C      -9.029000      1.824377      4.864921
  C      -8.565529      2.860744      5.718095
  H      -2.787964      3.902197      8.289586
  H      -4.018008      3.013433      7.337753
  H      -3.218981      5.940779      6.848118
  H      -4.670046      5.342147      7.738252
  H      -7.795114      3.471655      2.837261
  H      -6.644890      6.010897     -0.773324
  H      -4.681225      7.443458     -1.383030
  H      -2.816611      7.743290      0.239787
  H      -2.911911      6.700928      2.480080
  H      -2.529588     -1.277091      5.219635
  H      -1.016678     -1.937158      4.586296
  H      -2.788255     -2.520664      3.063251
  H      -1.664483     -1.375489      2.265295
  H      -8.485444      0.255192      1.916902
  H      -6.909352      2.806885     -1.587859
  H      -4.679684      3.773996     -2.165515
  H      -2.716241      3.384289     -0.696405
  H      -2.926059      1.989253      1.343730
  H      -4.696137     -0.145387      5.987556
  H      -3.805473     -1.134863      7.161256
  H      -5.753107     -0.414253      8.268984
  H      -4.463587      0.637038      8.943645
  H      -7.410480      5.793755      7.843186
  H     -10.534260      5.423185      4.526241
  H     -11.350951      3.562413      3.064504
  H     -10.373841      1.286688      3.288299
  H      -8.605173      0.827526      4.955899
  N      -1.639201      2.840450      3.748510
  H      -1.509802      3.642735      3.123807
97
Coordinates from ORCA-job orca E -6651.609631746946
  N      -2.260027      3.439551      6.262009
  Mo     -2.176402      1.790920      5.080972
  N      -2.908593      0.705702      6.681234
  C      -1.884967      0.444513      7.692262
  C      -0.777668      1.489990      7.686168
  N      -0.319727      1.807443      6.292966
  C       0.189512      3.208386      6.207546
  C      -1.008669      4.186562      6.329356
  C       0.668315      0.796749      5.794779
  C       0.234898      0.338167      4.395348
  N      -1.194484      0.155245      4.447654
  H      -0.961427      4.923329      5.510290
  H      -0.952336      4.743148      7.278912
  H       0.678521      3.306576      5.231429
  H       0.942563      3.375133      6.994720
  H       0.771080     -0.583416      4.114768
  H       0.485185      1.122003      3.657066
  H       0.641087     -0.060365      6.481019
  H       1.681411      1.224574      5.816244
  H      -2.301799      0.411725      8.715978
  H      -1.455452     -0.563672      7.508312
  H      -1.147247      2.420648      8.127171
  H       0.085435      1.149308      8.279641
  C      -3.224782      3.780704      7.284096
  C      -3.912105      5.114039      6.957057
  O      -4.692175      4.987053      5.751030
  C      -4.125504      5.389602      4.598652
  O      -3.033087      5.927163      4.509717
  C      -5.055796      5.135955      3.431412
  N      -6.076477      4.320712      3.663937
  C      -6.969382      4.136549      2.663055
  N      -6.974251      4.730104      1.483805
  C      -5.923249      5.553568      1.214750
  C      -5.878228      6.194834     -0.048177
  C      -4.805947      6.991770     -0.379932
  C      -3.742651      7.175005      0.536862
  C      -3.766330      6.585729      1.783905
  C      -4.864470      5.768578      2.164209
  C      -1.767908     -1.166947      4.431870
  C      -2.380183     -1.510295      3.084695
  O      -3.544749     -0.725728      2.594267
  C      -4.132983      0.344254      3.046351
  O      -3.879151      1.022540      4.057595
  C      -5.288108      0.735132      2.157473
  N      -6.462303      0.226439      2.477302
  C      -7.490625      0.555122      1.639942
  N      -7.426465      1.283533      0.544855
  C      -6.209637      1.815223      0.223102
  C      -6.070070      2.615862     -0.935083
  C      -4.847205      3.178453     -1.235734
  C      -3.720918      2.973540     -0.400760
  C      -3.819422      2.184988      0.725558
  C      -5.062317      1.586886      1.048090
  C      -4.104979     -0.088776      6.899387
  C      -5.031682      0.391409      8.017238
  O      -5.723093      1.605052      7.641161
  C      -6.899282      1.436751      6.990857
  O      -7.362868      0.348712      6.699492
  C      -7.544496      2.764420      6.674133
  N      -7.141291      3.796665      7.401551
  C      -7.727035      4.993668      7.152249
  N      -8.664686      5.255281      6.263762
  C      -9.094594      4.205613      5.507606
  C     -10.100010      4.439730      4.536991
  C     -10.554042      3.403458      3.751322
  C     -10.014507      2.103624      3.900475
  C      -9.032052      1.840753      4.833566
  C      -8.552392      2.884271      5.668993
  H      -2.766591      3.895412      8.288134
  H      -3.999038      3.008964      7.337472
  H      -3.191718      5.935401      6.847295
  H      -4.638763      5.342041      7.747122
  H      -7.780581      3.433446      2.867067
  H      -6.706903      6.019856     -0.734871
  H      -4.769715      7.484377     -1.352972
  H      -2.894709      7.801282      0.254819
  H      -2.952223      6.739230      2.487810
  H      -2.517525     -1.286797      5.228313
  H      -1.005257     -1.952067      4.600217
  H      -2.766681     -2.538619      3.072495
  H      -1.647858     -1.387296      2.276272
  H      -8.466621      0.149909      1.916976
  H      -6.950630      2.784606     -1.554745
  H      -4.742723      3.804684     -2.122630
  H      -2.771734      3.446331     -0.656082
  H      -2.951671      2.026728      1.371603
  H      -4.692652     -0.138384      5.972867
  H      -3.817591     -1.129327      7.157414
  H      -5.768326     -0.389875      8.246424
  H      -4.477098      0.655054      8.927041
  H      -7.377124      5.829342      7.766118
  H     -10.488667      5.453838      4.439383
  H     -11.327760      3.582704      3.003342
  H     -10.383897      1.297534      3.264683
  H      -8.622461      0.839427      4.940703
  N      -1.604468      2.829336      3.751881
  H      -1.464477      3.631535      3.129079
97
Coordinates from ORCA-job orca E -6651.609933302700
  N      -2.234179      3.438097      6.259491
  Mo     -2.152941      1.788626      5.077436
  N      -2.904509      0.714999      6.677814
  C      -1.887353      0.451010      7.695219
  C      -0.770104      1.486273      7.689117
  N      -0.303261      1.795619      6.296553
  C       0.215510      3.192260      6.209234
  C      -0.977764      4.178745      6.322246
  C       0.679813      0.775930      5.806402
  C       0.248983      0.315979      4.406021
  N      -1.182468      0.143687      4.451090
  H      -0.925931      4.909731      5.498617
  H      -0.918218      4.741960      7.267624
  H       0.709428      3.284238      5.235002
  H       0.966180      3.357224      6.999099
  H       0.779525     -0.610228      4.130007
  H       0.508137      1.096073      3.666975
  H       0.644318     -0.078404      6.495632
  H       1.695406      1.197519      5.829571
  H      -2.307799      0.428034      8.717863
  H      -1.466832     -0.562394      7.518859
  H      -1.132134      2.421779      8.125678
  H       0.087563      1.139492      8.287047
  C      -3.193705      3.782432      7.286132
  C      -3.869166      5.124578      6.972094
  O      -4.659938      5.012870      5.771741
  C      -4.096723      5.410553      4.615589
  O      -2.992943      5.922241      4.516266
  C      -5.038002      5.161935      3.456688
  N      -6.052492      4.341249      3.695650
  C      -6.955339      4.159163      2.703277
  N      -6.974027      4.757494      1.526703
  C      -5.928397      5.585441      1.250388
  C      -5.895472      6.229064     -0.011864
  C      -4.828555      7.030747     -0.349902
  C      -3.760198      7.218713      0.560211
  C      -3.772589      6.627835      1.806534
  C      -4.862648      5.802191      2.191400
  C      -1.764757     -1.175520      4.445725
  C      -2.383225     -1.525276      3.103839
  O      -3.549716     -0.743479      2.614350
  C      -4.127993      0.337799      3.053210
  O      -3.858144      1.035068      4.047625
  C      -5.291130      0.719701      2.170293
  N      -6.456577      0.190404      2.488626
  C      -7.493584      0.515947      1.661233
  N      -7.443248      1.252750      0.571318
  C      -6.233731      1.797725      0.245589
  C      -6.108042      2.601950     -0.911665
  C      -4.891814      3.174186     -1.219791
  C      -3.759907      2.982175     -0.389299
  C      -3.846372      2.196816      0.740078
  C      -5.080663      1.582222      1.066026
  C      -4.104413     -0.075194      6.890042
  C      -5.039668      0.416814      7.995346
  O      -5.728016      1.626320      7.601814
  C      -6.893448      1.446489      6.935108
  O      -7.354493      0.352541      6.662055
  C      -7.550147      2.767092      6.612752
  N      -7.136643      3.810406      7.318257
  C      -7.723982      5.003916      7.058249
  N      -8.671435      5.253236      6.176275
  C      -9.112407      4.192033      5.442634
  C     -10.126241      4.413754      4.477562
  C     -10.590964      3.366700      3.712560
  C     -10.053794      2.067819      3.877541
  C      -9.064471      1.816850      4.806832
  C      -8.572025      2.871989      5.620023
  H      -2.731007      3.888207      8.289288
  H      -3.973534      3.016040      7.339891
  H      -3.141605      5.939917      6.862626
  H      -4.587845      5.355101      7.769054
  H      -7.762726      3.453647      2.913925
  H      -6.728484      6.052377     -0.693099
  H      -4.800547      7.523565     -1.323084
  H      -2.918481      7.851440      0.273976
  H      -2.954872      6.783858      2.505880
  H      -2.512700     -1.285848      5.245160
  H      -1.006382     -1.963984      4.617109
  H      -2.770544     -2.553222      3.098780
  H      -1.654058     -1.407382      2.291622
  H      -8.465021      0.103266      1.945053
  H      -6.993598      2.764940     -1.525864
  H      -4.797854      3.800389     -2.107907
  H      -2.817205      3.465323     -0.648911
  H      -2.975799      2.050312      1.384937
  H      -4.684587     -0.130591      5.959303
  H      -3.822673     -1.114551      7.159266
  H      -5.778465     -0.362385      8.225441
  H      -4.493396      0.688361      8.907875
  H      -7.366378      5.847873      7.656188
  H     -10.511607      5.427749      4.366884
  H     -11.369431      3.536706      2.967388
  H     -10.428316      1.253313      3.255590
  H      -8.656567      0.816131      4.926106
  N      -1.568832      2.821841      3.751071
  H      -1.417351      3.623515      3.130507
97
Coordinates from ORCA-job orca E -6651.610245661465
  N      -2.235527      3.431940      6.254164
  Mo     -2.141646      1.781937      5.072546
  N      -2.906783      0.711360      6.669311
  C      -1.896365      0.446756      7.693110
  C      -0.778231      1.481089      7.694585
  N      -0.301746      1.791506      6.305450
  C       0.215512      3.188997      6.222109
  C      -0.980252      4.174304      6.323271
  C       0.686299      0.772772      5.823019
  C       0.265477      0.310645      4.420282
  N      -1.166383      0.136773      4.455186
  H      -0.923728      4.902739      5.497608
  H      -0.927707      4.740946      7.267009
  H       0.717961      3.281359      5.252251
  H       0.958936      3.355867      7.018387
  H       0.798978     -0.615127      4.148662
  H       0.528518      1.090452      3.682442
  H       0.647744     -0.080645      6.513151
  H       1.700996      1.196163      5.851942
  H      -2.323142      0.424927      8.713223
  H      -1.476173     -0.567302      7.520075
  H      -1.142057      2.416539      8.129683
  H       0.075116      1.133097      8.297932
  C      -3.199790      3.776452      7.276123
  C      -3.872673      5.118792      6.959783
  O      -4.662611      5.006691      5.758924
  C      -4.095164      5.392171      4.600858
  O      -2.987366      5.894511      4.499283
  C      -5.040766      5.149253      3.443879
  N      -6.043230      4.311758      3.675961
  C      -6.946140      4.128807      2.683607
  N      -6.974432      4.737832      1.512798
  C      -5.941159      5.583492      1.243610
  C      -5.917887      6.238971     -0.012695
  C      -4.863357      7.060253     -0.342795
  C      -3.799603      7.259018      0.570456
  C      -3.803146      6.656710      1.811269
  C      -4.878413      5.807307      2.186198
  C      -1.745656     -1.183988      4.453111
  C      -2.360657     -1.540296      3.111622
  O      -3.535335     -0.771190      2.621928
  C      -4.114322      0.314605      3.048863
  O      -3.838462      1.029724      4.028753
  C      -5.285646      0.678362      2.169332
  N      -6.437351      0.114290      2.477894
  C      -7.482413      0.427987      1.656258
  N      -7.448968      1.178429      0.574986
  C      -6.252530      1.755375      0.256423
  C      -6.144257      2.571745     -0.894123
  C      -4.941680      3.175461     -1.195484
  C      -3.807401      3.005612     -0.363319
  C      -3.876877      2.209649      0.759756
  C      -5.095844      1.560787      1.077134
  C      -4.110173     -0.074775      6.876175
  C      -5.044517      0.412580      7.984765
  O      -5.728314      1.628455      7.603008
  C      -6.888887      1.459111      6.924888
  O      -7.343790      0.369477      6.625360
  C      -7.542880      2.784286      6.616573
  N      -7.135593      3.817320      7.340585
  C      -7.717886      5.015293      7.090299
  N      -8.651644      5.279276      6.197987
  C      -9.086125      4.228891      5.445249
  C     -10.084141      4.467054      4.467672
  C     -10.542537      3.431583      3.683390
  C     -10.015313      2.127901      3.842112
  C      -9.041074      1.861243      4.782885
  C      -8.554104      2.904395      5.614656
  H      -2.741466      3.882578      8.281381
  H      -3.979739      3.010258      7.326774
  H      -3.143632      5.932780      6.850136
  H      -4.591420      5.351549      7.755955
  H      -7.742631      3.408925      2.887992
  H      -6.747937      6.056305     -0.695862
  H      -4.842524      7.561855     -1.311668
  H      -2.969314      7.909707      0.291249
  H      -2.989583      6.820750      2.513547
  H      -2.494898     -1.293974      5.251511
  H      -0.985278     -1.969558      4.628592
  H      -2.738336     -2.571782      3.107860
  H      -1.632412     -1.416642      2.299377
  H      -8.443042     -0.013569      1.933041
  H      -7.032311      2.718634     -1.508723
  H      -4.861204      3.810191     -2.078818
  H      -2.876540      3.514299     -0.616828
  H      -3.004720      2.079896      1.406193
  H      -4.690483     -0.122887      5.945200
  H      -3.832578     -1.116642      7.139817
  H      -5.786173     -0.366084      8.207374
  H      -4.498432      0.673602      8.900486
  H      -7.366298      5.850335      7.703990
  H     -10.462841      5.484255      4.363600
  H     -11.308765      3.614207      2.928600
  H     -10.384656      1.322397      3.205490
  H      -8.640231      0.857123      4.897050
  N      -1.547967      2.816195      3.751897
  H      -1.390015      3.619433      3.135153
97
Coordinates from ORCA-job orca E -6651.610513675640
  N      -2.224300      3.426636      6.247280
  Mo     -2.127817      1.772636      5.070368
  N      -2.906971      0.710788      6.667050
  C      -1.902261      0.445361      7.696152
  C      -0.779471      1.474252      7.700058
  N      -0.294896      1.779879      6.312625
  C       0.226946      3.175614      6.229651
  C      -0.966478      4.165148      6.318029
  C       0.692593      0.756762      5.837908
  C       0.277085      0.291661      4.434647
  N      -1.155710      0.122369      4.462035
  H      -0.903529      4.887811      5.487965
  H      -0.916772      4.738328      7.257979
  H       0.737023      3.264225      5.263410
  H       0.964517      3.342656      7.031266
  H       0.808892     -0.636656      4.168429
  H       0.546181      1.068364      3.695887
  H       0.648823     -0.094337      6.530499
  H       1.708262      1.177619      5.869456
  H      -2.333480      0.429401      8.714527
  H      -1.486311     -0.571325      7.528866
  H      -1.140192      2.412421      8.132041
  H       0.069244      1.122965      8.307957
  C      -3.189376      3.779507      7.265414
  C      -3.853635      5.124853      6.943780
  O      -4.645997      5.014188      5.743909
  C      -4.076952      5.388215      4.582913
  O      -2.968851      5.888890      4.477441
  C      -5.029210      5.154427      3.429690
  N      -6.019203      4.300051      3.654236
  C      -6.924593      4.120152      2.663106
  N      -6.964951      4.743651      1.500523
  C      -5.944203      5.606845      1.239032
  C      -5.933286      6.278242     -0.008883
  C      -4.891770      7.119325     -0.330400
  C      -3.830396      7.324709      0.584078
  C      -3.822147      6.706562      1.816958
  C      -4.882473      5.834009      2.181654
  C      -1.737044     -1.197540      4.466802
  C      -2.353125     -1.559514      3.127471
  O      -3.533505     -0.798925      2.639695
  C      -4.106742      0.294770      3.054039
  O      -3.821942      1.027703      4.017700
  C      -5.286189      0.645730      2.181278
  N      -6.426242      0.055804      2.485110
  C      -7.479628      0.361098      1.671217
  N      -7.463278      1.126868      0.599962
  C      -6.278518      1.729643      0.285605
  C      -6.188054      2.560605     -0.856213
  C      -4.997676      3.189719     -1.153722
  C      -3.858054      3.030731     -0.326743
  C      -3.909378      2.220082      0.786742
  C      -5.115907      1.546239      1.100636
  C      -4.113900     -0.070495      6.871600
  C      -5.049338      0.418725      7.978897
  O      -5.732292      1.635017      7.596804
  C      -6.887407      1.466163      6.909210
  O      -7.336874      0.376547      6.601293
  C      -7.540209      2.790885      6.596977
  N      -7.137586      3.824730      7.322452
  C      -7.717687      5.022639      7.066904
  N      -8.644513      5.286112      6.167292
  C      -9.074990      4.234836      5.413649
  C     -10.066271      4.472429      4.429168
  C     -10.522555      3.435851      3.645251
  C     -10.000344      2.131162      3.811787
  C      -9.031404      1.865394      4.758233
  C      -8.546407      2.909788      5.589650
  H      -2.733633      3.884742      8.271990
  H      -3.973833      3.018055      7.314949
  H      -3.119686      5.933885      6.830897
  H      -4.569680      5.365394      7.739854
  H      -7.711960      3.388542      2.862323
  H      -6.762113      6.092793     -0.692581
  H      -4.880119      7.632726     -1.293253
  H      -3.011743      7.992948      0.312093
  H      -3.010592      6.875191      2.520504
  H      -2.486209     -1.303214      5.265923
  H      -0.977176     -1.982840      4.645374
  H      -2.725423     -2.592968      3.127557
  H      -1.627504     -1.434327      2.313119
  H      -8.430858     -0.101849      1.944992
  H      -7.080229      2.698478     -1.466888
  H      -4.931315      3.835831     -2.029937
  H      -2.937199      3.559088     -0.576722
  H      -3.032918      2.098746      1.428887
  H      -4.692624     -0.117232      5.939639
  H      -3.840591     -1.113298      7.136087
  H      -5.791580     -0.359351      8.201474
  H      -4.504030      0.679785      8.895048
  H      -7.371115      5.858206      7.682597
  H     -10.442319      5.490146      4.320436
  H     -11.284505      3.617920      2.886010
  H     -10.369512      1.324012      3.177205
  H      -8.634212      0.860625      4.878274
  N      -1.524273      2.803776      3.752443
  H      -1.360066      3.607084      3.137193
97
Coordinates from ORCA-job orca E -6651.610771322250
  N      -2.225551      3.421268      6.238677
  Mo     -2.120033      1.765504      5.064380
  N      -2.910515      0.709854      6.660797
  C      -1.909519      0.444884      7.693664
  C      -0.783993      1.470679      7.699833
  N      -0.293848      1.774701      6.314033
  C       0.227766      3.170673      6.233398
  C      -0.967113      4.160258      6.309871
  C       0.695735      0.750648      5.844823
  C       0.285269      0.282015      4.441278
  N      -1.148146      0.113115      4.462293
  H      -0.901138      4.876703      5.474856
  H      -0.921040      4.740799      7.245388
  H       0.745532      3.258961      5.271202
  H       0.958298      3.339071      7.041070
  H       0.817754     -0.647189      4.179536
  H       0.557316      1.056690      3.701669
  H       0.650270     -0.098610      6.539490
  H       1.711108      1.172097      5.877880
  H      -2.343762      0.433249      8.710900
  H      -1.496073     -0.573543      7.530970
  H      -1.142614      2.410200      8.130730
  H       0.061552      1.116930      8.310683
  C      -3.190434      3.775940      7.256529
  C      -3.846187      5.126223      6.939013
  O      -4.640667      5.023895      5.739483
  C      -4.070256      5.396300      4.578683
  O      -2.955408      5.881268      4.471159
  C      -5.023195      5.166720      3.425572
  N      -6.001764      4.297121      3.641827
  C      -6.906410      4.117644      2.649169
  N      -6.953230      4.749717      1.491936
  C      -5.943462      5.628433      1.238833
  C      -5.938180      6.308667     -0.004229
  C      -4.908802      7.168624     -0.315129
  C      -3.855829      7.386824      0.605944
  C      -3.842058      6.759098      1.833879
  C      -4.887735      5.863693      2.185880
  C      -1.727979     -1.207571      4.477569
  C      -2.347589     -1.578949      3.142594
  O      -3.533686     -0.827534      2.656487
  C      -4.101355      0.274952      3.054864
  O      -3.810059      1.027233      4.001580
  C      -5.285404      0.615421      2.185274
  N      -6.418552      0.011221      2.487687
  C      -7.476735      0.308325      1.677799
  N      -7.470901      1.079811      0.610191
  C      -6.293751      1.697042      0.296827
  C      -6.215370      2.532976     -0.842585
  C      -5.032392      3.174120     -1.142802
  C      -3.888068      3.021972     -0.321109
  C      -3.927120      2.207332      0.789900
  C      -5.126836      1.522791      1.108190
  C      -4.120138     -0.066853      6.865567
  C      -5.051623      0.421541      7.977007
  O      -5.734849      1.639926      7.602086
  C      -6.884918      1.473980      6.905507
  O      -7.326181      0.385597      6.581228
  C      -7.535835      2.799137      6.592548
  N      -7.138583      3.831255      7.323229
  C      -7.717287      5.029630      7.066991
  N      -8.639496      5.294610      6.163038
  C      -9.064960      4.245051      5.404258
  C     -10.050762      4.484598      4.414735
  C     -10.500602      3.450445      3.623986
  C      -9.977213      2.145945      3.788494
  C      -9.013520      1.878489      4.739764
  C      -8.535650      2.920063      5.578828
  H      -2.737004      3.872868      8.264917
  H      -3.979579      3.019009      7.300076
  H      -3.108104      5.931723      6.828289
  H      -4.559533      5.369301      7.736767
  H      -7.685789      3.376139      2.843753
  H      -6.761664      6.116257     -0.692403
  H      -4.901039      7.688235     -1.274713
  H      -3.048572      8.072236      0.342843
  H      -3.037154      6.936868      2.542785
  H      -2.475296     -1.309232      5.279076
  H      -0.966183     -1.990249      4.658883
  H      -2.714599     -2.614274      3.150822
  H      -1.626204     -1.455243      2.324271
  H      -8.421637     -0.167883      1.950185
  H      -7.111123      2.664541     -1.449448
  H      -4.975485      3.823801     -2.017037
  H      -2.972525      3.558634     -0.573129
  H      -3.045947      2.091726      1.426434
  H      -4.701059     -0.109380      5.934788
  H      -3.850520     -1.111474      7.126811
  H      -5.793779     -0.356160      8.201073
  H      -4.502631      0.680074      8.891620
  H      -7.373734      5.864350      7.685406
  H     -10.427316      5.502299      4.307453
  H     -11.258460      3.634320      2.861087
  H     -10.340991      1.340194      3.149087
  H      -8.615530      0.874019      4.858548
  N      -1.510531      2.796542      3.750557
  H      -1.343977      3.600967      3.137264
97
Coordinates from ORCA-job orca E -6651.611009514191
  N      -2.210448      3.417321      6.234766
  Mo     -2.105238      1.759410      5.062976
  N      -2.909080      0.711320      6.658185
  C      -1.913315      0.444720      7.695950
  C      -0.782150      1.464424      7.704286
  N      -0.284882      1.763220      6.319937
  C       0.242865      3.157108      6.239782
  C      -0.948814      4.151580      6.307380
  C       0.702006      0.733946      5.856225
  C       0.294733      0.264289      4.452008
  N      -1.139894      0.101422      4.467171
  H      -0.877237      4.863524      5.469048
  H      -0.903562      4.736561      7.240073
  H       0.766754      3.242192      5.280642
  H       0.968799      3.323668      7.051935
  H       0.824232     -0.667702      4.194149
  H       0.572735      1.036245      3.711917
  H       0.650522     -0.113523      6.552702
  H       1.719087      1.151047      5.891833
  H      -2.351704      0.438050      8.711468
  H      -1.504273     -0.576313      7.538076
  H      -1.136772      2.406789      8.132245
  H       0.058841      1.106986      8.319325
  C      -3.173678      3.776283      7.253129
  C      -3.820996      5.131459      6.939157
  O      -4.621353      5.035359      5.743038
  C      -4.054375      5.404352      4.579763
  O      -2.938953      5.886632      4.465876
  C      -5.014923      5.180449      3.432582
  N      -5.978451      4.293205      3.643768
  C      -6.886197      4.113077      2.653512
  N      -6.947041      4.756075      1.503256
  C      -5.952037      5.653280      1.255553
  C      -5.960177      6.345036      0.018933
  C      -4.946255      7.225972     -0.284684
  C      -3.896448      7.454788      0.637488
  C      -3.869395      6.814426      1.858651
  C      -4.897877      5.896205      2.201998
  C      -1.723839     -1.217704      4.490386
  C      -2.347846     -1.593383      3.158760
  O      -3.540250     -0.848687      2.678451
  C      -4.098420      0.263664      3.062251
  O      -3.793984      1.033259      3.991314
  C      -5.289668      0.594725      2.198803
  N      -6.415251     -0.022998      2.502686
  C      -7.479940      0.266276      1.699131
  N      -7.486821      1.041794      0.634316
  C      -6.317380      1.671562      0.317894
  C      -6.253059      2.511201     -0.819819
  C      -5.077676      3.163420     -1.125437
  C      -3.927729      3.019531     -0.310159
  C      -3.953250      2.202793      0.799695
  C      -5.144959      1.507042      1.123769
  C      -4.122758     -0.059604      6.860253
  C      -5.056358      0.433985      7.967679
  O      -5.737904      1.651118      7.585519
  C      -6.883866      1.482501      6.882996
  O      -7.327855      0.392359      6.568178
  C      -7.530916      2.806526      6.558269
  N      -7.129179      3.844086      7.278586
  C      -7.701850      5.042562      7.009715
  N      -8.622685      5.302429      6.102826
  C      -9.052645      4.247253      5.354379
  C     -10.036207      4.481416      4.361309
  C     -10.488881      3.441859      3.579370
  C      -9.970751      2.136895      3.756431
  C      -9.009887      1.874419      4.711930
  C      -8.529037      2.921745      5.542075
  H      -2.720896      3.866614      8.262277
  H      -3.968279      3.024783      7.293417
  H      -3.078356      5.932520      6.826222
  H      -4.529660      5.378965      7.739876
  H      -7.653239      3.357826      2.844061
  H      -6.781372      6.145443     -0.670060
  H      -4.948710      7.754525     -1.239405
  H      -3.102217      8.157355      0.380152
  H      -3.065659      6.997636      2.567603
  H      -2.470177     -1.313740      5.293694
  H      -0.963592     -2.001309      4.673667
  H      -2.710653     -2.630107      3.171475
  H      -1.630690     -1.468921      2.336808
  H      -8.417957     -0.223534      1.971721
  H      -7.153188      2.635228     -1.421809
  H      -5.031390      3.815755     -1.998324
  H      -3.017994      3.564209     -0.566036
  H      -3.066408      2.093511      1.429409
  H      -4.700771     -0.101460      5.927604
  H      -3.858524     -1.105116      7.123720
  H      -5.799418     -0.342124      8.194144
  H      -4.509061      0.696911      8.882004
  H      -7.352688      5.882503      7.617877
  H     -10.407992      5.499719      4.243589
  H     -11.244479      3.621926      2.813326
  H     -10.335754      1.326783      3.123258
  H      -8.615670      0.869606      4.840345
  N      -1.485385      2.787866      3.752810
  H      -1.313759      3.593595      3.142683
97
Coordinates from ORCA-job orca E -6651.611224112811
  N      -2.199394      3.413984      6.227061
  Mo     -2.094356      1.752729      5.059722
  N      -2.908675      0.711681      6.654309
  C      -1.917671      0.444762      7.696777
  C      -0.782789      1.460316      7.706994
  N      -0.279145      1.753728      6.324016
  C       0.253474      3.146041      6.242928
  C      -0.935534      4.144329      6.302867
  C       0.706052      0.720284      5.866467
  C       0.302911      0.249308      4.461586
  N      -1.132501      0.090225      4.471137
  H      -0.858451      4.853280      5.462415
  H      -0.892204      4.732059      7.233866
  H       0.782278      3.227662      5.286264
  H       0.975618      3.311669      7.058633
  H       0.830938     -0.684545      4.207438
  H       0.585586      1.019002      3.721082
  H       0.648648     -0.125482      6.564625
  H       1.724491      1.133746      5.905634
  H      -2.360371      0.442032      8.710389
  H      -1.511192     -0.578080      7.543413
  H      -1.135283      2.405084      8.131250
  H       0.054344      1.101197      8.326386
  C      -3.162802      3.776582      7.244311
  C      -3.800051      5.137410      6.933604
  O      -4.603505      5.050617      5.738900
  C      -4.036719      5.418196      4.575377
  O      -2.916744      5.889094      4.457930
  C      -4.999409      5.196869      3.430101
  N      -5.950119      4.294612      3.634386
  C      -6.857431      4.113150      2.643537
  N      -6.928588      4.766490      1.500017
  C      -5.946764      5.680344      1.260078
  C      -5.965277      6.383864      0.030320
  C      -4.965833      7.284660     -0.263315
  C      -3.920599      7.521692      0.662038
  C      -3.882980      6.868134      1.875927
  C      -4.895904      5.929220      2.208300
  C      -1.718155     -1.228378      4.501730
  C      -2.345300     -1.608665      3.172911
  O      -3.546230     -0.873390      2.699748
  C      -4.096514      0.247451      3.069178
  O      -3.780331      1.033671      3.980515
  C      -5.295962      0.567249      2.212627
  N      -6.412153     -0.067344      2.516720
  C      -7.483910      0.213626      1.720035
  N      -7.506579      0.998970      0.662468
  C      -6.346280      1.644712      0.344387
  C      -6.298885      2.495156     -0.786181
  C      -5.133101      3.163721     -1.093250
  C      -3.976877      3.026106     -0.285917
  C      -3.986292      2.200199      0.817470
  C      -5.167622      1.487866      1.142750
  C      -4.125629     -0.054299      6.855472
  C      -5.059241      0.444673      7.960505
  O      -5.740470      1.660136      7.572220
  C      -6.886253      1.488063      6.870511
  O      -7.333185      0.396295      6.565553
  C      -7.530259      2.810817      6.534798
  N      -7.129115      3.852788      7.248994
  C      -7.697769      5.050519      6.968304
  N      -8.614766      5.305271      6.056060
  C      -9.043747      4.245411      5.313594
  C     -10.021993      4.473906      4.313990
  C     -10.472287      3.429381      3.537322
  C      -9.957373      2.124887      3.726515
  C      -9.002352      1.867562      4.689278
  C      -8.523793      2.920316      5.513703
  H      -2.712512      3.859694      8.255040
  H      -3.963455      3.030949      7.279555
  H      -3.051697      5.933238      6.820738
  H      -4.505681      5.389182      7.735705
  H      -7.614633      3.346721      2.828351
  H      -6.782924      6.178168     -0.661222
  H      -4.976655      7.823133     -1.212403
  H      -3.138064      8.239973      0.412483
  H      -3.080745      7.054719      2.585889
  H      -2.463480     -1.320476      5.306377
  H      -0.958168     -2.011633      4.687002
  H      -2.701176     -2.647686      3.188241
  H      -1.632527     -1.479971      2.347828
  H      -8.415450     -0.287497      1.995177
  H      -7.204020      2.613281     -1.381703
  H      -5.099800      3.825051     -1.959969
  H      -3.074821      3.583283     -0.542105
  H      -3.093748      2.096293      1.439836
  H      -4.701954     -0.095881      5.921782
  H      -3.865690     -1.100572      7.120687
  H      -5.802610     -0.329794      8.191382
  H      -4.511372      0.712492      8.873038
  H      -7.349794      5.894191      7.572032
  H     -10.391170      5.491977      4.186502
  H     -11.223169      3.605341      2.765717
  H     -10.319464      1.311120      3.096383
  H      -8.610253      0.862981      4.827015
  N      -1.465516      2.777657      3.751443
  H      -1.290819      3.583337      3.142182
97
Coordinates from ORCA-job orca E -6651.611427251001
  N      -2.191970      3.409286      6.220368
  Mo     -2.085253      1.745395      5.056781
  N      -2.908705      0.710147      6.650278
  C      -1.921966      0.442256      7.696740
  C      -0.784317      1.454661      7.709620
  N      -0.274986      1.744794      6.328262
  C       0.260783      3.136240      6.247435
  C      -0.926774      4.137153      6.299603
  C       0.709747      0.708696      5.876227
  C       0.311087      0.236554      4.470665
  N      -1.124867      0.079622      4.474784
  H      -0.844781      4.843108      5.457057
  H      -0.886015      4.727806      7.228808
  H       0.794818      3.215514      5.293556
  H       0.978637      3.301412      7.067000
  H       0.838689     -0.698382      4.219639
  H       0.597338      1.004689      3.730087
  H       0.647502     -0.135810      6.575521
  H       1.729006      1.119775      5.919067
  H      -2.368548      0.442097      8.708577
  H      -1.517477     -0.581910      7.546608
  H      -1.135462      2.400982      8.131314
  H       0.049517      1.094078      8.332629
  C      -3.156800      3.773621      7.236074
  C      -3.786804      5.138107      6.927772
  O      -4.591989      5.056736      5.733728
  C      -4.025541      5.421023      4.569282
  O      -2.903744      5.886691      4.448373
  C      -4.992710      5.205782      3.426899
  N      -5.927926      4.285470      3.620880
  C      -6.835000      4.104444      2.629200
  N      -6.919159      4.772579      1.495413
  C      -5.953278      5.706326      1.266730
  C      -5.984571      6.426371      0.046927
  C      -5.002618      7.350752     -0.232798
  C      -3.962681      7.595167      0.696684
  C      -3.911809      6.923347      1.900069
  C      -4.905851      5.959724      2.217236
  C      -1.710633     -1.239080      4.512537
  C      -2.341688     -1.624475      3.187073
  O      -3.551295     -0.898996      2.721733
  C      -4.093897      0.230299      3.075943
  O      -3.767803      1.032672      3.969288
  C      -5.299649      0.540098      2.224511
  N      -6.408845     -0.105711      2.530985
  C      -7.486381      0.168359      1.740145
  N      -7.520799      0.956611      0.684919
  C      -6.366951      1.611489      0.362016
  C      -6.331486      2.462793     -0.768342
  C      -5.172253      3.140172     -1.080775
  C      -4.011791      3.011522     -0.278213
  C      -4.009812      2.185408      0.825198
  C      -5.183645      1.463193      1.155250
  C      -4.129552     -0.049690      6.851017
  C      -5.061165      0.454473      7.955329
  O      -5.739563      1.670503      7.563613
  C      -6.885328      1.498479      6.862104
  O      -7.335406      0.406649      6.562061
  C      -7.524759      2.821642      6.519033
  N      -7.126473      3.864969      7.232890
  C      -7.690889      5.062897      6.944231
  N      -8.600664      5.316530      6.024435
  C      -9.026187      4.255226      5.281995
  C      -9.995336      4.482377      4.273296
  C     -10.440482      3.436206      3.495801
  C      -9.929918      2.131348      3.693623
  C      -8.984509      1.875004      4.666125
  C      -8.510940      2.929702      5.490878
  H      -2.709652      3.851135      8.248610
  H      -3.961768      3.032169      7.266408
  H      -3.034583      5.930295      6.814576
  H      -4.490422      5.393024      7.730617
  H      -7.580176      3.324322      2.805040
  H      -6.797960      6.215109     -0.648020
  H      -5.023797      7.902887     -1.173811
  H      -3.194648      8.332601      0.458304
  H      -3.111759      7.113075      2.611878
  H      -2.454203     -1.327985      5.319066
  H      -0.949910     -2.021145      4.699125
  H      -2.690356     -2.665804      3.204896
  H      -1.633908     -1.490982      2.358496
  H      -8.412964     -0.340073      2.018759
  H      -7.240223      2.573427     -1.359790
  H      -5.147986      3.802699     -1.946908
  H      -3.115080      3.575753     -0.537780
  H      -3.113129      2.088244      1.442311
  H      -4.705292     -0.088717      5.916908
  H      -3.875080     -1.097414      7.116159
  H      -5.806332     -0.317230      8.189419
  H      -4.511605      0.724100      8.866300
  H      -7.346787      5.907524      7.548805
  H     -10.361408      5.500698      4.139096
  H     -11.183811      3.611321      2.716737
  H     -10.287060      1.316676      3.061871
  H      -8.595826      0.870034      4.810837
  N      -1.448622      2.767816      3.750578
  H      -1.272821      3.573358      3.141485
97
Coordinates from ORCA-job orca E -6651.611621542970
  N      -2.181543      3.404346      6.213480
  Mo     -2.074365      1.737638      5.053748
  N      -2.907907      0.708058      6.645268
  C      -1.926540      0.439137      7.696762
  C      -0.785934      1.448341      7.713389
  N      -0.269666      1.734431      6.334048
  C       0.270272      3.124410      6.252496
  C      -0.914822      4.128791      6.297831
  C       0.714290      0.694981      5.888626
  C       0.321511      0.222911      4.481590
  N      -1.114900      0.068299      4.479250
  H      -0.826640      4.833282      5.454642
  H      -0.876667      4.720387      7.226503
  H       0.808539      3.200051      5.300720
  H       0.985043      3.289065      7.074858
  H       0.848803     -0.712863      4.233149
  H       0.612011      0.990240      3.741895
  H       0.645197     -0.148655      6.588351
  H       1.734705      1.102611      5.937212
  H      -2.378181      0.441367      8.706300
  H      -1.524054     -0.586331      7.549999
  H      -1.136308      2.396364      8.131845
  H       0.044014      1.086641      8.340890
  C      -3.148462      3.770680      7.226668
  C      -3.769918      5.139208      6.919732
  O      -4.576620      5.063795      5.726110
  C      -4.009800      5.422026      4.560087
  O      -2.884440      5.877608      4.434591
  C      -4.982457      5.212678      3.421300
  N      -5.904784      4.278376      3.608296
  C      -6.814847      4.099673      2.618728
  N      -6.912798      4.780777      1.494032
  C      -5.960153      5.729856      1.272772
  C      -6.006054      6.465441      0.062817
  C      -5.040148      7.409856     -0.206154
  C      -4.002250      7.659108      0.724321
  C      -3.936328      6.970531      1.917525
  C      -4.912902      5.985747      2.222761
  C      -1.700762     -1.250370      4.522896
  C      -2.334055     -1.639721      3.199741
  O      -3.553315     -0.925240      2.742699
  C      -4.089102      0.211884      3.081984
  O      -3.752423      1.029001      3.957838
  C      -5.301765      0.510703      2.236258
  N      -6.400814     -0.153858      2.539532
  C      -7.483928      0.111412      1.753539
  N      -7.531042      0.904494      0.702386
  C      -6.387061      1.577601      0.381342
  C      -6.365546      2.436105     -0.743829
  C      -5.217154      3.133258     -1.052790
  C      -4.054774      3.018193     -0.251216
  C      -4.039277      2.185492      0.847248
  C      -5.201210      1.442728      1.173194
  C      -4.133071     -0.045480      6.844894
  C      -5.063964      0.467152      7.945956
  O      -5.738832      1.682985      7.547063
  C      -6.888363      1.510211      6.851999
  O      -7.345492      0.418257      6.563548
  C      -7.521391      2.833771      6.498568
  N      -7.121481      3.879795      7.207577
  C      -7.681062      5.077889      6.909866
  N      -8.584629      5.329657      5.983386
  C      -9.010847      4.265562      5.245182
  C      -9.972906      4.490253      4.229207
  C     -10.417169      3.440915      3.455358
  C      -9.913205      2.135287      3.664428
  C      -8.975478      1.881064      4.644887
  C      -8.502595      2.939268      5.465563
  H      -2.704844      3.843688      8.241202
  H      -3.957467      3.033639      7.252679
  H      -3.012555      5.926439      6.805968
  H      -4.471585      5.398567      7.722896
  H      -7.549572      3.308369      2.787697
  H      -6.818008      6.250850     -0.632867
  H      -5.073082      7.974828     -1.139165
  H      -3.248008      8.413418      0.494949
  H      -3.136799      7.163081      2.629298
  H      -2.443401     -1.336813      5.330775
  H      -0.939371     -2.031268      4.711122
  H      -2.674008     -2.683807      3.217594
  H      -1.630780     -1.498612      2.368580
  H      -8.402517     -0.413072      2.029288
  H      -7.276369      2.536328     -1.333850
  H      -5.203627      3.801691     -1.914639
  H      -3.167379      3.598630     -0.507087
  H      -3.140917      2.099164      1.463393
  H      -4.707025     -0.083856      5.909653
  H      -3.884541     -1.093936      7.112558
  H      -5.811582     -0.300852      8.184154
  H      -4.513809      0.740457      8.855440
  H      -7.335858      5.924829      7.510530
  H     -10.334157      5.509079      4.086147
  H     -11.154537      3.614179      2.670245
  H     -10.268495      1.318730      3.034083
  H      -8.592610      0.875357      4.799337
  N      -1.428485      2.755786      3.748682
  H      -1.250537      3.559865      3.138358
97
Coordinates from ORCA-job orca E -6651.611804239000
  N      -2.169486      3.401749      6.207463
  Mo     -2.064423      1.731981      5.051697
  N      -2.906453      0.707432      6.641279
  C      -1.929908      0.437384      7.697201
  C      -0.786801      1.443824      7.717221
  N      -0.264065      1.725691      6.339580
  C       0.280741      3.113686      6.256573
  C      -0.901064      4.122155      6.295484
  C       0.718420      0.682442      5.900303
  C       0.330414      0.210411      4.492147
  N      -1.106338      0.058684      4.484638
  H      -0.806837      4.824821      5.451415
  H      -0.864341      4.714999      7.223429
  H       0.822370      3.184979      5.306359
  H       0.993404      3.278079      7.080815
  H       0.856772     -0.726450      4.245953
  H       0.624969      0.976789      3.753086
  H       0.642615     -0.160294      6.600415
  H       1.740090      1.086340      5.953863
  H      -2.386018      0.441586      8.704669
  H      -1.529268     -0.589167      7.553215
  H      -1.136700      2.393472      8.132454
  H       0.039589      1.081351      8.348910
  C      -3.138210      3.771270      7.217728
  C      -3.753713      5.142189      6.910574
  O      -4.561629      5.070186      5.717420
  C      -3.995827      5.427370      4.550831
  O      -2.869683      5.879728      4.422203
  C      -4.970526      5.217227      3.414184
  N      -5.875260      4.264236      3.591829
  C      -6.786211      4.083972      2.603136
  N      -6.900179      4.778968      1.488375
  C      -5.964912      5.747736      1.277059
  C      -6.026916      6.499750      0.078021
  C      -5.079292      7.466154     -0.178665
  C      -4.044503      7.721958      0.753552
  C      -3.962572      7.016551      1.935864
  C      -4.919432      6.008799      2.227432
  C      -1.692947     -1.259560      4.534234
  C      -2.329551     -1.652723      3.213944
  O      -3.558064     -0.948807      2.765850
  C      -4.086687      0.196077      3.090651
  O      -3.739424      1.026798      3.949207
  C      -5.305375      0.484215      2.249993
  N      -6.394261     -0.198348      2.550179
  C      -7.481671      0.054857      1.766202
  N      -7.540058      0.849078      0.716623
  C      -6.406054      1.539749      0.397255
  C      -6.396226      2.398636     -0.727558
  C      -5.258982      3.115225     -1.033308
  C      -4.096729      3.019034     -0.229289
  C      -4.069327      2.184967      0.868036
  C      -5.219327      1.422536      1.190835
  C      -4.134770     -0.042549      6.837466
  C      -5.068636      0.473398      7.934516
  O      -5.740339      1.689517      7.530636
  C      -6.891399      1.518238      6.837450
  O      -7.352248      0.427289      6.551548
  C      -7.521084      2.843124      6.482729
  N      -7.124957      3.887144      7.196891
  C      -7.681443      5.086447      6.897617
  N      -8.576258      5.341494      5.963605
  C      -8.998000      4.279505      5.219735
  C      -9.950088      4.507645      4.195251
  C     -10.389379      3.460194      3.415974
  C      -9.890580      2.153104      3.628115
  C      -8.962407      1.895575      4.616706
  C      -8.494471      2.951898      5.442725
  H      -2.697223      3.842645      8.233705
  H      -3.949745      3.037314      7.241814
  H      -2.992796      5.925870      6.795780
  H      -4.453991      5.405129      7.713694
  H      -7.507289      3.278436      2.763687
  H      -6.836406      6.280615     -0.619098
  H      -5.124866      8.044030     -1.103202
  H      -3.305848      8.494494      0.534375
  H      -3.164817      7.213666      2.648608
  H      -2.434010     -1.343058      5.344149
  H      -0.931153     -2.039701      4.723555
  H      -2.661205     -2.699365      3.231618
  H      -1.631344     -1.503941      2.379826
  H      -8.393333     -0.481234      2.042258
  H      -7.307549      2.484515     -1.319209
  H      -5.254737      3.784644     -1.894509
  H      -3.219104      3.615415     -0.482214
  H      -3.171281      2.112971      1.486228
  H      -4.705482     -0.079904      5.900173
  H      -3.890106     -1.091492      7.106225
  H      -5.818206     -0.293000      8.171519
  H      -4.521250      0.747625      8.845380
  H      -7.340945      5.931396      7.503699
  H     -10.308172      5.527302      4.050207
  H     -11.119180      3.635970      2.624379
  H     -10.241952      1.338526      2.993035
  H      -8.584254      0.888625      4.774527
  N      -1.410531      2.745330      3.746424
  H      -1.231041      3.547277      3.133603
97
Coordinates from ORCA-job orca E -6651.611973558129
  N      -2.160074      3.396754      6.199933
  Mo     -2.053698      1.724152      5.048106
  N      -2.905569      0.704858      6.635664
  C      -1.934447      0.434862      7.696786
  C      -0.788801      1.438384      7.720276
  N      -0.259037      1.716151      6.344756
  C       0.289448      3.102414      6.260612
  C      -0.890125      4.114093      6.291289
  C       0.722926      0.669499      5.912686
  C       0.341189      0.197425      4.502940
  N      -1.095831      0.047385      4.488666
  H      -0.789749      4.813941      5.445575
  H      -0.855651      4.709531      7.217660
  H       0.835081      3.169688      5.312374
  H       0.999124      3.267604      7.087251
  H       0.867488     -0.740054      4.259091
  H       0.639796      0.963329      3.765094
  H       0.640087     -0.172377      6.613027
  H       1.745509      1.070287      5.971996
  H      -2.395477      0.442643      8.701993
  H      -1.536066     -0.593148      7.557144
  H      -1.138011      2.389641      8.132290
  H       0.033703      1.075019      8.356493
  C      -3.130804      3.769211      7.207297
  C      -3.738705      5.143255      6.899762
  O      -4.547290      5.075182      5.706509
  C      -3.980342      5.426102      4.538534
  O      -2.851595      5.870342      4.405959
  C      -4.961176      5.225161      3.405712
  N      -5.854508      4.260196      3.574347
  C      -6.770634      4.087187      2.588951
  N      -6.898349      4.797269      1.485479
  C      -5.973346      5.777632      1.282582
  C      -6.048130      6.545882      0.094734
  C      -5.112385      7.526620     -0.150946
  C      -4.077764      7.781765      0.781477
  C      -3.982657      7.059665      1.952690
  C      -4.926089      6.036018      2.231712
  C      -1.682260     -1.270903      4.544959
  C      -2.322759     -1.668507      3.227966
  O      -3.561235     -0.976585      2.789573
  C      -4.082321      0.176676      3.097614
  O      -3.724367      1.021946      3.937435
  C      -5.306514      0.455273      2.262362
  N      -6.385623     -0.245273      2.557019
  C      -7.476601     -0.002494      1.774758
  N      -7.545257      0.796017      0.728900
  C      -6.421407      1.505518      0.414827
  C      -6.422750      2.369421     -0.706237
  C      -5.297031      3.106442     -1.005562
  C      -4.135142      3.025078     -0.199756
  C      -4.096204      2.185907      0.893239
  C      -5.234266      1.403124      1.210194
  C      -4.137435     -0.039755      6.831231
  C      -5.071298      0.484877      7.924147
  O      -5.738053      1.701149      7.513060
  C      -6.892429      1.529876      6.825407
  O      -7.359446      0.439125      6.549159
  C      -7.516989      2.854672      6.462183
  N      -7.118760      3.901506      7.171011
  C      -7.670434      5.100915      6.862918
  N      -8.562015      5.353203      5.925029
  C      -8.985688      4.288046      5.186607
  C      -9.933750      4.512840      4.157697
  C     -10.374675      3.461774      3.384169
  C      -9.881991      2.154029      3.606752
  C      -8.957635      1.899935      4.599668
  C      -8.487876      2.960130      5.419683
  H      -2.693038      3.838050      8.224979
  H      -3.945321      3.038494      7.228708
  H      -2.973266      5.922417      6.784328
  H      -4.437447      5.411022      7.702688
  H      -7.484050      3.273738      2.742988
  H      -6.858100      6.328516     -0.602410
  H      -5.167634      8.116855     -1.067120
  H      -3.349797      8.566840      0.571364
  H      -3.184577      7.256280      2.665300
  H      -2.421113     -1.352093      5.357229
  H      -0.919238     -2.049576      4.734917
  H      -2.644825     -2.718025      3.246016
  H      -1.630538     -1.511682      2.390296
  H      -8.381855     -0.549953      2.050015
  H      -7.333903      2.443953     -1.299563
  H      -5.301992      3.780117     -1.863482
  H      -3.267203      3.637577     -0.447577
  H      -3.198962      2.125928      1.513453
  H      -4.706370     -0.077971      5.892901
  H      -3.897966     -1.088707      7.104165
  H      -5.824098     -0.277529      8.163778
  H      -4.524326      0.761762      8.834490
  H      -7.329717      5.948028      7.465821
  H     -10.287547      5.532805      4.004551
  H     -11.101557      3.634894      2.589313
  H     -10.234643      1.336702      2.975931
  H      -8.584540      0.892464      4.766469
  N      -1.391545      2.732274      3.742927
  H      -1.210403      3.531182      3.126775
97
Coordinates from ORCA-job orca E -6651.612125468198
  N      -2.148503      3.392852      6.192315
  Mo     -2.041553      1.716745      5.045219
  N      -2.903388      0.704023      6.631642
  C      -1.937561      0.435107      7.698074
  C      -0.789022      1.435316      7.723509
  N      -0.252389      1.707399      6.349550
  C       0.300316      3.091629      6.263404
  C      -0.876685      4.106733      6.285531
  C       0.728236      0.656462      5.924862
  C       0.351372      0.182555      4.514341
  N      -1.085998      0.035425      4.494431
  H      -0.770778      4.802860      5.437450
  H      -0.843827      4.705855      7.209607
  H       0.849884      3.154578      5.317135
  H       1.007069      3.257885      7.092315
  H       0.876598     -0.756435      4.274029
  H       0.654310      0.946562      3.776406
  H       0.638877     -0.183586      6.626588
  H       1.751841      1.053995      5.988118
  H      -2.403077      0.447993      8.701148
  H      -1.541789     -0.594673      7.564078
  H      -1.136857      2.388822      8.131351
  H       0.029532      1.071235      8.364448
  C      -3.120113      3.769205      7.197518
  C      -3.723679      5.145041      6.889713
  O      -4.534706      5.080381      5.697751
  C      -3.969563      5.432293      4.529260
  O      -2.839393      5.871747      4.393704
  C      -4.954149      5.236069      3.399149
  N      -5.835131      4.258178      3.558018
  C      -6.754644      4.089767      2.574601
  N      -6.895064      4.813660      1.481715
  C      -5.981855      5.807238      1.288651
  C      -6.069623      6.591629      0.112281
  C      -5.146912      7.587667     -0.121446
  C      -4.113030      7.842907      0.811807
  C      -4.005064      7.104586      1.971711
  C      -4.934448      6.064779      2.237611
  C      -1.674340     -1.282003      4.559011
  C      -2.319879     -1.684451      3.245950
  O      -3.566870     -1.002792      2.816220
  C      -4.079950      0.158432      3.107689
  O      -3.709403      1.017075      3.928698
  C      -5.310014      0.427784      2.278483
  N      -6.379352     -0.288753      2.570474
  C      -7.475731     -0.054380      1.793515
  N      -7.556119      0.746813      0.750616
  C      -6.441988      1.471760      0.437686
  C      -6.456297      2.338342     -0.681189
  C      -5.341532      3.092375     -0.978956
  C      -4.177955      3.025142     -0.174233
  C      -4.126062      2.183443      0.916193
  C      -5.252615      1.383495      1.231991
  C      -4.137715     -0.037181      6.824425
  C      -5.074858      0.491135      7.912672
  O      -5.737441      1.707711      7.496228
  C      -6.890184      1.537015      6.805667
  O      -7.358028      0.446384      6.530230
  C      -7.511975      2.861930      6.438358
  N      -7.116971      3.908968      7.148662
  C      -7.665642      5.108673      6.836300
  N      -8.550459      5.361200      5.892146
  C      -8.971351      4.295704      5.152625
  C      -9.912523      4.520696      4.117471
  C     -10.350689      3.469350      3.342865
  C      -9.862399      2.160815      3.570786
  C      -8.944868      1.906574      4.569913
  C      -8.477379      2.967212      5.390669
  H      -2.683955      3.836994      8.215980
  H      -3.936618      3.040511      7.218148
  H      -2.955808      5.921676      6.773271
  H      -4.420322      5.415664      7.693505
  H      -7.458042      3.266209      2.720758
  H      -6.879129      6.375007     -0.585672
  H      -5.212139      8.190122     -1.028976
  H      -3.395914      8.640314      0.611095
  H      -3.207198      7.300796      2.684713
  H      -2.410627     -1.359089      5.373984
  H      -0.911336     -2.060380      4.749896
  H      -2.634238     -2.736181      3.266225
  H      -1.633452     -1.522809      2.404400
  H      -8.372766     -0.615845      2.067226
  H      -7.368514      2.401188     -1.274394
  H      -5.356748      3.768093     -1.835170
  H      -3.319011      3.650580     -0.421097
  H      -3.227800      2.134472      1.535674
  H      -4.703527     -0.076170      5.884249
  H      -3.901535     -1.086092      7.100504
  H      -5.830028     -0.269557      8.150295
  H      -4.531353      0.768428      8.824994
  H      -7.326987      5.956151      7.439852
  H     -10.262991      5.541188      3.960219
  H     -11.071980      3.642696      2.542978
  H     -10.213151      1.343106      2.939443
  H      -8.574914      0.898620      4.740816
  N      -1.371526      2.718654      3.739481
  H      -1.186779      3.514595      3.120608
97
Coordinates from ORCA-job orca E -6651.612264552698
  N      -2.138290      3.388494      6.181482
  Mo     -2.028567      1.708022      5.041014
  N      -2.901214      0.701826      6.626221
  C      -1.941371      0.435771      7.698933
  C      -0.790314      1.432896      7.726423
  N      -0.246008      1.698833      6.354578
  C       0.310186      3.081388      6.266286
  C      -0.864820      4.099445      6.276905
  C       0.734041      0.643865      5.938780
  C       0.363628      0.167255      4.527555
  N      -1.073972      0.022281      4.500401
  H      -0.752473      4.790052      5.425184
  H      -0.834856      4.704054      7.197493
  H       0.865117      3.139799      5.322858
  H       1.012500      3.249709      7.098519
  H       0.888547     -0.773070      4.291838
  H       0.671260      0.929206      3.789563
  H       0.637713     -0.193957      6.642233
  H       1.758452      1.038523      6.006769
  H      -2.412261      0.455031      8.699363
  H      -1.547833     -0.595848      7.572480
  H      -1.137200      2.388719      8.129480
  H       0.023857      1.068676      8.372882
  C      -3.111262      3.769959      7.183561
  C      -3.709316      5.147541      6.873229
  O      -4.522936      5.085692      5.682649
  C      -3.959403      5.436162      4.512868
  O      -2.826430      5.866663      4.373019
  C      -4.950854      5.251974      3.386988
  N      -5.828177      4.269767      3.538394
  C      -6.754425      4.113681      2.558814
  N      -6.902964      4.851210      1.476450
  C      -5.992467      5.848706      1.290468
  C      -6.088011      6.648081      0.124909
  C      -5.170465      7.651127     -0.098903
  C      -4.134300      7.898952      0.833674
  C      -4.017731      7.144805      1.982520
  C      -4.941031      6.096947      2.237229
  C      -1.663137     -1.294561      4.572715
  C      -2.314380     -1.701444      3.263710
  O      -3.570923     -1.031729      2.844624
  C      -4.074939      0.138295      3.116905
  O      -3.692545      1.011169      3.917148
  C      -5.309867      0.399919      2.293747
  N      -6.371339     -0.329804      2.582290
  C      -7.470994     -0.103740      1.807943
  N      -7.560611      0.701327      0.768534
  C      -6.454504      1.439507      0.458214
  C      -6.478836      2.309176     -0.658266
  C      -5.373156      3.077289     -0.953724
  C      -4.208410      3.020149     -0.150023
  C      -4.146116      2.175255      0.937261
  C      -5.263420      1.361635      1.251648
  C      -4.137295     -0.036707      6.817745
  C      -5.077511      0.496237      7.901203
  O      -5.737186      1.712626      7.479886
  C      -6.888727      1.541752      6.787299
  O      -7.356985      0.451000      6.512812
  C      -7.510479      2.866149      6.418959
  N      -7.119256      3.912990      7.131537
  C      -7.669178      5.112127      6.819112
  N      -8.553016      5.363818      5.873826
  C      -8.970358      4.298333      5.132236
  C      -9.910915      4.522341      4.096300
  C     -10.345047      3.471159      3.319292
  C      -9.852923      2.163590      3.545054
  C      -8.935859      1.910453      4.544827
  C      -8.473135      2.970743      5.368664
  H      -2.677471      3.837431      8.203022
  H      -3.930069      3.043830      7.203359
  H      -2.938158      5.920558      6.754529
  H      -4.403486      5.423106      7.677515
  H      -7.455802      3.287660      2.699873
  H      -6.899891      6.438391     -0.572423
  H      -5.241975      8.265300     -0.998074
  H      -3.421916      8.702513      0.640860
  H      -3.217837      7.335429      2.694886
  H      -2.396304     -1.368695      5.390725
  H      -0.899304     -2.072057      4.763363
  H      -2.619328     -2.755818      3.285949
  H      -1.635013     -1.533458      2.417694
  H      -8.362235     -0.674696      2.081315
  H      -7.391317      2.363100     -1.251865
  H      -5.396856      3.755851     -1.807508
  H      -3.356701      3.656042     -0.395292
  H      -3.247698      2.135665      1.556754
  H      -4.700444     -0.078380      5.876099
  H      -3.903546     -1.085000      7.098455
  H      -5.834562     -0.262815      8.137978
  H      -4.536807      0.774780      8.814819
  H      -7.332957      5.959677      7.423913
  H     -10.263838      5.542160      3.940175
  H     -11.065854      3.643869      2.518826
  H     -10.200673      1.345820      2.912160
  H      -8.562963      0.903314      4.714374
  N      -1.350037      2.702617      3.734411
  H      -1.162003      3.494409      3.111285
97
Coordinates from ORCA-job orca E -6651.612391584822
  N      -2.128345      3.383822      6.171962
  Mo     -2.014726      1.699727      5.037390
  N      -2.896966      0.700088      6.621876
  C      -1.942907      0.438209      7.701012
  C      -0.789771      1.432942      7.729257
  N      -0.238518      1.692556      6.358926
  C       0.319864      3.074001      6.268013
  C      -0.854162      4.093811      6.268273
  C       0.741575      0.634278      5.951677
  C       0.377056      0.153755      4.540160
  N      -1.060650      0.010138      4.506506
  H      -0.737398      4.779320      5.413067
  H      -0.827003      4.703894      7.185325
  H       0.879451      3.128464      5.327110
  H       1.018106      3.245071      7.103086
  H       0.902029     -0.787802      4.309498
  H       0.688723      0.913252      3.801399
  H       0.639873     -0.201053      6.657311
  H       1.766380      1.027261      6.023169
  H      -2.418791      0.464778      8.698898
  H      -1.551289     -0.595204      7.583202
  H      -1.135867      2.391180      8.127151
  H       0.020566      1.069331      8.380911
  C      -3.102734      3.767046      7.172247
  C      -3.701241      5.143539      6.860808
  O      -4.516289      5.081081      5.671172
  C      -3.952692      5.432121      4.501607
  O      -2.817052      5.855212      4.361337
  C      -4.947293      5.260950      3.376699
  N      -5.819633      4.272157      3.514160
  C      -6.747760      4.128162      2.533900
  N      -6.902301      4.883420      1.464693
  C      -5.996891      5.888531      1.293476
  C      -6.099706      6.708625      0.142952
  C      -5.188349      7.720977     -0.064540
  C      -4.151163      7.957689      0.869889
  C      -4.027425      7.182877      2.004072
  C      -4.944239      6.125263      2.241496
  C      -1.650589     -1.306269      4.586309
  C      -2.308461     -1.717276      3.281739
  O      -3.574832     -1.059802      2.874287
  C      -4.070894      0.117622      3.129132
  O      -3.675357      1.003403      3.908681
  C      -5.312695      0.370622      2.314222
  N      -6.363203     -0.375459      2.601119
  C      -7.469864     -0.156730      1.835358
  N      -7.575170      0.655214      0.802900
  C      -6.479563      1.408237      0.491634
  C      -6.520562      2.282935     -0.620349
  C      -5.425861      3.065719     -0.918019
  C      -4.256236      3.018953     -0.120620
  C      -4.177799      2.169949      0.962420
  C      -5.283280      1.340863      1.278796
  C      -4.135115     -0.035336      6.810757
  C      -5.079886      0.503182      7.887518
  O      -5.735281      1.719292      7.458655
  C      -6.884920      1.548415      6.762833
  O      -7.353249      0.457508      6.488871
  C      -7.502553      2.872564      6.386528
  N      -7.109208      3.922209      7.093812
  C      -7.655723      5.121133      6.774709
  N      -8.538452      5.370096      5.827645
  C      -8.958142      4.301811      5.091530
  C      -9.898117      4.522892      4.054391
  C     -10.335053      3.468895      3.282889
  C      -9.845984      2.161318      3.515160
  C      -8.929482      1.911072      4.516229
  C      -8.464098      2.974209      5.334759
  H      -2.670190      3.835763      8.192113
  H      -3.921130      3.040307      7.192079
  H      -2.930412      5.916668      6.740556
  H      -4.394201      5.419904      7.665893
  H      -7.445950      3.297590      2.664149
  H      -6.912293      6.507802     -0.556191
  H      -5.265754      8.351110     -0.952100
  H      -3.444064      8.768917      0.690206
  H      -3.226929      7.365344      2.717976
  H      -2.379863     -1.378232      5.408035
  H      -0.885765     -2.083031      4.775474
  H      -2.603767     -2.774278      3.305658
  H      -1.636617     -1.542817      2.431014
  H      -8.353051     -0.739109      2.110787
  H      -7.436620      2.328209     -1.209368
  H      -5.462658      3.747992     -1.768353
  H      -3.413500      3.666055     -0.367504
  H      -3.276147      2.139347      1.577395
  H      -4.694260     -0.080127      5.866907
  H      -3.904605     -1.082874      7.097213
  H      -5.839277     -0.254011      8.122774
  H      -4.543651      0.783545      8.803199
  H      -7.318397      5.970946      7.375662
  H     -10.248216      5.542857      3.892966
  H     -11.055356      3.639349      2.481482
  H     -10.195776      1.341015      2.886719
  H      -8.559079      0.903883      4.690758
  N      -1.328860      2.687632      3.730011
  H      -1.136183      3.475425      3.103217
97
Coordinates from ORCA-job orca E -6651.612510051246
  N      -2.118576      3.377670      6.160185
  Mo     -2.000485      1.688634      5.034149
  N      -2.893340      0.695938      6.617618
  C      -1.945976      0.438450      7.703802
  C      -0.790616      1.430637      7.733574
  N      -0.231629      1.683876      6.365318
  C       0.329122      3.064253      6.272186
  C      -0.843612      4.086026      6.258988
  C       0.748998      0.622504      5.967753
  C       0.391604      0.137399      4.556090
  N      -1.046107     -0.005165      4.515026
  H      -0.720627      4.764733      5.399292
  H      -0.820658      4.702978      7.171520
  H       0.895387      3.114087      5.335033
  H       1.021551      3.238239      7.111465
  H       0.917100     -0.805311      4.331453
  H       0.707759      0.894173      3.816447
  H       0.641466     -0.210023      6.675849
  H       1.774098      1.013923      6.043648
  H      -2.427820      0.472634      8.698590
  H      -1.556287     -0.596766      7.595431
  H      -1.136083      2.391242      8.126108
  H       0.015495      1.067717      8.390841
  C      -3.096606      3.766304      7.154973
  C      -3.691881      5.142581      6.837575
  O      -4.507641      5.080304      5.648041
  C      -3.945970      5.433576      4.478029
  O      -2.807400      5.847639      4.335018
  C      -4.946843      5.277777      3.356543
  N      -5.819907      4.288718      3.485891
  C      -6.753907      4.159554      2.508807
  N      -6.912857      4.929215      1.450748
  C      -6.007382      5.935826      1.288461
  C      -6.117079      6.773506      0.151331
  C      -5.207790      7.789871     -0.045405
  C      -4.165565      8.012817      0.886764
  C      -4.034653      7.220114      2.007704
  C      -4.949360      6.158320      2.233789
  C      -1.636309     -1.321134      4.601364
  C      -2.300902     -1.735514      3.300958
  O      -3.576717     -1.090008      2.905240
  C      -4.064429      0.094995      3.141118
  O      -3.657129      0.993294      3.899861
  C      -5.311420      0.340927      2.332412
  N      -6.351924     -0.421218      2.614205
  C      -7.463311     -0.209140      1.853931
  N      -7.581186      0.610497      0.828837
  C      -6.495389      1.378987      0.520955
  C      -6.549883      2.260433     -0.585114
  C      -5.465460      3.058158     -0.880533
  C      -4.293134      3.019555     -0.086825
  C      -4.201639      2.164680      0.990564
  C      -5.296147      1.320377      1.304846
  C      -4.133357     -0.036742      6.803981
  C      -5.081881      0.505801      7.875440
  O      -5.733667      1.722228      7.442291
  C      -6.880180      1.551346      6.741447
  O      -7.346597      0.460279      6.464816
  C      -7.499007      2.875142      6.365878
  N      -7.109297      3.924440      7.075704
  C      -7.658300      5.122598      6.758042
  N      -8.541437      5.370919      5.811095
  C      -8.957135      4.303046      5.072169
  C      -9.896924      4.523560      4.034705
  C     -10.328562      3.470231      3.259278
  C      -9.833977      2.164044      3.487659
  C      -8.918410      1.914274      4.489743
  C      -8.458708      2.976537      5.312446
  H      -2.667912      3.837924      8.176247
  H      -3.916047      3.040661      7.174361
  H      -2.919158      5.913516      6.715259
  H      -4.384260      5.423178      7.641731
  H      -7.452761      3.328599      2.631854
  H      -6.933462      6.583257     -0.546377
  H      -5.290969      8.433831     -0.922436
  H      -3.460277      8.827495      0.715857
  H      -3.230239      7.392683      2.719701
  H      -2.361432     -1.391824      5.427012
  H      -0.870119     -2.096992      4.788184
  H      -2.586756     -2.794995      3.326062
  H      -1.636420     -1.554369      2.445847
  H      -8.338160     -0.805987      2.125444
  H      -7.467786      2.298333     -1.171666
  H      -5.512974      3.745577     -1.726157
  H      -3.458550      3.677789     -0.331927
  H      -3.298325      2.141849      1.603086
  H      -4.689176     -0.083978      5.858361
  H      -3.905655     -1.083688      7.094948
  H      -5.843523     -0.249958      8.108145
  H      -4.549509      0.786348      8.793331
  H      -7.323802      5.972247      7.360807
  H     -10.250565      5.542695      3.875820
  H     -11.048407      3.640332      2.457382
  H     -10.178361      1.344408      2.855391
  H      -8.544350      0.907993      4.661734
  N      -1.306101      2.668217      3.725445
  H      -1.108190      3.450195      3.093171
97
Coordinates from ORCA-job orca E -6651.612612986783
  N      -2.111941      3.374959      6.153271
  Mo     -1.988323      1.684670      5.031294
  N      -2.889261      0.692801      6.611326
  C      -1.948399      0.438583      7.703744
  C      -0.792778      1.430362      7.737785
  N      -0.226411      1.681533      6.372534
  C       0.334838      3.062171      6.280807
  C      -0.837916      4.083992      6.256541
  C       0.756169      0.619776      5.981156
  C       0.405651      0.132087      4.568744
  N      -1.031916     -0.010836      4.521022
  H      -0.709788      4.757827      5.393752
  H      -0.820160      4.705377      7.166087
  H       0.908301      3.110421      5.347984
  H       1.020669      3.237515      7.125183
  H       0.932598     -0.810872      4.348681
  H       0.725322      0.887633      3.829317
  H       0.645389     -0.211457      6.690347
  H       1.780979      1.011137      6.061463
  H      -2.436666      0.476459      8.695220
  H      -1.558275     -0.597240      7.602231
  H      -1.139952      2.391666      8.127236
  H       0.009536      1.068340      8.400153
  C      -3.093270      3.763531      7.144937
  C      -3.688131      5.139136      6.825801
  O      -4.503900      5.077533      5.636456
  C      -3.942328      5.433769      4.467503
  O      -2.801305      5.841084      4.324799
  C      -4.946150      5.291530      3.347144
  N      -5.825988      4.307911      3.471222
  C      -6.761624      4.191680      2.493928
  N      -6.915234      4.969442      1.440793
  C      -6.003897      5.972099      1.285455
  C      -6.110054      6.820391      0.155865
  C      -5.196133      7.834432     -0.032303
  C      -4.152632      8.044440      0.901508
  C      -4.024789      7.240641      2.014896
  C      -4.944098      6.180987      2.231664
  C      -1.621173     -1.327105      4.606787
  C      -2.292098     -1.738913      3.308483
  O      -3.578900     -1.106392      2.928892
  C      -4.059887      0.084761      3.149040
  O      -3.640276      0.993398      3.888925
  C      -5.313517      0.320973      2.347982
  N      -6.342759     -0.456672      2.629429
  C      -7.458625     -0.258811      1.872618
  N      -7.590372      0.560786      0.849307
  C      -6.516002      1.344317      0.539913
  C      -6.585417      2.222903     -0.567406
  C      -5.512868      3.035068     -0.866805
  C      -4.337883      3.012477     -0.076537
  C      -4.232027      2.160758      1.002258
  C      -5.314015      1.302292      1.321413
  C      -4.130555     -0.038550      6.793689
  C      -5.083521      0.504606      7.861040
  O      -5.732861      1.721870      7.426283
  C      -6.877376      1.552749      6.721801
  O      -7.342779      0.462436      6.440635
  C      -7.496421      2.877300      6.349288
  N      -7.109613      3.924684      7.063514
  C      -7.662861      5.122416      6.751507
  N      -8.549717      5.371505      5.808198
  C      -8.961966      4.305727      5.064375
  C      -9.905882      4.526944      4.030798
  C     -10.332524      3.475885      3.249461
  C      -9.828475      2.171579      3.467627
  C      -8.909622      1.921056      4.466522
  C      -8.455997      2.980548      5.296008
  H      -2.667255      3.836513      8.167196
  H      -3.912209      3.037431      7.162517
  H      -2.914630      5.909155      6.702570
  H      -4.380441      5.420653      7.629708
  H      -7.466097      3.364678      2.611318
  H      -6.927874      6.640612     -0.542888
  H      -5.277204      8.486860     -0.903236
  H      -3.443938      8.857652      0.737856
  H      -3.219393      7.403621      2.728123
  H      -2.342185     -1.401564      5.436027
  H      -0.852914     -2.102297      4.787337
  H      -2.566046     -2.801550      3.329293
  H      -1.636012     -1.544985      2.449696
  H      -8.324807     -0.867307      2.145558
  H      -7.505415      2.246447     -1.151577
  H      -5.572167      3.720868     -1.712965
  H      -3.512687      3.681303     -0.324768
  H      -3.326785      2.152453      1.611981
  H      -4.683263     -0.086365      5.846336
  H      -3.904738     -1.085456      7.086269
  H      -5.846563     -0.251156      8.089225
  H      -4.555838      0.784097      8.781947
  H      -7.328871      5.971007      7.356048
  H     -10.266323      5.544833      3.879388
  H     -11.055625      3.646553      2.450616
  H     -10.167491      1.354120      2.829673
  H      -8.529081      0.916037      4.631511
  N      -1.284898      2.660916      3.724830
  H      -1.081137      3.440657      3.091586
97
Coordinates from ORCA-job orca E -6651.612709816933
  N      -2.103806      3.368858      6.141894
  Mo     -1.974925      1.674275      5.028568
  N      -2.885447      0.688696      6.607391
  C      -1.951128      0.438895      7.706343
  C      -0.794319      1.429499      7.742151
  N      -0.220565      1.675275      6.378995
  C       0.342074      3.055404      6.286139
  C      -0.830004      4.077968      6.246630
  C       0.763670      0.611687      5.997122
  C       0.420152      0.117935      4.585196
  N      -1.017188     -0.025131      4.530506
  H      -0.696665      4.743544      5.378276
  H      -0.817051      4.707814      7.150373
  H       0.924063      3.099424      5.358407
  H       1.020169      3.233743      7.136075
  H       0.948209     -0.826038      4.372229
  H       0.743804      0.870062      3.844030
  H       0.649147     -0.216493      6.709298
  H       1.788193      1.003092      6.080868
  H      -2.445021      0.483409      8.694762
  H      -1.561970     -0.598172      7.613793
  H      -1.141832      2.392700      8.126595
  H       0.004373      1.068852      8.409624
  C      -3.088771      3.760796      7.128903
  C      -3.681075      5.136313      6.805789
  O      -4.496225      5.075348      5.615684
  C      -3.936124      5.435831      4.447202
  O      -2.792186      5.834449      4.303247
  C      -4.945653      5.310671      3.329815
  N      -5.827499      4.328059      3.446010
  C      -6.767919      4.226221      2.471771
  N      -6.924307      5.017471      1.429213
  C      -6.012337      6.020758      1.282789
  C      -6.123666      6.884666      0.165615
  C      -5.210088      7.900605     -0.013267
  C      -4.161053      8.096127      0.917492
  C      -4.027562      7.276296      2.018449
  C      -4.946912      6.214916      2.225986
  C      -1.605764     -1.341276      4.622397
  C      -2.286770     -1.755506      3.329729
  O      -3.581795     -1.133051      2.963360
  C      -4.054329      0.065184      3.163387
  O      -3.624004      0.985798      3.881777
  C      -5.312509      0.293993      2.367473
  N      -6.330972     -0.499263      2.645953
  C      -7.452266     -0.309653      1.895534
  N      -7.599046      0.517815      0.880458
  C      -6.535493      1.316608      0.572430
  C      -6.621264      2.201907     -0.528373
  C      -5.559188      3.027086     -0.829253
  C      -4.378680      3.010217     -0.047357
  C      -4.257767      2.153858      1.026243
  C      -5.328974      1.282792      1.347877
  C      -4.127985     -0.041392      6.785414
  C      -5.085251      0.503853      7.847776
  O      -5.731460      1.721663      7.409773
  C      -6.870650      1.552846      6.696781
  O      -7.332024      0.462466      6.409162
  C      -7.489699      2.877451      6.324064
  N      -7.104162      3.924502      7.039533
  C      -7.659408      5.121750      6.729520
  N      -8.548688      5.370550      5.788336
  C      -8.958929      4.305435      5.042496
  C      -9.904527      4.526646      4.010439
  C     -10.326872      3.476763      3.225089
  C      -9.816810      2.173936      3.437759
  C      -8.897671      1.923138      4.436404
  C      -8.448637      2.981202      5.270162
  H      -2.666455      3.835552      8.152587
  H      -3.908334      3.035302      7.145304
  H      -2.906191      5.904851      6.681910
  H      -4.373787      5.420324      7.608556
  H      -7.473030      3.398681      2.580305
  H      -6.945439      6.715408     -0.531186
  H      -5.295604      8.565401     -0.874343
  H      -3.452398      8.910841      0.761422
  H      -3.217428      7.428633      2.728590
  H      -2.319687     -1.416656      5.457828
  H      -0.835020     -2.115331      4.796638
  H      -2.553001     -2.819973      3.351920
  H      -1.639142     -1.555951      2.465810
  H      -8.309472     -0.932065      2.165894
  H      -7.545374      2.218987     -1.106149
  H      -5.630992      3.717726     -1.670480
  H      -3.561160      3.687899     -0.297035
  H      -3.348231      2.151753      1.629176
  H      -4.676813     -0.090547      5.836083
  H      -3.904656     -1.088155      7.080660
  H      -5.850034     -0.251110      8.072788
  H      -4.561857      0.783326      8.771105
  H      -7.325992      5.970183      7.334580
  H     -10.269033      5.543650      3.862890
  H     -11.050850      3.647560      2.427061
  H     -10.150495      1.357902      2.795185
  H      -8.513997      0.918851      4.598014
  N      -1.263472      2.642772      3.721178
  H      -1.052758      3.414936      3.081167
97
Coordinates from ORCA-job orca E -6651.612812096316
  N      -2.103998      3.367095      6.135770
  Mo     -1.967562      1.672095      5.025398
  N      -2.882502      0.685199      6.601205
  C      -1.952348      0.436872      7.703754
  C      -0.797659      1.429682      7.744451
  N      -0.218892      1.677176      6.383954
  C       0.341550      3.058648      6.295065
  C      -0.832219      4.078928      6.245071
  C       0.769495      0.616086      6.005992
  C       0.431756      0.119641      4.593590
  N      -1.005092     -0.027004      4.534444
  H      -0.695451      4.740344      5.374181
  H      -0.825296      4.713016      7.145828
  H       0.931585      3.103468      5.372486
  H       1.011853      3.238048      7.150914
  H       0.962775     -0.823486      4.384232
  H       0.756295      0.871233      3.852293
  H       0.655559     -0.211635      6.718836
  H       1.792696      1.010349      6.092471
  H      -2.450511      0.480771      8.690032
  H      -1.560721     -0.599544      7.613699
  H      -1.148538      2.391970      8.128060
  H      -0.000921      1.070384      8.414989
  C      -3.093401      3.756779      7.119607
  C      -3.683256      5.133900      6.798703
  O      -4.495342      5.078475      5.606226
  C      -3.931776      5.444102      4.441145
  O      -2.785771      5.838433      4.301800
  C      -4.939718      5.331150      3.321158
  N      -5.826405      4.351984      3.429111
  C      -6.764227      4.260402      2.451543
  N      -6.913709      5.058838      1.413293
  C      -5.997295      6.059261      1.276045
  C      -6.101442      6.930729      0.164087
  C      -5.182983      7.943906     -0.005480
  C      -4.135835      8.128814      0.929637
  C      -4.009035      7.301072      2.025443
  C      -4.933644      6.242558      2.223455
  C      -1.589879     -1.344765      4.626765
  C      -2.279827     -1.757187      3.337914
  O      -3.585159     -1.146941      2.988989
  C      -4.053414      0.055761      3.173372
  O      -3.612892      0.986703      3.872385
  C      -5.318983      0.272674      2.386104
  N      -6.326582     -0.532365      2.671291
  C      -7.456258     -0.353789      1.931311
  N      -7.621185      0.474209      0.919342
  C      -6.568767      1.284341      0.602974
  C      -6.674144      2.168953     -0.496656
  C      -5.622524      3.003146     -0.809159
  C      -4.433577      2.995749     -0.040085
  C      -4.294501      2.141873      1.033373
  C      -5.354627      1.261889      1.367340
  C      -4.124849     -0.046302      6.774843
  C      -5.085584      0.495936      7.835617
  O      -5.730956      1.714781      7.398912
  C      -6.865299      1.547288      6.678019
  O      -7.323052      0.457392      6.382834
  C      -7.485638      2.872429      6.309249
  N      -7.105591      3.916813      7.031585
  C      -7.664214      5.113833      6.726718
  N      -8.553744      5.364348      5.786236
  C      -8.957617      4.302216      5.032705
  C      -9.902282      4.525563      4.000281
  C     -10.316197      3.479098      3.205880
  C      -9.798556      2.177871      3.409657
  C      -8.881017      1.924823      4.409211
  C      -8.441066      2.979105      5.252508
  H      -2.675594      3.828424      8.145356
  H      -3.913360      3.031668      7.130405
  H      -2.906851      5.901549      6.678889
  H      -4.377705      5.416483      7.600428
  H      -7.473137      3.435036      2.551350
  H      -6.922003      6.769639     -0.536083
  H      -5.263155      8.614665     -0.862428
  H      -3.423089      8.941341      0.781013
  H      -3.199508      7.444708      2.738173
  H      -2.296585     -1.426537      5.467910
  H      -0.814910     -2.116605      4.791502
  H      -2.535145     -2.824300      3.356268
  H      -1.641922     -1.545737      2.469567
  H      -8.304060     -0.986561      2.206877
  H      -7.604681      2.176497     -1.064286
  H      -5.709080      3.692986     -1.649622
  H      -3.623904      3.679432     -0.298841
  H      -3.377860      2.148254      1.625149
  H      -4.671537     -0.094181      5.824361
  H      -3.901706     -1.093692      7.068152
  H      -5.850690     -0.259963      8.056389
  H      -4.565514      0.773642      8.761317
  H      -7.334846      5.960207      7.336843
  H     -10.272539      5.541437      3.859437
  H     -11.039391      3.651642      2.407511
  H     -10.124593      1.365091      2.759078
  H      -8.492185      0.921521      4.564437
  N      -1.250090      2.640186      3.720963
  H      -1.034141      3.409877      3.079646
97
Coordinates from ORCA-job orca E -6651.612918433120
  N      -2.107164      3.366570      6.129390
  Mo     -1.962523      1.671433      5.021654
  N      -2.880388      0.682215      6.594398
  C      -1.953439      0.434388      7.699418
  C      -0.802560      1.431327      7.745714
  N      -0.219202      1.682101      6.387817
  C       0.338036      3.065318      6.304222
  C      -0.838007      4.082228      6.242954
  C       0.774618      0.624865      6.013349
  C       0.442544      0.125311      4.600695
  N      -0.993573     -0.026660      4.537882
  H      -0.698652      4.739349      5.369391
  H      -0.837642      4.721029      7.140315
  H       0.937489      3.111732      5.387813
  H       0.999252      3.245496      7.166925
  H       0.977378     -0.816502      4.395007
  H       0.766903      0.876432      3.858913
  H       0.663302     -0.202612      6.726915
  H       1.795899      1.023593      6.101818
  H      -2.455011      0.474819      8.684097
  H      -1.557575     -0.600470      7.609373
  H      -1.158509      2.391843      8.128997
  H      -0.007017      1.074294      8.418875
  C      -3.100269      3.751471      7.111932
  C      -3.685659      5.132580      6.799018
  O      -4.494123      5.087939      5.603717
  C      -3.926023      5.461578      4.443579
  O      -2.778722      5.854570      4.311175
  C      -4.930194      5.358545      3.319376
  N      -5.820832      4.382096      3.420077
  C      -6.753989      4.296967      2.438220
  N      -6.896358      5.099816      1.402130
  C      -5.976043      6.097223      1.272233
  C      -6.071673      6.971939      0.162076
  C      -5.148113      7.981452     -0.000889
  C      -4.104304      8.159341      0.939355
  C      -3.985925      7.328608      2.033817
  C      -4.915819      6.273640      2.225127
  C      -1.572572     -1.346836      4.630464
  C      -2.274209     -1.756776      3.346950
  O      -3.589146     -1.157519      3.016422
  C      -4.054661      0.048882      3.184746
  O      -3.605822      0.990760      3.863846
  C      -5.328037      0.251763      2.406456
  N      -6.325800     -0.560899      2.705789
  C      -7.466677     -0.391986      1.981275
  N      -7.653260      0.436178      0.972955
  C      -6.611271      1.253565      0.641158
  C      -6.739946      2.138110     -0.456169
  C      -5.696725      2.974930     -0.789042
  C      -4.493525      2.970389     -0.042432
  C      -4.333438      2.119901      1.030728
  C      -5.384787      1.237653      1.386000
  C      -4.121547     -0.052940      6.762201
  C      -5.086162      0.483868      7.822117
  O      -5.731486      1.703952      7.388126
  C      -6.857573      1.537894      6.654137
  O      -7.308109      0.448536      6.346016
  C      -7.480535      2.863514      6.291262
  N      -7.110204      3.903635      7.024825
  C      -7.674121      5.100116      6.727643
  N      -8.562245      5.353407      5.786640
  C      -8.955358      4.295968      5.020889
  C      -9.896816      4.522794      3.986348
  C     -10.297381      3.481704      3.178106
  C      -9.769682      2.182751      3.370010
  C      -8.856233      1.926042      4.372362
  C      -8.430085      2.974566      5.229770
  H      -2.686790      3.815230      8.139981
  H      -3.921501      3.027756      7.114731
  H      -2.906862      5.898892      6.686595
  H      -4.381815      5.411424      7.600484
  H      -7.465455      3.472839      2.529287
  H      -6.889972      6.815943     -0.541887
  H      -5.221386      8.654657     -0.856539
  H      -3.387241      8.969036      0.796119
  H      -3.178315      7.466605      2.749942
  H      -2.268660     -1.438390      5.479585
  H      -0.791576     -2.115432      4.781311
  H      -2.520028     -2.826058      3.361662
  H      -1.646940     -1.534250      2.473565
  H      -8.305142     -1.032480      2.266800
  H      -7.681257      2.141011     -1.005742
  H      -5.800565      3.664064     -1.628078
  H      -3.689616      3.654613     -0.317213
  H      -3.404855      2.129423      1.603351
  H      -4.666000     -0.098408      5.810550
  H      -3.897480     -1.101357      7.051209
  H      -5.851110     -0.273522      8.038333
  H      -4.569357      0.759467      8.750218
  H      -7.352072      5.943056      7.346359
  H     -10.274939      5.536977      3.854549
  H     -11.017800      3.657145      2.377855
  H     -10.084314      1.375068      2.707595
  H      -8.460329      0.924172      4.518776
  N      -1.239953      2.639772      3.720200
  H      -1.017110      3.404849      3.075694
97
Coordinates from ORCA-job orca E -6651.612997301002
  N      -2.106816      3.364693      6.124404
  Mo     -1.954331      1.669622      5.018347
  N      -2.878016      0.678374      6.586835
  C      -1.955859      0.431412      7.695968
  C      -0.806856      1.430140      7.748442
  N      -0.217452      1.682982      6.393818
  C       0.337907      3.067209      6.314314
  C      -0.839280      4.082406      6.243128
  C       0.780217      0.627863      6.023454
  C       0.455142      0.127751      4.609271
  N      -0.980436     -0.027631      4.540522
  H      -0.695559      4.736244      5.367907
  H      -0.844638      4.724442      7.138079
  H       0.944575      3.114534      5.402692
  H       0.992044      3.248517      7.182141
  H       0.992974     -0.812806      4.405739
  H       0.780855      0.879779      3.869006
  H       0.667683     -0.199950      6.736456
  H       1.800302      1.028667      6.116322
  H      -2.462333      0.470861      8.678152
  H      -1.557989     -0.602894      7.608021
  H      -1.166150      2.389698      8.130941
  H      -0.014037      1.074003      8.425280
  C      -3.104359      3.747188      7.103597
  C      -3.689129      5.128518      6.791635
  O      -4.494936      5.086664      5.594287
  C      -3.923327      5.463513      4.436882
  O      -2.774637      5.853687      4.308713
  C      -4.925120      5.369335      3.309753
  N      -5.818217      4.394073      3.401537
  C      -6.750145      4.319081      2.417566
  N      -6.888494      5.130416      1.387305
  C      -5.965600      6.126840      1.266937
  C      -6.057369      7.011696      0.164437
  C      -5.132096      8.021593      0.012814
  C      -4.090342      8.190095      0.957105
  C      -3.975348      7.348974      2.044008
  C      -4.906949      6.293330      2.223304
  C      -1.555726     -1.349420      4.632699
  C      -2.264719     -1.756771      3.352054
  O      -3.589712     -1.170511      3.040026
  C      -4.051681      0.039744      3.192438
  O      -3.592633      0.990703      3.852399
  C      -5.331797      0.231540      2.423065
  N      -6.317402     -0.595101      2.725052
  C      -7.463673     -0.440837      2.006540
  N      -7.665676      0.385177      0.999497
  C      -6.636462      1.216757      0.663971
  C      -6.782238      2.098000     -0.433735
  C      -5.752132      2.948522     -0.772431
  C      -4.544983      2.959820     -0.032233
  C      -4.368337      2.112988      1.041268
  C      -5.406348      1.217794      1.403639
  C      -4.119673     -0.057098      6.750188
  C      -5.087700      0.478067      7.807990
  O      -5.731025      1.699735      7.375301
  C      -6.856292      1.537047      6.639300
  O      -7.308525      0.449114      6.328709
  C      -7.476517      2.864439      6.278282
  N      -7.104312      3.902632      7.013641
  C      -7.665942      5.100717      6.718330
  N      -8.554055      5.357053      5.778140
  C      -8.948201      4.301908      5.009771
  C      -9.889136      4.532168      3.975511
  C     -10.289615      3.493656      3.163912
  C      -9.762008      2.194010      3.351631
  C      -8.849494      1.934088      4.353977
  C      -8.424206      2.979516      5.215498
  H      -2.695371      3.809316      8.133580
  H      -3.924804      3.022816      7.101701
  H      -2.909896      5.894814      6.682296
  H      -4.386852      5.406023      7.592195
  H      -7.464855      3.496912      2.501703
  H      -6.874545      6.863665     -0.542560
  H      -5.202520      8.702438     -0.837009
  H      -3.372220      9.000416      0.823008
  H      -3.169426      7.479826      2.763381
  H      -2.245725     -1.447447      5.486383
  H      -0.770917     -2.115683      4.774994
  H      -2.498854     -2.828650      3.361094
  H      -1.647356     -1.520907      2.475097
  H      -8.292334     -1.092568      2.295541
  H      -7.726052      2.086428     -0.979183
  H      -5.869243      3.635154     -1.611754
  H      -3.751182      3.653684     -0.312167
  H      -3.437121      2.135953      1.608972
  H      -4.661944     -0.101343      5.797280
  H      -3.896510     -1.105940      7.038217
  H      -5.853756     -0.279497      8.019725
  H      -4.574255      0.751194      8.738683
  H      -7.341974      5.942167      7.338055
  H     -10.266659      5.546926      3.846418
  H     -11.009630      3.671769      2.363873
  H     -10.075283      1.388778      2.685646
  H      -8.454209      0.931703      4.497941
  N      -1.224759      2.637503      3.720449
  H      -0.997144      3.400069      3.074656
97
Coordinates from ORCA-job orca E -6651.612985072076
  N      -2.125541      3.373454      6.127922
  Mo     -1.960115      1.684645      5.011393
  N      -2.885923      0.677308      6.567482
  C      -1.964131      0.417773      7.674274
  C      -0.826508      1.428044      7.747146
  N      -0.229341      1.699206      6.399150
  C       0.319497      3.085711      6.336424
  C      -0.860846      4.096037      6.255140
  C       0.779193      0.654353      6.028121
  C       0.465865      0.165490      4.607732
  N      -0.967616     -0.003673      4.530824
  H      -0.713467      4.751882      5.382496
  H      -0.873794      4.737682      7.150140
  H       0.938830      3.141088      5.433456
  H       0.962663      3.264689      7.212903
  H       1.012693     -0.768213      4.396671
  H       0.787726      0.928014      3.876739
  H       0.669960     -0.181037      6.732546
  H       1.795049      1.063433      6.130035
  H      -2.472479      0.432366      8.656153
  H      -1.555061     -0.610102      7.566099
  H      -1.200018      2.379367      8.136084
  H      -0.034832      1.074217      8.426411
  C      -3.123438      3.735789      7.114918
  C      -3.701999      5.126500      6.835043
  O      -4.504137      5.107468      5.634221
  C      -3.921426      5.494874      4.485386
  O      -2.780393      5.911160      4.375709
  C      -4.900620      5.372950      3.339991
  N      -5.781215      4.383968      3.428430
  C      -6.701243      4.288514      2.436991
  N      -6.841637      5.089514      1.397813
  C      -5.926489      6.092373      1.274912
  C      -6.013753      6.964087      0.161057
  C      -5.097460      7.982172      0.010459
  C      -4.072734      8.176738      0.967916
  C      -3.963661      7.352333      2.068390
  C      -4.883367      6.285037      2.244770
  C      -1.524520     -1.333266      4.612462
  C      -2.246925     -1.728271      3.336987
  O      -3.581197     -1.152145      3.048441
  C      -4.052308      0.057105      3.188329
  O      -3.599779      1.020206      3.834093
  C      -5.337550      0.226403      2.424213
  N      -6.314449     -0.601390      2.752318
  C      -7.467020     -0.474087      2.039505
  N      -7.685951      0.332010      1.019763
  C      -6.670552      1.170865      0.664505
  C      -6.838153      2.041298     -0.439106
  C      -5.818693      2.893463     -0.803187
  C      -4.597008      2.914646     -0.086131
  C      -4.399628      2.081769      0.993582
  C      -5.430453      1.190419      1.386789
  C      -4.126146     -0.065637      6.718930
  C      -5.094448      0.457763      7.782843
  O      -5.737720      1.685577      7.366588
  C      -6.867051      1.536037      6.633449
  O      -7.327771      0.453753      6.315834
  C      -7.476834      2.870697      6.281579
  N      -7.092281      3.901179      7.021612
  C      -7.639311      5.107727      6.731696
  N      -8.519266      5.379881      5.788590
  C      -8.923751      4.333500      5.013517
  C      -9.855194      4.581234      3.974772
  C     -10.267459      3.551536      3.158101
  C      -9.761083      2.242699      3.343611
  C      -8.858007      1.967338      4.349941
  C      -8.420420      3.002914      5.216897
  H      -2.718294      3.771641      8.148149
  H      -3.943997      3.012906      7.096267
  H      -2.920815      5.892946      6.744768
  H      -4.399257      5.389431      7.640578
  H      -7.412746      3.463237      2.527083
  H      -6.820045      6.798588     -0.554480
  H      -5.160722      8.650049     -0.850254
  H      -3.364167      8.995786      0.835357
  H      -3.176527      7.507577      2.803474
  H      -2.194299     -1.463635      5.478772
  H      -0.723915     -2.088864      4.722425
  H      -2.472370     -2.801920      3.333552
  H      -1.641825     -1.474238      2.456363
  H      -8.286268     -1.130182      2.348125
  H      -7.790286      2.018385     -0.970240
  H      -5.952955      3.570672     -1.647554
  H      -3.809631      3.605568     -0.389998
  H      -3.459283      2.111440      1.546419
  H      -4.669431     -0.097746      5.766155
  H      -3.900949     -1.117598      6.991519
  H      -5.861719     -0.300036      7.989747
  H      -4.578909      0.721180      8.715283
  H      -7.306490      5.941809      7.356626
  H     -10.215749      5.602151      3.845665
  H     -10.979588      3.743359      2.354110
  H     -10.082146      1.445404      2.672201
  H      -8.478633      0.959218      4.494170
  N      -1.223613      2.658858      3.722174
  H      -0.982418      3.405477      3.063444
97
Coordinates from ORCA-job orca E -6651.613149305453
  N      -2.108738      3.366183      6.116531
  Mo     -1.940141      1.672325      5.009666
  N      -2.877722      0.674038      6.565503
  C      -1.964116      0.421355      7.680604
  C      -0.822585      1.427105      7.752525
  N      -0.217725      1.688500      6.406434
  C       0.334548      3.074047      6.340069
  C      -0.843446      4.086486      6.246105
  C       0.788878      0.638616      6.044779
  C       0.480590      0.141848      4.625745
  N      -0.953342     -0.022230      4.542304
  H      -0.689848      4.734035      5.368187
  H      -0.860320      4.735490      7.135723
  H       0.959754      3.124538      5.441063
  H       0.971562      3.255745      7.220445
  H       1.025446     -0.794961      4.423581
  H       0.808795      0.898693      3.891677
  H       0.673162     -0.192025      6.753878
  H       1.805840      1.044377      6.149015
  H      -2.479429      0.447939      8.658497
  H      -1.558715     -0.609472      7.586420
  H      -1.193303      2.382591      8.134173
  H      -0.036063      1.073650      8.438027
  C      -3.111395      3.738876      7.095016
  C      -3.690157      5.126106      6.799566
  O      -4.493372      5.101411      5.599715
  C      -3.914665      5.483383      4.447323
  O      -2.765412      5.873974      4.327258
  C      -4.910636      5.394897      3.314260
  N      -5.803325      4.417404      3.396791
  C      -6.730928      4.346861      2.409567
  N      -6.865475      5.161937      1.381217
  C      -5.942354      6.158770      1.268880
  C      -6.028204      7.047786      0.169010
  C      -5.103418      8.059436      0.027494
  C      -4.068648      8.227087      0.979437
  C      -3.958876      7.382374      2.064185
  C      -4.889463      6.323652      2.232520
  C      -1.517410     -1.348953      4.631103
  C      -2.245816     -1.746188      3.358404
  O      -3.586304     -1.178616      3.083446
  C      -4.045616      0.037014      3.203792
  O      -3.574135      1.007116      3.826602
  C      -5.337575      0.204571      2.450095
  N      -6.305848     -0.635257      2.773438
  C      -7.464621     -0.506844      2.071173
  N      -7.696789      0.311128      1.063581
  C      -6.687760      1.158238      0.708075
  C      -6.867432      2.033557     -0.389740
  C      -5.855375      2.894491     -0.754557
  C      -4.631447      2.921109     -0.042170
  C      -4.423030      2.084051      1.032637
  C      -5.443684      1.180476      1.424017
  C      -4.119377     -0.065451      6.714277
  C      -5.093607      0.460794      7.770793
  O      -5.733670      1.687105      7.346316
  C      -6.855184      1.533519      6.602460
  O      -7.307019      0.449407      6.278210
  C      -7.470727      2.865457      6.249944
  N      -7.098887      3.896810      6.995146
  C      -7.657139      5.098682      6.708175
  N      -8.541180      5.364816      5.766992
  C      -8.935082      4.316903      4.988701
  C      -9.872315      4.557542      3.953433
  C     -10.273842      3.526229      3.133299
  C      -9.751321      2.223096      3.312803
  C      -8.842570      1.953966      4.315943
  C      -8.415500      2.991531      5.185774
  H      -2.709782      3.785745      8.128877
  H      -3.932637      3.015730      7.079761
  H      -2.908342      5.891226      6.702191
  H      -4.388146      5.396499      7.602163
  H      -7.447705      3.525448      2.488828
  H      -6.840778      6.901455     -0.543608
  H      -5.168120      8.742659     -0.820914
  H      -3.351546      9.039629      0.853395
  H      -3.159879      7.513496      2.791146
  H      -2.187646     -1.470286      5.498138
  H      -0.721219     -2.108373      4.744666
  H      -2.464049     -2.821306      3.355063
  H      -1.647769     -1.487102      2.474582
  H      -8.276974     -1.172232      2.376651
  H      -7.821488      2.005534     -0.916704
  H      -5.998743      3.575860     -1.594031
  H      -3.850871      3.620547     -0.344375
  H      -3.480752      2.120038      1.580997
  H      -4.657427     -0.101430      5.758771
  H      -3.896848     -1.116660      6.993214
  H      -5.861762     -0.297425      7.972628
  H      -4.585140      0.725631      8.706666
  H      -7.334049      5.933930      7.336665
  H     -10.246261      5.574373      3.830342
  H     -10.991041      3.712484      2.332544
  H     -10.064344      1.423939      2.639512
  H      -8.451298      0.949400      4.455274
  N      -1.193891      2.638782      3.720734
  H      -0.947726      3.385173      3.063237
97
Coordinates from ORCA-job orca E -6651.613231681342
  N      -2.103132      3.363090      6.109111
  Mo     -1.925826      1.667570      5.005994
  N      -2.874353      0.669804      6.556204
  C      -1.967774      0.418210      7.677474
  C      -0.827925      1.425071      7.757009
  N      -0.213365      1.685532      6.415418
  C       0.338787      3.071315      6.351975
  C      -0.838618      4.083505      6.244748
  C       0.795730      0.635425      6.061702
  C       0.497348      0.137311      4.641058
  N      -0.935972     -0.027876      4.547594
  H      -0.678413      4.726041      5.364336
  H      -0.861899      4.737291      7.130686
  H       0.972589      3.121056      5.458995
  H       0.967248      3.254658      7.238143
  H       1.044370     -0.799095      4.442974
  H       0.829546      0.894203      3.908884
  H       0.674558     -0.194514      6.770719
  H       1.811989      1.041151      6.172605
  H      -2.489935      0.444629      8.651626
  H      -1.560686     -0.612345      7.586920
  H      -1.202245      2.380710      8.134785
  H      -0.046378      1.073091      8.448973
  C      -3.110814      3.736643      7.082201
  C      -3.689377      5.123082      6.784398
  O      -4.490467      5.099955      5.583084
  C      -3.910617      5.484560      4.432214
  O      -2.759054      5.868389      4.312572
  C      -4.908735      5.408764      3.300532
  N      -5.802823      4.432163      3.374950
  C      -6.730349      4.371609      2.386658
  N      -6.862662      5.195099      1.364960
  C      -5.939994      6.193648      1.263100
  C      -6.026208      7.094339      0.172863
  C      -5.102852      8.108887      0.042969
  C      -4.068081      8.266904      0.996701
  C      -3.957322      7.409645      2.071393
  C      -4.887351      6.348716      2.228308
  C      -1.498852     -1.355258      4.637439
  C      -2.234510     -1.749626      3.367514
  O      -3.583180     -1.193851      3.112364
  C      -4.037425      0.025594      3.213206
  O      -3.554131      1.004723      3.812802
  C      -5.337166      0.184222      2.471307
  N      -6.294905     -0.665262      2.800940
  C      -7.460745     -0.546577      2.109412
  N      -7.709565      0.271207      1.105634
  C      -6.711137      1.127120      0.741753
  C      -6.909042      2.000358     -0.354617
  C      -5.908213      2.870098     -0.729277
  C      -4.678303      2.908157     -0.027876
  C      -4.452479      2.074075      1.045748
  C      -5.460817      1.160733      1.446913
  C      -4.116491     -0.069839      6.698155
  C      -5.096460      0.453770      7.750559
  O      -5.733401      1.681577      7.326037
  C      -6.852449      1.531291      6.577847
  O      -7.303658      0.448636      6.247926
  C      -7.466950      2.864948      6.229715
  N      -7.095878      3.893049      6.979695
  C      -7.653653      5.096157      6.697349
  N      -8.536448      5.366621      5.756177
  C      -8.930054      4.322045      4.973356
  C      -9.867126      4.567043      3.938915
  C     -10.268731      3.539169      3.114502
  C      -9.746170      2.235350      3.288604
  C      -8.837454      1.962024      4.290661
  C      -8.410578      2.995769      5.165038
  H      -2.714365      3.783971      8.117933
  H      -3.931729      3.013012      7.063241
  H      -2.907876      5.888859      6.689037
  H      -4.389393      5.393073      7.585465
  H      -7.446717      3.549354      2.457691
  H      -6.838188      6.955127     -0.541871
  H      -5.168818      8.801901     -0.797344
  H      -3.351647      9.081327      0.879507
  H      -3.157204      7.532015      2.798650
  H      -2.164436     -1.480354      5.507616
  H      -0.700875     -2.113598      4.744570
  H      -2.442540     -2.826654      3.358068
  H      -1.646280     -1.478033      2.480935
  H      -8.264077     -1.219540      2.421066
  H      -7.867105      1.962519     -0.873601
  H      -6.065553      3.549843     -1.567517
  H      -3.907070      3.614853     -0.337199
  H      -3.506517      2.120124      1.586315
  H      -4.650141     -0.104431      5.740283
  H      -3.895149     -1.121557      6.976566
  H      -5.865883     -0.305051      7.945137
  H      -4.593605      0.715090      8.690430
  H      -7.330767      5.928748      7.329462
  H     -10.241090      5.584392      3.820223
  H     -10.986093      3.728748      2.314670
  H     -10.059028      1.438503      2.612467
  H      -8.446563      0.956808      4.426264
  N      -1.169099      2.630413      3.721112
  H      -0.914897      3.370863      3.059952
97
Coordinates from ORCA-job orca E -6651.613330670744
  N      -2.100962      3.361949      6.105333
  Mo     -1.910988      1.666851      5.002209
  N      -2.872223      0.664671      6.542757
  C      -1.973143      0.410857      7.669977
  C      -0.837980      1.421437      7.762910
  N      -0.211208      1.685296      6.427959
  C       0.339324      3.071949      6.370919
  C      -0.838032      4.083026      6.251371
  C       0.802092      0.636907      6.082053
  C       0.517484      0.141085      4.658057
  N      -0.914667     -0.026825      4.550908
  H      -0.670333      4.723875      5.371119
  H      -0.869895      4.738463      7.135815
  H       0.982456      3.123315      5.484756
  H       0.958333      3.255842      7.263649
  H       1.068395     -0.793504      4.462279
  H       0.853827      0.900814      3.930747
  H       0.674203     -0.194338      6.788336
  H       1.816947      1.043197      6.203129
  H      -2.503250      0.430533      8.639833
  H      -1.561453     -0.617791      7.577948
  H      -1.219459      2.375334      8.137856
  H      -0.062359      1.071249      8.462482
  C      -3.115204      3.733084      7.072418
  C      -3.694842      5.118646      6.774823
  O      -4.491386      5.098498      5.570604
  C      -3.907878      5.486081      4.422650
  O      -2.754953      5.866856      4.306592
  C      -4.904299      5.417393      3.289461
  N      -5.796984      4.439215      3.355478
  C      -6.720845      4.382995      2.363115
  N      -6.850884      5.212197      1.346111
  C      -5.931810      6.215341      1.255325
  C      -6.018591      7.125137      0.172809
  C      -5.099455      8.144933      0.054716
  C      -4.067351      8.298250      1.012301
  C      -3.955848      7.431349      2.079021
  C      -4.882546      6.365894      2.224494
  C      -1.474234     -1.356110      4.636376
  C      -2.213174     -1.743693      3.366017
  O      -3.570507     -1.202175      3.131890
  C      -4.023975      0.018925      3.217008
  O      -3.532041      1.006610      3.794962
  C      -5.334350      0.165915      2.491767
  N      -6.280488     -0.690205      2.836873
  C      -7.456990     -0.582500      2.162349
  N      -7.727193      0.231001      1.160728
  C      -6.740227      1.092205      0.778709
  C      -6.961195      1.958875     -0.318547
  C      -5.972387      2.833661     -0.712697
  C      -4.732772      2.884609     -0.029500
  C      -4.484667      2.057854      1.044790
  C      -5.479611      1.138024      1.465118
  C      -4.114221     -0.076824      6.674645
  C      -5.101435      0.440123      7.723541
  O      -5.734522      1.671077      7.302808
  C      -6.853370      1.527970      6.552814
  O      -7.306877      0.448573      6.215624
  C      -7.464974      2.865587      6.214087
  N      -7.093016      3.886996      6.972628
  C      -7.646161      5.093840      6.697680
  N      -8.523310      5.374752      5.754248
  C      -8.918606      4.337045      4.963312
  C      -9.851004      4.592939      3.927220
  C     -10.256282      3.571824      3.096234
  C      -9.741995      2.264133      3.265282
  C      -8.837255      1.980421      4.268037
  C      -8.406097      3.007051      5.148506
  H      -2.725361      3.778840      8.110632
  H      -3.934934      3.008129      7.047015
  H      -2.914988      5.886905      6.685147
  H      -4.398868      5.384856      7.573740
  H      -7.434196      3.557800      2.426221
  H      -6.827691      6.989185     -0.545812
  H      -5.166933      8.846006     -0.778747
  H      -3.353802      9.116396      0.903989
  H      -3.156854      7.548400      2.808396
  H      -2.137693     -1.489001      5.507141
  H      -0.673470     -2.112246      4.736904
  H      -2.408473     -2.822859      3.344555
  H      -1.633975     -1.453478      2.479506
  H      -8.250091     -1.260530      2.487613
  H      -7.926010      1.911367     -0.823943
  H      -6.147120      3.507942     -1.551816
  H      -3.972130      3.596417     -0.353077
  H      -3.532440      2.114254      1.572610
  H      -4.642599     -0.107414      5.713907
  H      -3.893213     -1.129716      6.949323
  H      -5.872333     -0.320006      7.906848
  H      -4.605314      0.693960      8.669018
  H      -7.323763      5.920316      7.338036
  H     -10.219096      5.612983      3.813342
  H     -10.970403      3.769709      2.295507
  H     -10.058087      1.471643      2.585529
  H      -8.452724      0.972294      4.399883
  N      -1.141830      2.628991      3.725197
  H      -0.876648      3.362178      3.060273
97
Coordinates from ORCA-job orca E -6651.613446909102
  N      -2.103703      3.362589      6.105030
  Mo     -1.895254      1.670766      4.997573
  N      -2.872159      0.658180      6.523231
  C      -1.981078      0.398324      7.656211
  C      -0.854343      1.415798      7.769657
  N      -0.212140      1.688262      6.444107
  C       0.334723      3.076566      6.397582
  C      -0.843452      4.085298      6.266888
  C       0.807713      0.644047      6.106057
  C       0.542166      0.155168      4.676539
  N      -0.887994     -0.017745      4.551002
  H      -0.667278      4.728697      5.390154
  H      -0.886851      4.738365      7.152584
  H       0.987915      3.132308      5.519096
  H       0.943155      3.259682      7.297792
  H       1.099416     -0.775682      4.481066
  H       0.882772      0.921221      3.957832
  H       0.671436     -0.191147      6.806036
  H       1.820163      1.051566      6.242114
  H      -2.520508      0.403502      8.620913
  H      -1.561127     -0.626325      7.556963
  H      -1.247389      2.365629      8.142884
  H      -0.085909      1.067806      8.478276
  C      -3.125971      3.726196      7.066208
  C      -3.707795      5.111293      6.773149
  O      -4.497081      5.096723      5.564373
  C      -3.907790      5.490766      4.421522
  O      -2.755157      5.874648      4.313555
  C      -4.897844      5.423167      3.282930
  N      -5.788765      4.443327      3.341975
  C      -6.705258      4.386099      2.342374
  N      -6.830068      5.215838      1.325804
  C      -5.914688      6.223341      1.244130
  C      -5.999360      7.136821      0.164683
  C      -5.084813      8.161694      0.056358
  C      -4.058466      8.315238      1.020241
  C      -3.949243      7.444376      2.083772
  C      -4.872489      6.374820      2.220322
  C      -1.441319     -1.350507      4.624438
  C      -2.177769     -1.726069      3.348904
  O      -3.544131     -1.201856      3.135830
  C      -4.002419      0.018252      3.211711
  O      -3.507039      1.014401      3.771026
  C      -5.326496      0.151377      2.509016
  N      -6.260988     -0.705336      2.882119
  C      -7.451976     -0.609250      2.231829
  N      -7.748081      0.195116      1.230269
  C      -6.772776      1.055934      0.818148
  C      -7.021807      1.911791     -0.281780
  C      -6.044501      2.784383     -0.707988
  C      -4.789624      2.845428     -0.054232
  C      -4.514459      2.030645      1.022332
  C      -5.496708      1.111972      1.474785
  C      -4.113888     -0.085922      6.642282
  C      -5.108341      0.421452      7.689113
  O      -5.737215      1.657096      7.276523
  C      -6.860538      1.524616      6.531097
  O      -7.320266      0.450134      6.187087
  C      -7.468089      2.868080      6.206923
  N      -7.094178      3.879611      6.977585
  C      -7.641378      5.091686      6.714437
  N      -8.510057      5.388128      5.767859
  C      -8.907969      4.360675      4.965093
  C      -9.832953      4.632770      3.926407
  C     -10.244392      3.621561      3.086339
  C      -9.743885      2.307850      3.249045
  C      -8.845759      2.008667      4.253209
  C      -8.406808      3.025063      5.141386
  H      -2.744204      3.766660      8.107570
  H      -3.943613      2.999158      7.030534
  H      -2.931064      5.883999      6.694061
  H      -4.417863      5.369173      7.569528
  H      -7.415639      3.558295      2.400102
  H      -6.803022      7.000106     -0.559886
  H      -5.151579      8.866825     -0.773712
  H      -3.348071      9.137020      0.919104
  H      -3.154383      7.560232      2.817871
  H      -2.106601     -1.496185      5.491974
  H      -0.636454     -2.102825      4.718777
  H      -2.357019     -2.807383      3.307777
  H      -1.606008     -1.409432      2.466762
  H      -8.233662     -1.289518      2.578555
  H      -7.997324      1.858139     -0.765258
  H      -6.240033      3.449395     -1.549815
  H      -4.039279      3.556791     -0.401970
  H      -3.551678      2.094508      1.529399
  H      -4.636884     -0.109559      5.678548
  H      -3.893139     -1.140768      6.909915
  H      -5.880956     -0.340160      7.858591
  H      -4.618533      0.664035      8.640838
  H      -7.320076      5.908896      7.367146
  H     -10.191302      5.656978      3.818903
  H     -10.952923      3.831958      2.283831
  H     -10.064945      1.521656      2.564330
  H      -8.471593      0.996143      4.380078
  N      -1.111099      2.635040      3.733166
  H      -0.830476      3.357742      3.063278
97
Coordinates from ORCA-job orca E -6651.613554726883
  N      -2.107937      3.363316      6.105474
  Mo     -1.881556      1.675781      4.992917
  N      -2.873236      0.651624      6.503091
  C      -1.989275      0.384090      7.640484
  C      -0.871295      1.408433      7.775237
  N      -0.214819      1.691854      6.459268
  C       0.328050      3.081914      6.424876
  C      -0.850836      4.088093      6.284015
  C       0.812349      0.652918      6.127124
  C       0.564917      0.171750      4.691950
  N      -0.863130     -0.006979      4.550201
  H      -0.666156      4.735284      5.411882
  H      -0.905984      4.737423      7.171730
  H       0.991144      3.142599      5.554173
  H       0.925837      3.263176      7.332604
  H       1.128792     -0.755018      4.496254
  H       0.908786      0.944280      3.981679
  H       0.669639     -0.187081      6.819999
  H       1.821956      1.062356      6.277815
  H      -2.537074      0.373171      8.600266
  H      -1.560721     -0.636036      7.532278
  H      -1.275880      2.353256      8.148661
  H      -0.109474      1.061529      8.491517
  C      -3.137802      3.718279      7.061793
  C      -3.719850      5.104447      6.775314
  O      -4.502556      5.097295      5.562493
  C      -3.907320      5.497558      4.424835
  O      -2.755327      5.885483      4.325538
  C      -4.890628      5.430116      3.280252
  N      -5.780185      4.448893      3.333461
  C      -6.690687      4.390976      2.328233
  N      -6.810631      5.220571      1.311425
  C      -5.896990      6.230242      1.235955
  C      -5.978113      7.144767      0.157247
  C      -5.066222      8.172646      0.055905
  C      -4.045959      8.327576      1.025992
  C      -3.940254      7.455515      2.088820
  C      -4.861133      6.383139      2.218604
  C      -1.409879     -1.343276      4.609341
  C      -2.142786     -1.705416      3.327395
  O      -3.518347     -1.199385      3.135074
  C      -3.982641      0.019093      3.204806
  O      -3.483155      1.023423      3.746194
  C      -5.319968      0.137062      2.524878
  N      -6.241380     -0.721337      2.925203
  C      -7.445724     -0.639210      2.297718
  N      -7.767502      0.155335      1.296199
  C      -6.805744      1.018100      0.856412
  C      -7.082679      1.863980     -0.244643
  C      -6.118275      2.736067     -0.700390
  C      -4.849199      2.807013     -0.075754
  C      -4.547417      2.003509      1.001883
  C      -5.516073      1.085720      1.484496
  C      -4.115583     -0.093746      6.609996
  C      -5.115131      0.404850      7.656372
  O      -5.740201      1.645041      7.252249
  C      -6.870582      1.523060      6.515584
  O      -7.340819      0.453502      6.170922
  C      -7.470856      2.872360      6.201268
  N      -7.093887      3.875781      6.981029
  C      -7.633613      5.092888      6.725583
  N      -8.493932      5.402575      5.775582
  C      -8.894674      4.383635      4.963450
  C      -9.811165      4.669514      3.920929
  C     -10.227833      3.666340      3.073711
  C      -9.741327      2.347036      3.233182
  C      -8.850978      2.034837      4.240234
  C      -8.405721      3.042855      5.134559
  H      -2.763778      3.751871      8.106223
  H      -3.953756      2.990151      7.015237
  H      -2.944552      5.879568      6.706382
  H      -4.434766      5.354825      7.569753
  H      -7.400237      3.562145      2.382518
  H      -6.776842      7.006875     -0.572518
  H      -5.130392      8.879163     -0.773184
  H      -3.337650      9.151805      0.930192
  H      -3.150311      7.572159      2.828080
  H      -2.077731     -1.502330      5.472906
  H      -0.600923     -2.091627      4.697829
  H      -2.305041     -2.788255      3.264223
  H      -1.578582     -1.360247      2.451160
  H      -8.215738     -1.321780      2.665850
  H      -8.068136      1.803707     -0.706563
  H      -6.334672      3.392902     -1.543486
  H      -4.109584      3.518038     -0.446368
  H      -3.574196      2.074638      1.487811
  H      -4.634604     -0.109159      5.643908
  H      -3.896262     -1.150914      6.869301
  H      -5.889433     -0.357553      7.814150
  H      -4.629788      0.637072      8.613010
  H      -7.312616      5.902484      7.387892
  H     -10.159648      5.697510      3.817083
  H     -10.929947      3.887476      2.268452
  H     -10.065972      1.566076      2.544145
  H      -8.487332      1.018271      4.364540
  N      -1.083069      2.643603      3.741880
  H      -0.787550      3.356975      3.068536
97
Coordinates from ORCA-job orca E -6651.613661579076
  N      -2.115833      3.363684      6.107932
  Mo     -1.870739      1.682332      4.988586
  N      -2.877190      0.644133      6.481650
  C      -1.998692      0.366151      7.621316
  C      -0.890879      1.398214      7.779478
  N      -0.220698      1.696050      6.473756
  C       0.317425      3.088135      6.453531
  C      -0.862563      4.091392      6.304899
  C       0.815001      0.663969      6.145946
  C       0.586112      0.192481      4.704786
  N      -0.839436      0.006963      4.547511
  H      -0.669640      4.745384      5.439704
  H      -0.930124      4.733924      7.196556
  H       0.989373      3.154882      5.590067
  H       0.905190      3.266250      7.368394
  H       1.157316     -0.729578      4.508211
  H       0.932752      0.972201      4.003629
  H       0.667038     -0.182372      6.829904
  H       1.821103      1.075966      6.312408
  H      -2.553520      0.335627      8.576528
  H      -1.560147     -0.648156      7.500579
  H      -1.308160      2.336562      8.155175
  H      -0.135069      1.051531      8.502165
  C      -3.153305      3.707211      7.060486
  C      -3.735472      5.095193      6.783177
  O      -4.509800      5.095663      5.565196
  C      -3.907925      5.507884      4.435184
  O      -2.759024      5.907703      4.349324
  C      -4.879911      5.435766      3.280650
  N      -5.765805      4.450832      3.326698
  C      -6.668872      4.389738      2.314877
  N      -6.783675      5.218008      1.296757
  C      -5.872040      6.230053      1.226718
  C      -5.947998      7.142774      0.146223
  C      -5.039726      8.174536      0.051631
  C      -4.029080      8.335110      1.030609
  C      -3.928482      7.464928      2.095512
  C      -4.845282      6.388274      2.218383
  C      -1.378254     -1.333139      4.585178
  C      -2.101181     -1.678434      3.292137
  O      -3.485697     -1.192446      3.116416
  C      -3.959699      0.022383      3.190727
  O      -3.460524      1.033671      3.719310
  C      -5.310637      0.125316      2.535451
  N      -6.218952     -0.731828      2.967122
  C      -7.436271     -0.665603      2.362369
  N      -7.782685      0.114235      1.357476
  C      -6.835347      0.977949      0.888301
  C      -7.140338      1.812301     -0.214034
  C      -6.189547      2.683274     -0.699971
  C      -4.906041      2.763084     -0.106669
  C      -4.577525      1.971846      0.972046
  C      -5.532884      1.058103      1.486921
  C      -4.121852     -0.099543      6.578465
  C      -5.122631      0.392861      7.626890
  O      -5.743308      1.637893      7.231427
  C      -6.887839      1.527126      6.515001
  O      -7.377412      0.462902      6.181618
  C      -7.475632      2.882796      6.204125
  N      -7.092747      3.880525      6.988417
  C      -7.623964      5.102359      6.736617
  N      -8.477204      5.422463      5.783687
  C      -8.882585      4.409635      4.966115
  C      -9.792169      4.705844      3.920486
  C     -10.215708      3.707858      3.070333
  C      -9.742907      2.383544      3.229685
  C      -8.858954      2.061798      4.239267
  C      -8.406698      3.064176      5.136162
  H      -2.786842      3.732044      8.107911
  H      -3.967118      2.978019      7.001761
  H      -2.961402      5.872357      6.725874
  H      -4.455743      5.336776      7.575429
  H      -7.377680      3.559788      2.366270
  H      -6.739769      7.000785     -0.590279
  H      -5.099218      8.879522     -0.779107
  H      -3.324071      9.162821      0.940282
  H      -3.147149      7.587427      2.842868
  H      -2.053700     -1.506583      5.440378
  H      -0.565322     -2.077052      4.671322
  H      -2.243830     -2.761940      3.201235
  H      -1.542326     -1.299438      2.426542
  H      -8.194667     -1.348576      2.754258
  H      -8.135737      1.745671     -0.653309
  H      -6.427027      3.331286     -1.544219
  H      -4.176925      3.471550     -0.502024
  H      -3.593387      2.049711      1.434938
  H      -4.639138     -0.105035      5.611169
  H      -3.906504     -1.159609      6.828400
  H      -5.899416     -0.368657      7.776261
  H      -4.638293      0.615405      8.586420
  H      -7.300662      5.906795      7.404112
  H     -10.130603      5.737261      3.817221
  H     -10.912573      3.937267      2.262823
  H     -10.071785      1.605703      2.539083
  H      -8.506000      1.041538      4.363351
  N      -1.058862      2.655663      3.752379
  H      -0.749024      3.359044      3.075206
97
Coordinates from ORCA-job orca E -6651.613744132725
  N      -2.115634      3.362016      6.105785
  Mo     -1.859130      1.683224      4.986143
  N      -2.876477      0.639296      6.468623
  C      -2.003362      0.356320      7.611054
  C      -0.900908      1.392125      7.782945
  N      -0.221032      1.697616      6.483989
  C       0.314537      3.090940      6.473996
  C      -0.865436      4.092318      6.313685
  C       0.820651      0.669537      6.160647
  C       0.602390      0.199115      4.717153
  N      -0.821735      0.010004      4.551862
  H      -0.665448      4.745885      5.449864
  H      -0.942066      4.735168      7.204223
  H       0.996602      3.160801      5.618713
  H       0.891262      3.267318      7.396130
  H       1.177082     -0.721541      4.524131
  H       0.952025      0.979870      4.018592
  H       0.671687     -0.178785      6.841955
  H       1.824173      1.084626      6.334766
  H      -2.563396      0.316885      8.562861
  H      -1.559311     -0.654991      7.486010
  H      -1.325178      2.327119      8.159105
  H      -0.149573      1.045352      8.510197
  C      -3.159799      3.700213      7.053625
  C      -3.741459      5.089158      6.779210
  O      -4.511086      5.092878      5.558244
  C      -3.905341      5.512527      4.433140
  O      -2.756831      5.914943      4.354825
  C      -4.872595      5.446235      3.273985
  N      -5.757133      4.459260      3.310059
  C      -6.657237      4.404084      2.295674
  N      -6.769806      5.239531      1.282723
  C      -5.858736      6.252771      1.222150
  C      -5.931642      7.172414      0.147301
  C      -5.024372      8.206181      0.063112
  C      -4.018669      8.362693      1.047735
  C      -3.920981      7.485885      2.107611
  C      -4.835860      6.406256      2.219004
  C      -1.357948     -1.331286      4.578009
  C      -2.081452     -1.666029      3.281503
  O      -3.473476     -1.194974      3.123551
  C      -3.948895      0.019983      3.192435
  O      -3.439563      1.037280      3.701364
  C      -5.309478      0.110970      2.555168
  N      -6.205166     -0.749808      3.006546
  C      -7.432101     -0.696768      2.420326
  N      -7.799577      0.073914      1.415886
  C      -6.866510      0.942305      0.927557
  C      -7.195648      1.768446     -0.173775
  C      -6.259189      2.643674     -0.679817
  C      -4.965896      2.733887     -0.109451
  C      -4.614408      1.951068      0.968316
  C      -5.555376      1.035298      1.504915
  C      -4.122418     -0.103672      6.556187
  C      -5.127233      0.383237      7.603287
  O      -5.745218      1.630770      7.211202
  C      -6.893340      1.526163      6.499586
  O      -7.392124      0.465111      6.169939
  C      -7.473066      2.885152      6.189082
  N      -7.087536      3.879771      6.976051
  C      -7.612789      5.104430      6.724573
  N      -8.463440      5.429383      5.771060
  C      -8.870458      4.419874      4.950028
  C      -9.776361      4.721185      3.902762
  C     -10.200164      3.726402      3.048914
  C      -9.731033      2.400392      3.205547
  C      -8.850721      2.073986      4.216783
  C      -8.399331      3.072655      5.118177
  H      -2.799772      3.721761      8.103382
  H      -3.971929      2.970112      6.987375
  H      -2.966847      5.865976      6.726492
  H      -4.464479      5.328065      7.569719
  H      -7.367163      3.574325      2.339625
  H      -6.720450      7.034131     -0.593057
  H      -5.080863      8.915746     -0.763933
  H      -3.314871      9.192352      0.966091
  H      -3.143807      7.606343      2.859614
  H      -2.033663     -1.513068      5.431521
  H      -0.543297     -2.073728      4.658730
  H      -2.210874     -2.749491      3.173459
  H      -1.530938     -1.265376      2.420265
  H      -8.180127     -1.380926      2.829704
  H      -8.197966      1.691355     -0.595745
  H      -6.515242      3.286150     -1.522853
  H      -4.247557      3.443812     -0.521459
  H      -3.622663      2.038195      1.412906
  H      -4.636491     -0.102832      5.587113
  H      -3.909808     -1.165645      6.800004
  H      -5.905125     -0.378548      7.745139
  H      -4.647142      0.600818      8.566120
  H      -7.286867      5.906679      7.393447
  H     -10.111773      5.753738      3.801031
  H     -10.894451      3.959928      2.240352
  H     -10.059072      1.625395      2.511360
  H      -8.501377      1.052227      4.338999
  N      -1.037107      2.658799      3.758798
  H      -0.718275      3.357554      3.081028
97
Coordinates from ORCA-job orca E -6651.613793691254
  N      -2.123107      3.360019      6.114984
  Mo     -1.853042      1.689504      4.988372
  N      -2.884015      0.631837      6.453022
  C      -2.013414      0.334595      7.593337
  C      -0.919544      1.376170      7.787809
  N      -0.228623      1.699841      6.498623
  C       0.302966      3.095047      6.507135
  C      -0.877752      4.094100      6.340541
  C       0.822485      0.680147      6.176434
  C       0.616260      0.215136      4.729598
  N      -0.805882      0.022085      4.556858
  H      -0.670043      4.755254      5.484383
  H      -0.965927      4.728902      7.235541
  H       0.994574      3.172304      5.660077
  H       0.868858      3.265172      7.436982
  H       1.194797     -0.703741      4.539389
  H       0.970213      0.998059      4.035352
  H       0.675617     -0.173484      6.851557
  H       1.821746      1.100841      6.361183
  H      -2.576385      0.275067      8.542400
  H      -1.559903     -0.670103      7.452500
  H      -1.354753      2.303672      8.169935
  H      -0.172339      1.026524      8.517782
  C      -3.176171      3.690019      7.056784
  C      -3.755045      5.081522      6.784599
  O      -4.516521      5.086751      5.558309
  C      -3.906597      5.517576      4.439552
  O      -2.761942      5.932697      4.372629
  C      -4.865052      5.445616      3.272257
  N      -5.744490      4.453113      3.302855
  C      -6.641398      4.394642      2.287193
  N      -6.754351      5.230154      1.273460
  C      -5.844606      6.244250      1.214089
  C      -5.913177      7.159389      0.135137
  C      -5.006703      8.194072      0.051677
  C      -4.009441      8.358586      1.043006
  C      -3.916503      7.487799      2.108684
  C      -4.827389      6.404421      2.217128
  C      -1.337907     -1.320017      4.546924
  C      -2.036575     -1.632744      3.230477
  O      -3.435511     -1.180476      3.068837
  C      -3.924388      0.027427      3.169072
  O      -3.418312      1.045365      3.678986
  C      -5.296692      0.104535      2.553969
  N      -6.178492     -0.757664      3.031037
  C      -7.414733     -0.723335      2.461539
  N      -7.801434      0.029382      1.450420
  C      -6.884812      0.903586      0.941498
  C      -7.235968      1.717390     -0.162036
  C      -6.314931      2.599237     -0.685610
  C      -5.014331      2.704826     -0.134571
  C      -4.641446      1.932128      0.943624
  C      -5.567799      1.014646      1.499789
  C      -4.134515     -0.105236      6.531716
  C      -5.136414      0.375026      7.584834
  O      -5.750440      1.627736      7.202434
  C      -6.918858      1.535588      6.522805
  O      -7.448837      0.481462      6.221386
  C      -7.478404      2.901073      6.206914
  N      -7.080060      3.893365      6.990498
  C      -7.588870      5.124067      6.732070
  N      -8.434924      5.455522      5.776931
  C      -8.852101      4.448402      4.957491
  C      -9.750493      4.756183      3.905909
  C     -10.181835      3.763007      3.053773
  C      -9.727686      2.432165      3.215546
  C      -8.854948      2.100183      4.231365
  C      -8.397749      3.096715      5.132080
  H      -2.823710      3.708643      8.109311
  H      -3.985872      2.959031      6.981631
  H      -2.977021      5.854889      6.736620
  H      -4.481925      5.319822      7.571545
  H      -7.353486      3.566046      2.330594
  H      -6.697927      7.016272     -0.608562
  H      -5.057348      8.897848     -0.780704
  H      -3.307632      9.190166      0.963210
  H      -3.147767      7.618761      2.867513
  H      -2.032120     -1.513196      5.383198
  H      -0.523906     -2.061989      4.635130
  H      -2.145783     -2.714480      3.089280
  H      -1.481882     -1.196903      2.389100
  H      -8.152609     -1.405738      2.893498
  H      -8.243232      1.626191     -0.569585
  H      -6.588473      3.233820     -1.529140
  H      -4.307652      3.416881     -0.562458
  H      -3.643305      2.031475      1.372018
  H      -4.649877     -0.090215      5.562997
  H      -3.929293     -1.171342      6.762420
  H      -5.916994     -0.384998      7.720617
  H      -4.654771      0.583706      8.548973
  H      -7.252704      5.925224      7.397259
  H     -10.074034      5.791979      3.798865
  H     -10.870689      4.001890      2.242115
  H     -10.060299      1.659054      2.521481
  H      -8.518706      1.074483      4.357318
  N      -1.021124      2.675385      3.776108
  H      -0.693536      3.372087      3.100556
97
Coordinates from ORCA-job orca E -6651.613860586976
  N      -2.122124      3.357053      6.106673
  Mo     -1.841160      1.686103      4.983741
  N      -2.881004      0.627319      6.441388
  C      -2.017059      0.332372      7.587568
  C      -0.927388      1.376763      7.789083
  N      -0.227041      1.700564      6.505105
  C       0.301537      3.096837      6.517566
  C      -0.879531      4.093627      6.337335
  C       0.827868      0.682182      6.191417
  C       0.631536      0.214113      4.744233
  N      -0.789006      0.019215      4.561717
  H      -0.666799      4.749435      5.478314
  H      -0.974680      4.733966      7.227709
  H       1.002122      3.175714      5.678102
  H       0.857116      3.268790      7.453301
  H       1.212386     -0.704397      4.559316
  H       0.989090      0.996581      4.051304
  H       0.678128     -0.170267      6.867346
  H       1.825057      1.105439      6.381155
  H      -2.586288      0.272175      8.532728
  H      -1.560025     -0.671401      7.450812
  H      -1.367822      2.304004      8.166079
  H      -0.185408      1.030075      8.525831
  C      -3.180324      3.684457      7.043372
  C      -3.760711      5.074576      6.771186
  O      -4.517014      5.082217      5.541772
  C      -3.903589      5.521409      4.428289
  O      -2.757762      5.934123      4.366918
  C      -4.858949      5.461373      3.258774
  N      -5.739662      4.469844      3.277541
  C      -6.630779      4.420411      2.256275
  N      -6.735742      5.262777      1.247229
  C      -5.827141      6.278847      1.202981
  C      -5.890074      7.204845      0.132864
  C      -4.985160      8.242121      0.065829
  C      -3.992985      8.397456      1.064054
  C      -3.904794      7.514800      2.120245
  C      -4.816056      6.430206      2.213066
  C      -1.319160     -1.323383      4.547710
  C      -2.023221     -1.630188      3.232588
  O      -3.427554     -1.191330      3.089636
  C      -3.914571      0.018700      3.175092
  O      -3.398728      1.041696      3.663600
  C      -5.293592      0.089346      2.575028
  N      -6.165834     -0.774478      3.066396
  C      -7.408709     -0.748568      2.512692
  N      -7.811694     -0.002867      1.502885
  C      -6.905586      0.871776      0.977425
  C      -7.275812      1.676093     -0.127099
  C      -6.366260      2.558159     -0.669578
  C      -5.059358      2.674679     -0.135770
  C      -4.667935      1.912130      0.943140
  C      -5.581547      0.992815      1.518158
  C      -4.130966     -0.110523      6.513474
  C      -5.138124      0.366683      7.562844
  O      -5.749458      1.621197      7.181753
  C      -6.916260      1.532540      6.499047
  O      -7.443972      0.479853      6.188695
  C      -7.476980      2.899759      6.191111
  N      -7.082728      3.887222      6.982739
  C      -7.595977      5.118092      6.734082
  N      -8.443006      5.454311      5.781493
  C      -8.857448      4.452067      4.954911
  C      -9.760188      4.764234      3.908272
  C     -10.190313      3.775800      3.050093
  C      -9.730724      2.445509      3.200796
  C      -8.854163      2.109303      4.211874
  C      -8.397768      3.100697      5.118360
  H      -2.833622      3.701108      8.097711
  H      -3.988405      2.951784      6.962351
  H      -2.984488      5.850207      6.728705
  H      -4.491335      5.309711      7.555625
  H      -7.341055      3.590317      2.287353
  H      -6.669962      7.068476     -0.617242
  H      -5.033121      8.955208     -0.758740
  H      -3.291433      9.230291      0.996598
  H      -3.138604      7.636641      2.883200
  H      -2.009462     -1.524056      5.385558
  H      -0.502949     -2.063787      4.628007
  H      -2.122916     -2.711632      3.082484
  H      -1.478585     -1.181613      2.391501
  H      -8.135906     -1.435641      2.953698
  H      -8.287298      1.574564     -0.521719
  H      -6.654085      3.184693     -1.514311
  H      -4.362549      3.388022     -0.577623
  H      -3.665945      2.021297      1.358883
  H      -4.642465     -0.093612      5.542939
  H      -3.925986     -1.177152      6.742944
  H      -5.919684     -0.393581      7.691646
  H      -4.661619      0.571200      8.530377
  H      -7.261998      5.915271      7.405115
  H     -10.088054      5.799536      3.809933
  H     -10.882708      4.018000      2.242414
  H     -10.062977      1.675746      2.502844
  H      -8.514591      1.083834      4.330129
  N      -1.001401      2.670032      3.775570
  H      -0.667665      3.359981      3.096152
97
Coordinates from ORCA-job orca E -6651.613915063107
  N      -2.126759      3.355596      6.103548
  Mo     -1.828661      1.687318      4.980013
  N      -2.882445      0.621196      6.422582
  C      -2.024816      0.320730      7.572586
  C      -0.943639      1.370351      7.791646
  N      -0.229942      1.703230      6.517180
  C       0.293078      3.101335      6.541465
  C      -0.888378      4.095045      6.346520
  C       0.832404      0.690013      6.211603
  C       0.650244      0.222186      4.762604
  N      -0.767910      0.023858      4.567371
  H      -0.668251      4.749454      5.488360
  H      -0.994330      4.737039      7.234477
  H       1.005780      3.186030      5.712859
  H       0.834454      3.272183      7.485738
  H       1.234979     -0.694771      4.582292
  H       1.011968      1.006284      4.073469
  H       0.680858     -0.163575      6.885614
  H       1.825752      1.118260      6.409751
  H      -2.600575      0.248398      8.512747
  H      -1.559951     -0.678632      7.430215
  H      -1.393996      2.293532      8.166588
  H      -0.208572      1.024894      8.535920
  C      -3.192945      3.677405      7.033093
  C      -3.773860      5.067287      6.763274
  O      -4.523523      5.079082      5.530000
  C      -3.905157      5.524813      4.421978
  O      -2.759633      5.939235      4.367712
  C      -4.854755      5.468598      3.248213
  N      -5.729188      4.471375      3.254829
  C      -6.611494      4.422106      2.225979
  N      -6.713650      5.268871      1.220299
  C      -5.813578      6.293048      1.190794
  C      -5.875023      7.226387      0.126914
  C      -4.978528      8.271723      0.075334
  C      -3.995306      8.427647      1.082551
  C      -3.908636      7.537605      2.132496
  C      -4.812160      6.445379      2.210046
  C      -1.294722     -1.319789      4.539253
  C      -1.993929     -1.615744      3.218871
  O      -3.403601     -1.192705      3.086655
  C      -3.895158      0.015867      3.169214
  O      -3.373281      1.044192      3.639589
  C      -5.284563      0.074761      2.591885
  N      -6.144543     -0.785200      3.110689
  C      -7.398561     -0.768137      2.582821
  N      -7.825140     -0.032363      1.575397
  C      -6.931869      0.837132      1.020829
  C      -7.327483      1.628982     -0.084347
  C      -6.430824      2.504604     -0.657532
  C      -5.113349      2.630204     -0.152288
  C      -4.697190      1.880617      0.926346
  C      -5.596216      0.965525      1.530705
  C      -4.132128     -0.118176      6.482745
  C      -5.144496      0.347290      7.532477
  O      -5.753416      1.605984      7.161116
  C      -6.924204      1.527442      6.484063
  O      -7.460146      0.479793      6.170991
  C      -7.477949      2.900205      6.187006
  N      -7.080240      3.878775      6.987793
  C      -7.582940      5.115299      6.745732
  N      -8.419130      5.465980      5.788869
  C      -8.837561      4.472890      4.953325
  C      -9.729496      4.800275      3.902050
  C     -10.165062      3.820948      3.036243
  C      -9.722488      2.484626      3.184298
  C      -8.856012      2.133947      4.199015
  C      -8.392884      3.115918      5.112083
  H      -2.855087      3.688988      8.090311
  H      -3.998983      2.943645      6.941961
  H      -2.999221      5.844988      6.728531
  H      -4.509228      5.298083      7.544586
  H      -7.315618      3.586653      2.246419
  H      -6.647284      7.089256     -0.630919
  H      -5.026350      8.991149     -0.743724
  H      -3.299841      9.266394      1.026893
  H      -3.148202      7.657810      2.901520
  H      -1.988197     -1.530980      5.372136
  H      -0.476537     -2.058282      4.616218
  H      -2.080783     -2.695962      3.052663
  H      -1.454465     -1.148124      2.384946
  H      -8.114223     -1.451901      3.046307
  H      -8.346975      1.521117     -0.455916
  H      -6.737626      3.120558     -1.503375
  H      -4.428313      3.340798     -0.616446
  H      -3.687139      1.996012      1.320226
  H      -4.640350     -0.091897      5.510790
  H      -3.927263     -1.187048      6.702121
  H      -5.926666     -0.414205      7.649296
  H      -4.672605      0.541042      8.504469
  H      -7.247520      5.904461      7.425492
  H     -10.045542      5.839544      3.806888
  H     -10.849501      4.074806      2.225359
  H     -10.060692      1.720929      2.482483
  H      -8.529424      1.104121      4.314843
  N      -0.977894      2.674248      3.782745
  H      -0.633489      3.356031      3.100390
97
Coordinates from ORCA-job orca E -6651.613971365959
  N      -2.132858      3.354954      6.103344
  Mo     -1.815726      1.691186      4.977368
  N      -2.885518      0.615056      6.400557
  C      -2.034619      0.307500      7.554438
  C      -0.962795      1.362442      7.793973
  N      -0.233819      1.707357      6.530912
  C       0.282409      3.107429      6.570509
  C      -0.899238      4.097772      6.359805
  C       0.837425      0.700873      6.233643
  C       0.670413      0.233801      4.782797
  N      -0.744907      0.032038      4.574209
  H      -0.671260      4.751196      5.503043
  H      -1.016781      4.741029      7.245355
  H       1.008981      3.200134      5.754865
  H       0.807090      3.275796      7.524629
  H       1.258978     -0.681637      4.607312
  H       1.037053      1.019755      4.098036
  H       0.685730     -0.154244      6.905601
  H       1.826019      1.135849      6.440237
  H      -2.617333      0.221070      8.488911
  H      -1.560971     -0.686542      7.405049
  H      -1.424240      2.280569      8.167418
  H      -0.235670      1.017367      8.546203
  C      -3.207252      3.668810      7.026194
  C      -3.788871      5.058570      6.759945
  O      -4.531614      5.073908      5.522644
  C      -3.907851      5.526740      4.420554
  O      -2.763876      5.946281      4.375261
  C      -4.848839      5.469785      3.240298
  N      -5.714299      4.464592      3.234718
  C      -6.585560      4.411455      2.196823
  N      -6.685743      5.260882      1.193103
  C      -5.797127      6.295257      1.178194
  C      -5.858516      7.234501      0.119432
  C      -4.973434      8.289943      0.083051
  C      -4.000925      8.450173      1.100166
  C      -3.914705      7.554631      2.145266
  C      -4.807412      6.452575      2.207900
  C      -1.267671     -1.312270      4.525133
  C      -1.956904     -1.594689      3.196307
  O      -3.370731     -1.186410      3.066784
  C      -3.869576      0.018726      3.156010
  O      -3.345497      1.051500      3.612877
  C      -5.270286      0.065617      2.604746
  N      -6.118855     -0.782508      3.160278
  C      -7.385477     -0.772439      2.662973
  N      -7.835830     -0.052351      1.654452
  C      -6.954543      0.804267      1.062275
  C      -7.375365      1.578124     -0.046873
  C      -6.490139      2.438426     -0.659366
  C      -5.160090      2.569017     -0.189185
  C      -4.719325      1.837734      0.892071
  C      -5.605826      0.936883      1.535067
  C      -4.134829     -0.126330      6.446311
  C      -5.153864      0.325751      7.495676
  O      -5.759481      1.589656      7.136071
  C      -6.935938      1.524073      6.467509
  O      -7.481959      0.483161      6.149687
  C      -7.481819      2.903735      6.186482
  N      -7.079518      3.870418      6.999295
  C      -7.571093      5.113568      6.768260
  N      -8.395662      5.482553      5.808322
  C      -8.819360      4.501636      4.961129
  C      -9.700536      4.848077      3.906906
  C     -10.145702      3.880279      3.033046
  C      -9.724690      2.536526      3.176659
  C      -8.867634      2.167840      4.192763
  C      -8.392705      3.138025      5.112098
  H      -2.878434      3.673919      8.086279
  H      -4.010716      2.933666      6.923987
  H      -3.016059      5.838418      6.732975
  H      -4.528694      5.284758      7.538311
  H      -7.282338      3.569690      2.207338
  H      -6.621774      7.093596     -0.646790
  H      -5.021991      9.014408     -0.731521
  H      -3.313953      9.296540      1.056150
  H      -3.162011      7.676615      2.921641
  H      -1.966744     -1.536794      5.350021
  H      -0.447522     -2.048784      4.599556
  H      -2.030634     -2.672982      3.011996
  H      -1.418526     -1.107492      2.372945
  H      -8.090060     -1.447027      3.155584
  H      -8.404257      1.467235     -0.390474
  H      -6.815835      3.038961     -1.509282
  H      -4.485401      3.269211     -0.683275
  H      -3.699326      1.955471      1.258994
  H      -4.639059     -0.089431      5.472607
  H      -3.930181     -1.197585      6.654167
  H      -5.937197     -0.436535      7.597883
  H      -4.687808      0.506472      8.472996
  H      -7.235986      5.891580      7.460942
  H     -10.002385      5.892030      3.817088
  H     -10.822492      4.148703      2.220432
  H     -10.073370      1.780506      2.471591
  H      -8.558101      1.132536      4.304961
  N      -0.953458      2.682944      3.793012
  H      -0.596863      3.353812      3.106124
97
Coordinates from ORCA-job orca E -6651.614012531919
  N      -2.136074      3.353709      6.105596
  Mo     -1.801853      1.694991      4.976592
  N      -2.888980      0.608510      6.378251
  C      -2.047225      0.294896      7.537938
  C      -0.982464      1.352651      7.797878
  N      -0.237329      1.708753      6.547195
  C       0.273462      3.110176      6.602803
  C      -0.906758      4.098640      6.375840
  C       0.841644      0.707914      6.257959
  C       0.689723      0.242615      4.804806
  N      -0.722886      0.039351      4.582474
  H      -0.669564      4.750362      5.520321
  H      -1.035300      4.743318      7.258739
  H       1.014446      3.210340      5.801043
  H       0.780546      3.275004      7.567004
  H       1.280993     -0.671893      4.633753
  H       1.062577      1.030456      4.125281
  H       0.689006     -0.148727      6.927711
  H       1.825882      1.148272      6.473359
  H      -2.638908      0.197948      8.465574
  H      -1.566965     -0.695279      7.385013
  H      -1.452998      2.266540      8.170066
  H      -0.264536      1.006049      8.558193
  C      -3.217912      3.660762      7.022213
  C      -3.799051      5.050794      6.757790
  O      -4.537481      5.068514      5.517970
  C      -3.911044      5.525947      4.419263
  O      -2.768758      5.950467      4.378953
  C      -4.846825      5.466032      3.235203
  N      -5.701711      4.451877      3.221130
  C      -6.564993      4.392781      2.176909
  N      -6.666908      5.243431      1.174403
  C      -5.791609      6.289259      1.170474
  C      -5.858119      7.233622      0.116576
  C      -4.987323      8.301100      0.092489
  C      -4.023385      8.468360      1.116741
  C      -3.932251      7.567844      2.157047
  C      -4.811118      6.454056      2.207648
  C      -1.242981     -1.304476      4.510291
  C      -1.920182     -1.570857      3.171510
  O      -3.338009     -1.176918      3.042960
  C      -3.842937      0.024917      3.140051
  O      -3.314692      1.060478      3.586104
  C      -5.253929      0.060650      2.613934
  N      -6.090655     -0.776352      3.202788
  C      -7.367410     -0.775800      2.731456
  N      -7.838332     -0.074967      1.718768
  C      -6.969348      0.770119      1.092724
  C      -7.412181      1.523374     -0.022351
  C      -6.539464      2.371725     -0.668539
  C      -5.200226      2.510724     -0.227682
  C      -4.737869      1.799400      0.857707
  C      -5.611303      0.911305      1.535174
  C      -4.138234     -0.134117      6.409239
  C      -5.164613      0.305754      7.456891
  O      -5.765464      1.575318      7.109029
  C      -6.950083      1.524320      6.453904
  O      -7.510541      0.491101      6.136488
  C      -7.484311      2.911705      6.187075
  N      -7.071770      3.866887      7.008267
  C      -7.546975      5.117920      6.785454
  N      -8.358516      5.506169      5.822165
  C      -8.793118      4.537057      4.966902
  C      -9.661543      4.903685      3.909007
  C     -10.122141      3.947108      3.030765
  C      -9.730661      2.594479      3.174532
  C      -8.884879      2.206570      4.192689
  C      -8.391850      3.165381      5.114333
  H      -2.897206      3.660840      8.084735
  H      -4.019413      2.924887      6.910520
  H      -3.026757      5.831238      6.735167
  H      -4.541432      5.275119      7.534185
  H      -7.254486      3.544854      2.181552
  H      -6.614106      7.086976     -0.655747
  H      -5.040619      9.029952     -0.717871
  H      -3.347492      9.324004      1.082101
  H      -3.186069      7.694164      2.939012
  H      -1.948774     -1.542517      5.325898
  H      -0.421868     -2.040117      4.582514
  H      -1.980532     -2.646479      2.967828
  H      -1.381525     -1.063636      2.360436
  H      -8.061329     -1.440891      3.251406
  H      -8.447711      1.405984     -0.343137
  H      -6.881992      2.955405     -1.523617
  H      -4.536056      3.201411     -0.748584
  H      -3.710487      1.922463      1.201923
  H      -4.637913     -0.087860      5.433485
  H      -3.934134     -1.207324      6.607078
  H      -5.949891     -0.456425      7.543081
  H      -4.705566      0.472835      8.439991
  H      -7.207356      5.885325      7.487777
  H      -9.943129      5.953448      3.821026
  H     -10.789612      4.230991      2.215704
  H     -10.094013      1.846036      2.468735
  H      -8.598641      1.164820      4.304967
  N      -0.926615      2.691531      3.805981
  H      -0.558746      3.352758      3.115787
97
Coordinates from ORCA-job orca E -6651.614034200615
  N      -2.132244      3.353011      6.108086
  Mo     -1.796248      1.695427      4.978836
  N      -2.891837      0.606932      6.370898
  C      -2.054422      0.291842      7.533807
  C      -0.987868      1.347086      7.799623
  N      -0.236324      1.705977      6.553589
  C       0.274691      3.107125      6.615593
  C      -0.902772      4.097098      6.380297
  C       0.843897      0.705590      6.267409
  C       0.694790      0.238878      4.814475
  N      -0.717356      0.038409      4.589050
  H      -0.661379      4.744703      5.522846
  H      -1.032998      4.745359      7.260229
  H       1.022843      3.208967      5.820644
  H       0.773175      3.269701      7.584604
  H       1.284260     -0.677297      4.646217
  H       1.071959      1.025163      4.135374
  H       0.691887     -0.150095      6.938495
  H       1.827289      1.147484      6.483358
  H      -2.650234      0.196437      8.458927
  H      -1.575668     -0.699305      7.383034
  H      -1.458116      2.260740      8.172535
  H      -0.274017      0.996917      8.562128
  C      -3.214110      3.658953      7.025580
  C      -3.793011      5.050072      6.761378
  O      -4.534505      5.066372      5.523195
  C      -3.911282      5.524533      4.422930
  O      -2.771252      5.954801      4.380544
  C      -4.846949      5.457118      3.238985
  N      -5.689385      4.432669      3.222125
  C      -6.551476      4.365859      2.177131
  N      -6.662952      5.217286      1.176486
  C      -5.800982      6.274195      1.176068
  C      -5.879606      7.221478      0.125715
  C      -5.023734      8.301000      0.106691
  C      -4.062914      8.477523      1.132210
  C      -3.959818      7.574196      2.168907
  C      -4.823460      6.448482      2.214467
  C      -1.239512     -1.303479      4.505774
  C      -1.908308     -1.563922      3.161365
  O      -3.324776     -1.168205      3.023194
  C      -3.829868      0.032348      3.129514
  O      -3.301804      1.067163      3.576764
  C      -5.244194      0.068485      2.611702
  N      -6.082342     -0.753593      3.218874
  C      -7.362197     -0.752771      2.754866
  N      -7.834716     -0.065047      1.733984
  C      -6.964487      0.766325      1.090868
  C      -7.409095      1.508567     -0.030804
  C      -6.535547      2.344991     -0.691534
  C      -5.192461      2.479869     -0.261604
  C      -4.727896      1.777724      0.828753
  C      -5.603037      0.904746      1.522965
  C      -4.141414     -0.135598      6.397693
  C      -5.171145      0.303288      7.442537
  O      -5.768852      1.574770      7.095874
  C      -6.961453      1.529788      6.455244
  O      -7.533811      0.500007      6.148270
  C      -7.487386      2.920631      6.188990
  N      -7.067145      3.873213      7.009358
  C      -7.532927      5.127654      6.785608
  N      -8.337641      5.522219      5.819336
  C      -8.780008      4.555777      4.964935
  C      -9.641332      4.929109      3.903771
  C     -10.112367      3.974859      3.028520
  C      -9.739595      2.617792      3.179573
  C      -8.899835      2.223208      4.200108
  C      -8.394444      3.180114      5.117259
  H      -2.893701      3.657264      8.088133
  H      -4.016548      2.924198      6.912930
  H      -3.019098      5.828640      6.734553
  H      -4.532442      5.277861      7.539476
  H      -7.233263      3.511447      2.181180
  H      -6.633016      7.067305     -0.647653
  H      -5.086402      9.032203     -0.700881
  H      -3.399068      9.342697      1.101448
  H      -3.216403      7.708130      2.952322
  H      -1.949610     -1.545200      5.316585
  H      -0.419932     -2.040872      4.578670
  H      -1.967647     -2.638756      2.953317
  H      -1.363346     -1.054328      2.355917
  H      -8.057150     -1.405778      3.289215
  H      -8.447482      1.394043     -0.343215
  H      -6.879987      2.920730     -1.551297
  H      -4.526813      3.158960     -0.795595
  H      -3.696743      1.896767      1.163476
  H      -4.638933     -0.089349      5.420834
  H      -3.938088     -1.208874      6.595390
  H      -5.958250     -0.457517      7.523410
  H      -4.715425      0.467190      8.427768
  H      -7.189499      5.892519      7.488876
  H      -9.910209      5.981816      3.811274
  H     -10.774344      4.263946      2.210833
  H     -10.113149      1.870973      2.477421
  H      -8.628283      1.178105      4.317817
  N      -0.916263      2.691595      3.810844
  H      -0.546925      3.345453      3.114489
97
Coordinates from ORCA-job orca E -6651.614048032588
  N      -2.126105      3.348806      6.103259
  Mo     -1.786087      1.690658      4.977545
  N      -2.891671      0.602520      6.361292
  C      -2.060600      0.286239      7.528445
  C      -0.994081      1.339965      7.801659
  N      -0.234924      1.700635      6.561149
  C       0.276551      3.101652      6.627755
  C      -0.897501      4.092744      6.379695
  C       0.846949      0.700116      6.280367
  C       0.704996      0.232482      4.826588
  N      -0.706073      0.032297      4.595035
  H      -0.649257      4.734863      5.520099
  H      -1.032051      4.745809      7.255290
  H       1.032836      3.202390      5.840409
  H       0.765113      3.263931      7.601800
  H       1.294956     -0.684061      4.662075
  H       1.086126      1.018076      4.148923
  H       0.692054     -0.155353      6.951040
  H       1.829317      1.141965      6.501082
  H      -2.662117      0.192417      8.450012
  H      -1.582918     -0.705983      7.381136
  H      -1.465143      2.253207      8.174721
  H      -0.285159      0.986873      8.567410
  C      -3.210219      3.654045      7.019084
  C      -3.787763      5.045676      6.754853
  O      -4.529256      5.061453      5.516611
  C      -3.908152      5.525820      4.417928
  O      -2.769932      5.960759      4.376096
  C      -4.844041      5.458815      3.234230
  N      -5.673089      4.423807      3.207104
  C      -6.535881      4.357781      2.162306
  N      -6.657598      5.218113      1.170508
  C      -5.808461      6.285753      1.180740
  C      -5.898752      7.243147      0.140637
  C      -5.057221      8.334387      0.134409
  C      -4.099972      8.512908      1.162816
  C      -3.984950      7.599203      2.189246
  C      -4.833297      6.461556      2.221060
  C      -1.228630     -1.308825      4.506125
  C      -1.898492     -1.562453      3.159967
  O      -3.318737     -1.175812      3.034024
  C      -3.820099      0.027268      3.131500
  O      -3.281151      1.063707      3.562978
  C      -5.238879      0.060673      2.625529
  N      -6.070143     -0.759533      3.244652
  C      -7.352632     -0.768700      2.788114
  N      -7.833620     -0.093153      1.763430
  C      -6.971683      0.738718      1.109708
  C      -7.427949      1.472231     -0.012432
  C      -6.563954      2.311903     -0.682002
  C      -5.218401      2.455029     -0.262832
  C      -4.742527      1.760049      0.827488
  C      -5.608351      0.886944      1.532678
  C      -4.142930     -0.137176      6.384101
  C      -5.176569      0.305647      7.423126
  O      -5.767343      1.579287      7.072525
  C      -6.967962      1.540872      6.446713
  O      -7.554678      0.514950      6.154627
  C      -7.483146      2.934641      6.175223
  N      -7.059644      3.886211      6.995127
  C      -7.519216      5.142578      6.768612
  N      -8.319336      5.539668      5.799630
  C      -8.764279      4.574253      4.945236
  C      -9.620683      4.950140      3.881148
  C     -10.093893      3.996711      3.006083
  C      -9.728322      2.638049      3.160237
  C      -8.893541      2.240854      4.183934
  C      -8.386203      3.196943      5.100942
  H      -2.891976      3.651997      8.082230
  H      -4.012560      2.919568      6.904506
  H      -3.012658      5.822892      6.726382
  H      -4.526501      5.275093      7.533124
  H      -7.208057      3.495713      2.158485
  H      -6.649573      7.087596     -0.634970
  H      -5.128692      9.073141     -0.665518
  H      -3.448150      9.387491      1.142232
  H      -3.244359      7.735589      2.975026
  H      -1.938378     -1.554514      5.316149
  H      -0.408741     -2.046208      4.575237
  H      -1.950484     -2.635613      2.942176
  H      -1.359579     -1.041022      2.358069
  H      -8.041848     -1.419561      3.332441
  H      -8.467861      1.349578     -0.317213
  H      -6.917832      2.882792     -1.541110
  H      -4.559452      3.134235     -0.804894
  H      -3.709667      1.886886      1.153674
  H      -4.636538     -0.092373      5.405264
  H      -3.943178     -1.210512      6.584836
  H      -5.967101     -0.452176      7.498377
  H      -4.726300      0.467642      8.411235
  H      -7.173631      5.906944      7.471385
  H      -9.883900      6.004035      3.785886
  H     -10.751657      4.287951      2.185769
  H     -10.102576      1.892349      2.457329
  H      -8.627732      1.194380      4.304245
  N      -0.898035      2.682929      3.812061
  H      -0.526356      3.327926      3.108744
97
Coordinates from ORCA-job orca E -6651.614063468920
  N      -2.125444      3.348551      6.104283
  Mo     -1.792896      1.688578      4.979600
  N      -2.891512      0.603535      6.370451
  C      -2.056685      0.290230      7.535676
  C      -0.985962      1.341857      7.801019
  N      -0.233361      1.699484      6.555907
  C       0.279857      3.100174      6.616784
  C      -0.894713      4.091743      6.373047
  C       0.845770      0.697463      6.270922
  C       0.696673      0.228670      4.818383
  N      -0.715555      0.028880      4.593545
  H      -0.650390      4.731576      5.510641
  H      -1.024158      4.746924      7.247834
  H       1.031926      3.198088      5.825112
  H       0.773621      3.264125      7.587907
  H       1.285581     -0.688189      4.651842
  H       1.074733      1.013509      4.138248
  H       0.692856     -0.157182      6.943101
  H       1.829948      1.137841      6.486611
  H      -2.655200      0.202593      8.459905
  H      -1.583436     -0.704574      7.391127
  H      -1.452264      2.256433      8.176967
  H      -0.273449      0.987254      8.562756
  C      -3.205709      3.657716      7.023517
  C      -3.783057      5.049561      6.757946
  O      -4.526266      5.064835      5.520621
  C      -3.907557      5.527587      4.419849
  O      -2.769072      5.961497      4.374098
  C      -4.847293      5.459381      3.239206
  N      -5.674858      4.423452      3.215489
  C      -6.541574      4.355991      2.173868
  N      -6.667778      5.215603      1.182356
  C      -5.819667      6.283975      1.188645
  C      -5.914297      7.239412      0.147298
  C      -5.073173      8.330906      0.136188
  C      -4.112918      8.511586      1.161263
  C      -3.993816      7.599844      2.188993
  C      -4.841034      6.461654      2.225315
  C      -1.238966     -1.312497      4.513429
  C      -1.913411     -1.572630      3.171125
  O      -3.331748     -1.179471      3.043345
  C      -3.830234      0.025109      3.137369
  O      -3.293244      1.060382      3.573793
  C      -5.244800      0.063981      2.620233
  N      -6.084341     -0.754736      3.230021
  C      -7.362441     -0.759022      2.760816
  N      -7.831295     -0.080597      1.732438
  C      -6.960279      0.749553      1.087951
  C      -7.402813      1.485476     -0.037836
  C      -6.529298      2.322991     -0.697900
  C      -5.187746      2.461576     -0.265018
  C      -4.725416      1.764296      0.829749
  C      -5.600912      0.892774      1.524877
  C      -4.141381     -0.138042      6.399409
  C      -5.174903      0.310315      7.435777
  O      -5.764448      1.582688      7.079139
  C      -6.965250      1.542010      6.453680
  O      -7.552105      0.515188      6.165017
  C      -7.481221      2.934504      6.178859
  N      -7.057634      3.888186      6.996165
  C      -7.518034      5.143682      6.767005
  N      -8.320134      5.537656      5.798258
  C      -8.764924      4.569874      4.946350
  C      -9.622764      4.942564      3.882288
  C     -10.094437      3.986904      3.008751
  C      -9.725503      2.629362      3.164250
  C      -8.889650      2.235034      4.188313
  C      -8.384587      3.193464      5.104199
  H      -2.882939      3.658703      8.085271
  H      -4.009356      2.923880      6.914156
  H      -3.007350      5.826130      6.727380
  H      -4.520894      5.280408      7.536791
  H      -7.211056      3.492129      2.171817
  H      -6.667573      7.082066     -0.625568
  H      -5.147551      9.068168     -0.664837
  H      -3.461720      9.386548      1.136841
  H      -3.250576      7.738373      2.971846
  H      -1.945054     -1.554056      5.327685
  H      -0.419065     -2.050037      4.581972
  H      -1.971128     -2.647139      2.961618
  H      -1.373714     -1.059627      2.364386
  H      -8.059159     -1.408421      3.297341
  H      -8.439702      1.366663     -0.353740
  H      -6.872744      2.896069     -1.559743
  H      -4.520795      3.139029     -0.799434
  H      -3.695542      1.887960      1.166433
  H      -4.635351     -0.101489      5.420459
  H      -3.939590     -1.209525      6.608081
  H      -5.966108     -0.446661      7.513128
  H      -4.725362      0.475802      8.423661
  H      -7.172016      5.910027      7.467415
  H      -9.887787      5.995868      3.785534
  H     -10.752903      4.275636      2.188132
  H     -10.097794      1.882504      2.461538
  H      -8.620827      1.189354      4.309767
  N      -0.911799      2.678169      3.806104
  H      -0.548244      3.324221      3.099562
97
Coordinates from ORCA-job orca E -6651.614072918402
  N      -2.124300      3.349200      6.104018
  Mo     -1.793875      1.688945      4.979129
  N      -2.891523      0.605249      6.371467
  C      -2.055242      0.292464      7.535977
  C      -0.983695      1.343682      7.799605
  N      -0.232069      1.699900      6.553412
  C       0.282143      3.100281      6.611862
  C      -0.892517      4.092066      6.369412
  C       0.845829      0.696854      6.267703
  C       0.695172      0.228419      4.815412
  N      -0.717268      0.028750      4.591827
  H      -0.649978      4.730961      5.505821
  H      -1.019807      4.748271      7.243765
  H       1.032660      3.196702      5.818552
  H       0.777914      3.265155      7.581805
  H       1.283914     -0.688403      4.648008
  H       1.072360      1.013413      4.134980
  H       0.692391     -0.157853      6.939662
  H       1.830671      1.136102      6.482673
  H      -2.652847      0.206024      8.461026
  H      -1.583263     -0.702875      7.391495
  H      -1.448904      2.258666      8.176025
  H      -0.270709      0.988617      8.560710
  C      -3.202548      3.658346      7.025424
  C      -3.782160      5.049377      6.760704
  O      -4.525246      5.063723      5.523273
  C      -3.906201      5.526382      4.422652
  O      -2.768424      5.962095      4.377738
  C      -4.844809      5.456430      3.241078
  N      -5.669302      4.418117      3.214750
  C      -6.535280      4.350392      2.172276
  N      -6.664337      5.212364      1.183317
  C      -5.818903      6.282787      1.192031
  C      -5.915541      7.239911      0.152457
  C      -5.075989      8.332653      0.143078
  C      -4.116170      8.513115      1.168562
  C      -3.995880      7.600282      2.195109
  C      -4.840991      6.460603      2.229214
  C      -1.240551     -1.312976      4.514492
  C      -1.916590     -1.574605      3.173531
  O      -3.334538     -1.179925      3.046172
  C      -3.832493      0.025122      3.139294
  O      -3.296050      1.060223      3.575967
  C      -5.246531      0.065083      2.621240
  N      -6.088246     -0.749909      3.232896
  C      -7.366668     -0.750338      2.764128
  N      -7.833765     -0.071586      1.735189
  C      -6.960073      0.754336      1.088621
  C      -7.400112      1.490024     -0.038264
  C      -6.523335      2.322470     -0.700457
  C      -5.181448      2.457740     -0.267613
  C      -4.721547      1.760772      0.828406
  C      -5.600151      0.893282      1.524739
  C      -4.140601     -0.137534      6.402118
  C      -5.175336      0.313590      7.435833
  O      -5.763929      1.585159      7.075045
  C      -6.967006      1.543500      6.453749
  O      -7.555264      0.516431      6.168919
  C      -7.483925      2.935317      6.177840
  N      -7.062528      3.889857      6.995244
  C      -7.524236      5.144692      6.764794
  N      -8.325097      5.537256      5.794392
  C      -8.767704      4.568379      4.942564
  C      -9.624510      4.939264      3.877012
  C     -10.094344      3.982272      3.003918
  C      -9.724589      2.625177      3.161336
  C      -8.889683      2.232713      4.186841
  C      -8.386390      3.192518      5.102131
  H      -2.877078      3.660412      8.086372
  H      -4.005645      2.923564      6.918282
  H      -3.007876      5.827463      6.730789
  H      -4.520368      5.278291      7.539713
  H      -7.203220      3.485454      2.169213
  H      -6.668507      7.082682     -0.620727
  H      -5.151335      9.071058     -0.656798
  H      -3.466370      9.389163      1.145454
  H      -3.252901      7.738891      2.978278
  H      -1.945738     -1.553416      5.329767
  H      -0.420449     -2.050322      4.582890
  H      -1.975918     -2.649365      2.965648
  H      -1.377236     -1.062917      2.365781
  H      -8.065221     -1.396753      3.301846
  H      -8.437316      1.375216     -0.354291
  H      -6.864774      2.894995     -1.563485
  H      -4.512080      3.131990     -0.803039
  H      -3.691271      1.881269      1.165212
  H      -4.633758     -0.105796      5.422434
  H      -3.937690     -1.207865      6.615632
  H      -5.966953     -0.443020      7.513029
  H      -4.727305      0.480335      8.424235
  H      -7.180299      5.911842      7.465311
  H      -9.890114      5.992286      3.778826
  H     -10.752068      4.269548      2.182201
  H     -10.095859      1.877198      2.459249
  H      -8.620168      1.187473      4.309983
  N      -0.915565      2.676680      3.802148
  H      -0.554697      3.320063      3.091721
97
Coordinates from ORCA-job orca E -6651.614081274811
  N      -2.126051      3.349093      6.105828
  Mo     -1.793712      1.690411      4.979310
  N      -2.893111      0.604545      6.368329
  C      -2.056802      0.291153      7.532993
  C      -0.986262      1.342868      7.799343
  N      -0.232915      1.700981      6.554675
  C       0.280413      3.101658      6.614483
  C      -0.894572      4.092686      6.370781
  C       0.845703      0.698853      6.268921
  C       0.696647      0.232166      4.816087
  N      -0.715431      0.031394      4.591171
  H      -0.652522      4.730636      5.506370
  H      -1.022255      4.749867      7.244350
  H       1.031954      3.198726      5.822230
  H       0.774743      3.266448      7.585168
  H       1.286500     -0.683854      4.648158
  H       1.073503      1.018361      4.136786
  H       0.691795     -0.156903      6.939455
  H       1.830160      1.138170      6.485508
  H      -2.655165      0.203077      8.457506
  H      -1.584213     -0.703623      7.387406
  H      -1.452390      2.256956      8.176710
  H      -0.274332      0.986786      8.561001
  C      -3.204167      3.657342      7.027464
  C      -3.786104      5.047442      6.763418
  O      -4.526295      5.061578      5.524376
  C      -3.905938      5.526621      4.425603
  O      -2.769223      5.965304      4.383444
  C      -4.842219      5.454982      3.242350
  N      -5.660784      4.412124      3.211333
  C      -6.524100      4.342626      2.166644
  N      -6.655647      5.206683      1.179834
  C      -5.816568      6.282140      1.193758
  C      -5.916420      7.241861      0.156866
  C      -5.082795      8.339267      0.152573
  C      -4.126270      8.521993      1.180777
  C      -4.003452      7.606971      2.205084
  C      -4.842358      6.462534      2.233830
  C      -1.237041     -1.310945      4.511435
  C      -1.912344     -1.570360      3.169727
  O      -3.331379     -1.178858      3.044361
  C      -3.830632      0.025844      3.138346
  O      -3.293752      1.061127      3.573584
  C      -5.246074      0.063425      2.623955
  N      -6.086515     -0.746238      3.244207
  C      -7.366875     -0.746969      2.780423
  N      -7.837115     -0.073219      1.749799
  C      -6.964451      0.746424      1.093984
  C      -7.407602      1.475564     -0.035927
  C      -6.531409      2.301050     -0.707617
  C      -5.187655      2.436910     -0.280714
  C      -4.724779      1.746357      0.818221
  C      -5.602526      0.885330      1.523602
  C      -4.140907     -0.140346      6.397548
  C      -5.178507      0.309804      7.428581
  O      -5.764312      1.582374      7.067093
  C      -6.972528      1.544794      6.455401
  O      -7.568644      0.520346      6.177764
  C      -7.484258      2.938378      6.179436
  N      -7.061583      3.891009      6.998299
  C      -7.517882      5.147661      6.766564
  N      -8.313691      5.543555      5.793333
  C      -8.757583      4.576413      4.940127
  C      -9.609076      4.950460      3.871398
  C     -10.080117      3.995013      2.997235
  C      -9.717113      2.636326      3.156731
  C      -8.887476      2.240955      4.185295
  C      -8.382815      3.199059      5.101427
  H      -2.877806      3.660192      8.088129
  H      -4.006236      2.921509      6.920434
  H      -3.013575      5.827439      6.736742
  H      -4.526727      5.273150      7.541054
  H      -7.186599      3.473625      2.159584
  H      -6.666758      7.082901     -0.618505
  H      -5.160396      9.079592     -0.645307
  H      -3.481162      9.401598      1.161493
  H      -3.262760      7.747265      2.990103
  H      -1.943003     -1.553308      5.325503
  H      -0.416183     -2.047417      4.579442
  H      -1.969325     -2.644625      2.958556
  H      -1.374378     -1.054405      2.363815
  H      -8.064268     -1.388562      3.324970
  H      -8.446142      1.361092     -0.347749
  H      -6.874903      2.867882     -1.573614
  H      -4.518944      3.106267     -0.823047
  H      -3.692973      1.867008      1.150332
  H      -4.632340     -0.111642      5.416797
  H      -3.936287     -1.209870      6.613597
  H      -5.971075     -0.446319      7.500896
  H      -4.733813      0.473460      8.419049
  H      -7.173366      5.913376      7.468371
  H      -9.869634      6.004609      3.771800
  H     -10.733912      4.284690      2.173226
  H     -10.089690      1.889371      2.454231
  H      -8.623301      1.194646      4.310312
  N      -0.917660      2.678609      3.801368
  H      -0.559229      3.318592      3.086648
97
Coordinates from ORCA-job orca E -6651.614088517939
  N      -2.125660      3.348172      6.105991
  Mo     -1.793771      1.689665      4.979407
  N      -2.894758      0.603994      6.366584
  C      -2.058390      0.292443      7.532096
  C      -0.986918      1.343625      7.798233
  N      -0.232363      1.700905      6.553942
  C       0.281108      3.101613      6.612655
  C      -0.893696      4.092246      6.367289
  C       0.846098      0.698606      6.268827
  C       0.697343      0.232554      4.815846
  N      -0.714699      0.030730      4.591106
  H      -0.652823      4.727302      5.500420
  H      -1.020139      4.752285      7.238893
  H       1.033094      3.197711      5.820678
  H       0.774994      3.267315      7.583394
  H       1.287944     -0.682950      4.647696
  H       1.073585      1.019194      4.136652
  H       0.691474     -0.157456      6.938853
  H       1.830527      1.137581      6.486266
  H      -2.657387      0.205974      8.456452
  H      -1.586461     -0.702716      7.387855
  H      -1.452201      2.258113      8.175378
  H      -0.275903      0.986789      8.560420
  C      -3.201477      3.658072      7.029384
  C      -3.783692      5.047909      6.764709
  O      -4.524124      5.062545      5.525855
  C      -3.903543      5.527192      4.427003
  O      -2.766769      5.965584      4.384877
  C      -4.839767      5.455347      3.243653
  N      -5.652433      4.408071      3.207761
  C      -6.514157      4.338181      2.161847
  N      -6.650317      5.205530      1.178605
  C      -5.817689      6.285688      1.197844
  C      -5.922324      7.249252      0.165020
  C      -5.094071      8.350644      0.165521
  C      -4.138584      8.533643      1.194585
  C      -4.011570      7.615304      2.215388
  C      -4.844957      6.466776      2.239153
  C      -1.234779     -1.312390      4.511392
  C      -1.910600     -1.571755      3.169781
  O      -3.330696     -1.182983      3.046008
  C      -3.830698      0.021700      3.140036
  O      -3.292722      1.056803      3.573767
  C      -5.247096      0.057025      2.628367
  N      -6.085527     -0.752744      3.251551
  C      -7.366850     -0.755445      2.789880
  N      -7.839689     -0.082197      1.759957
  C      -6.968874      0.737367      1.101371
  C      -7.414339      1.465851     -0.028257
  C      -6.539130      2.289803     -0.703144
  C      -5.194301      2.425421     -0.279780
  C      -4.729170      1.735930      0.818865
  C      -5.606029      0.876693      1.527490
  C      -4.141351     -0.142712      6.395752
  C      -5.182084      0.309620      7.422477
  O      -5.764474      1.582525      7.056523
  C      -6.978228      1.548129      6.455636
  O      -7.582741      0.526063      6.187801
  C      -7.485233      2.942951      6.177635
  N      -7.066179      3.894401      6.999684
  C      -7.520640      5.151650      6.766351
  N      -8.310812      5.548857      5.789106
  C      -8.750606      4.582714      4.932589
  C      -9.595749      4.957656      3.859124
  C     -10.062313      4.002747      2.981966
  C      -9.701578      2.643571      3.143115
  C      -8.878402      2.247603      4.176483
  C      -8.377986      3.205112      5.095333
  H      -2.872059      3.663485      8.089141
  H      -4.003652      2.921946      6.925490
  H      -3.011038      5.827791      6.738367
  H      -4.524277      5.273125      7.542414
  H      -7.171812      3.465428      2.150830
  H      -6.671730      7.089902     -0.611147
  H      -5.174952      9.093836     -0.629363
  H      -3.497656      9.416371      1.178898
  H      -3.271593      7.756196      3.001020
  H      -1.940520     -1.555824      5.325452
  H      -0.413019     -2.047764      4.579255
  H      -1.966016     -2.645860      2.957343
  H      -1.374167     -1.053518      2.364308
  H      -8.062444     -1.398015      3.336284
  H      -8.453381      1.352068     -0.338247
  H      -6.884243      2.855087     -1.569543
  H      -4.526328      3.093517     -0.824550
  H      -3.696465      1.856345      1.148343
  H      -4.630765     -0.119717      5.413875
  H      -3.935249     -1.210793      6.617392
  H      -5.976005     -0.445402      7.491539
  H      -4.741169      0.472522      8.414810
  H      -7.180266      5.916503      7.471096
  H      -9.855046      6.012019      3.758443
  H     -10.711341      4.293130      2.154441
  H     -10.070805      1.897071      2.438396
  H      -8.616578      1.200962      4.303548
  N      -0.923312      2.676600      3.796506
  H      -0.570503      3.311478      3.074430
97
Coordinates from ORCA-job orca E -6651.614095908904
  N      -2.128063      3.347750      6.108725
  Mo     -1.794982      1.690391      4.981177
  N      -2.896565      0.602801      6.365865
  C      -2.059407      0.291737      7.531242
  C      -0.987660      1.342917      7.797940
  N      -0.232930      1.701832      6.554088
  C       0.279191      3.103033      6.614156
  C      -0.896338      4.092850      6.368712
  C       0.846323      0.700678      6.268262
  C       0.697381      0.235629      4.815012
  N      -0.714697      0.032545      4.591232
  H      -0.656495      4.727046      5.500939
  H      -1.022546      4.753836      7.239624
  H       1.031625      3.200642      5.822772
  H       0.772333      3.268285      7.585341
  H       1.288812     -0.679182      4.645984
  H       1.072583      1.022999      4.136047
  H       0.692351     -0.156018      6.937650
  H       1.830342      1.140384      6.486096
  H      -2.658208      0.204734      8.455643
  H      -1.586929     -0.703074      7.386399
  H      -1.452741      2.257095      8.175866
  H      -0.276676      0.985274      8.559775
  C      -3.203986      3.657741      7.031951
  C      -3.787623      5.046706      6.766075
  O      -4.525735      5.059975      5.525905
  C      -3.904246      5.527758      4.428887
  O      -2.768551      5.969195      4.389601
  C      -4.837476      5.455006      3.243446
  N      -5.646187      4.404668      3.203448
  C      -6.504544      4.333427      2.154943
  N      -6.640993      5.202020      1.172618
  C      -5.813182      6.285965      1.196792
  C      -5.919505      7.252312      0.166611
  C      -5.097232      8.358211      0.173260
  C      -4.145534      8.543036      1.205598
  C      -4.016599      7.621778      2.223567
  C      -4.844380      6.468897      2.241419
  C      -1.233601     -1.310961      4.509737
  C      -1.907953     -1.570452      3.167299
  O      -3.328503     -1.183545      3.042307
  C      -3.830235      0.020268      3.139764
  O      -3.293429      1.054947      3.575364
  C      -5.247275      0.054051      2.629188
  N      -6.085540     -0.751900      3.257627
  C      -7.367502     -0.755952      2.797937
  N      -7.841853     -0.086420      1.766442
  C      -6.971879      0.729719      1.103168
  C      -7.419726      1.455012     -0.027624
  C      -6.545589      2.276237     -0.707166
  C      -5.199331      2.411501     -0.288011
  C      -4.731766      1.725002      0.811495
  C      -5.607735      0.869238      1.525372
  C      -4.142068     -0.145413      6.394548
  C      -5.184292      0.306551      7.419834
  O      -5.764279      1.580293      7.053022
  C      -6.981311      1.549244      6.458946
  O      -7.592619      0.529494      6.197978
  C      -7.482644      2.945573      6.178491
  N      -7.061262      3.896376      6.999998
  C      -7.511764      5.154825      6.764853
  N      -8.299766      5.553437      5.786505
  C      -8.741566      4.587861      4.930321
  C      -9.584653      4.963911      3.855624
  C     -10.052694      4.009349      2.978909
  C      -9.695607      2.649306      3.141441
  C      -8.874433      2.252377      4.175985
  C      -8.372928      3.209454      5.094609
  H      -2.874490      3.664430      8.091681
  H      -4.005570      2.920886      6.928424
  H      -3.016239      5.827842      6.741467
  H      -4.530032      5.270517      7.542544
  H      -7.158893      3.458253      2.140465
  H      -6.665849      7.091619     -0.612228
  H      -5.179891      9.103599     -0.619388
  H      -3.509187      9.429133      1.194693
  H      -3.279764      7.764084      3.011843
  H      -1.940388     -1.555213      5.322764
  H      -0.411393     -2.045643      4.578639
  H      -1.961839     -2.644557      2.954444
  H      -1.371446     -1.051500      2.362295
  H      -8.062381     -1.395544      3.348281
  H      -8.459843      1.341129     -0.334453
  H      -6.892509      2.839027     -1.574475
  H      -4.532169      3.077122     -0.836799
  H      -3.698064      1.845634      1.137695
  H      -4.630629     -0.123989      5.412326
  H      -3.934793     -1.212992      6.617444
  H      -5.979200     -0.447592      7.486668
  H      -4.744982      0.468013      8.413123
  H      -7.168715      5.919541      7.468475
  H      -9.841224      6.018825      3.753659
  H     -10.700191      4.300699      2.150512
  H     -10.066172      1.903036      2.437204
  H      -8.615815      1.205027      4.304463
  N      -0.930912      2.678507      3.794895
  H      -0.584291      3.311737      3.068473
97
Coordinates from ORCA-job orca E -6651.614102823800
  N      -2.130061      3.348328      6.111416
  Mo     -1.796341      1.691730      4.982728
  N      -2.898003      0.601984      6.364938
  C      -2.060107      0.290754      7.529867
  C      -0.988440      1.342048      7.797315
  N      -0.233619      1.702945      6.553926
  C       0.277371      3.104450      6.615835
  C      -0.898540      4.093856      6.371085
  C       0.846558      0.702983      6.267199
  C       0.697201      0.239128      4.813524
  N      -0.714945      0.034934      4.591136
  H      -0.659092      4.728181      5.503273
  H      -1.024566      4.754694      7.242120
  H       1.030090      3.203858      5.824928
  H       0.770182      3.268691      7.587369
  H       1.289316     -0.674951      4.642963
  H       1.071210      1.027466      4.135048
  H       0.693439     -0.154302      6.935991
  H       1.830108      1.143588      6.485329
  H      -2.658533      0.202333      8.454256
  H      -1.586596     -0.703432      7.383676
  H      -1.453772      2.255905      8.175753
  H      -0.277327      0.983956      8.558771
  C      -3.205919      3.658479      7.034774
  C      -3.788453      5.047922      6.768353
  O      -4.526097      5.062154      5.527922
  C      -3.903760      5.530371      4.431391
  O      -2.767999      5.971760      4.392977
  C      -4.835466      5.457921      3.244924
  N      -5.645172      4.408279      3.204918
  C      -6.501361      4.336270      2.154967
  N      -6.634993      5.203172      1.170684
  C      -5.806954      6.286877      1.195338
  C      -5.911126      7.252521      0.164245
  C      -5.089472      8.358718      0.171999
  C      -4.139740      8.544521      1.205994
  C      -4.012318      7.623634      2.224476
  C      -4.839994      6.470597      2.241629
  C      -1.232790     -1.308683      4.507056
  C      -1.904725     -1.567945      3.163270
  O      -3.325618     -1.183007      3.036422
  C      -3.830099      0.019236      3.138651
  O      -3.295502      1.053494      3.577531
  C      -5.247816      0.051216      2.629398
  N      -6.085180     -0.754088      3.259973
  C      -7.367418     -0.760320      2.801286
  N      -7.843363     -0.092177      1.769462
  C      -6.974824      0.724359      1.105028
  C      -7.424598      1.449827     -0.025050
  C      -6.551973      2.271751     -0.705620
  C      -5.204880      2.406830     -0.289009
  C      -4.735392      1.720382      0.809560
  C      -5.610012      0.864490      1.524913
  C      -4.142923     -0.146921      6.393411
  C      -5.185068      0.304867      7.418846
  O      -5.764533      1.578744      7.051565
  C      -6.982502      1.548293      6.459810
  O      -7.595586      0.529098      6.201045
  C      -7.482602      2.945103      6.178877
  N      -7.060902      3.895578      7.000572
  C      -7.511123      5.154228      6.765414
  N      -8.298830      5.553158      5.787067
  C      -8.740464      4.587937      4.930386
  C      -9.583063      4.964173      3.855399
  C     -10.051135      4.009701      2.978629
  C      -9.694494      2.649497      3.141097
  C      -8.873377      2.252435      4.175667
  C      -8.372147      3.209466      5.094520
  H      -2.876828      3.665000      8.094641
  H      -4.007934      2.921963      6.931285
  H      -3.016410      5.828351      6.744013
  H      -4.530909      5.272504      7.544641
  H      -7.156344      3.461594      2.140117
  H      -6.655802      7.090984     -0.616032
  H      -5.171056      9.103791     -0.621066
  H      -3.503634      9.430784      1.195982
  H      -3.277020      7.766352      3.014094
  H      -1.940400     -1.554720      5.318844
  H      -0.410038     -2.042725      4.576570
  H      -1.956679     -2.642002      2.949693
  H      -1.367651     -1.048427      2.358972
  H      -8.061071     -1.400211      3.352921
  H      -8.465270      1.335594     -0.329852
  H      -6.900673      2.835066     -1.571838
  H      -4.539046      3.072718     -0.839092
  H      -3.701201      1.841084      1.134218
  H      -4.631639     -0.124706      5.411380
  H      -3.935157     -1.214540      6.615423
  H      -5.980398     -0.448744      7.486214
  H      -4.745446      0.466659      8.411949
  H      -7.168242      5.918610      7.469493
  H      -9.839614      6.019085      3.753296
  H     -10.698256      4.301303      2.150013
  H     -10.065299      1.903328      2.436911
  H      -8.615044      1.204911      4.304085
  N      -0.938601      2.681563      3.793380
  H      -0.597850      3.313679      3.063297
97
Coordinates from ORCA-job orca E -6651.614029813011
  N      -2.128104      3.350191      6.120608
  Mo     -1.799039      1.695058      4.988110
  N      -2.897263      0.602374      6.369894
  C      -2.055524      0.289948      7.531851
  C      -0.982231      1.340338      7.797089
  N      -0.230793      1.703017      6.551907
  C       0.280912      3.104160      6.615489
  C      -0.895282      4.094799      6.376862
  C       0.848251      0.703092      6.259901
  C       0.693152      0.241734      4.805878
  N      -0.720015      0.038694      4.589208
  H      -0.658344      4.730317      5.509208
  H      -1.017509      4.754252      7.249448
  H       1.031221      3.205658      5.822542
  H       0.776964      3.265650      7.585842
  H       1.284027     -0.672294      4.630870
  H       1.065011      1.031179      4.127527
  H       0.697255     -0.155015      6.928057
  H       1.832516      1.143417      6.475308
  H      -2.650759      0.200128      8.457992
  H      -1.581985     -0.703865      7.382574
  H      -1.445927      2.254305      8.177488
  H      -0.268881      0.981066      8.555829
  C      -3.201457      3.659787      7.047420
  C      -3.783817      5.049752      6.783022
  O      -4.524951      5.064251      5.544692
  C      -3.905084      5.532598      4.446708
  O      -2.768768      5.972450      4.405478
  C      -4.839574      5.463847      3.262483
  N      -5.657547      4.420206      3.227755
  C      -6.516257      4.350726      2.179832
  N      -6.644295      5.214720      1.191997
  C      -5.808393      6.292738      1.211653
  C      -5.907730      7.256405      0.178108
  C      -5.080496      8.358448      0.182524
  C      -4.128691      8.541994      1.215135
  C      -4.004937      7.622277      2.235144
  C      -4.838863      6.473615      2.256147
  C      -1.239311     -1.303833      4.500863
  C      -1.911668     -1.560326      3.156638
  O      -3.332528     -1.175384      3.031317
  C      -3.838988      0.024892      3.144275
  O      -3.305591      1.057279      3.588569
  C      -5.259551      0.057760      2.642149
  N      -6.094479     -0.745231      3.278660
  C      -7.379185     -0.750995      2.827716
  N      -7.860973     -0.083314      1.798422
  C      -6.996095      0.732638      1.129178
  C      -7.453421      1.460268      0.003593
  C      -6.585535      2.283692     -0.681106
  C      -5.235093      2.416601     -0.274251
  C      -4.758136      1.727724      0.819460
  C      -5.628081      0.871113      1.539653
  C      -4.141437     -0.147350      6.400431
  C      -5.183157      0.306827      7.425172
  O      -5.763570      1.578446      7.051527
  C      -6.978130      1.543495      6.453601
  O      -7.588525      0.522263      6.196558
  C      -7.473788      2.938299      6.154699
  N      -7.053730      3.896599      6.968057
  C      -7.498902      5.153843      6.716294
  N      -8.279171      5.544195      5.728672
  C      -8.718360      4.570927      4.879862
  C      -9.552737      4.937726      3.795296
  C     -10.018139      3.974979      2.926196
  C      -9.666656      2.615600      3.105851
  C      -8.853195      2.227428      4.149926
  C      -8.355320      3.193230      5.061535
  H      -2.870431      3.664476      8.106675
  H      -4.004348      2.923936      6.945173
  H      -3.011449      5.829712      6.756125
  H      -4.523673      5.275293      7.561690
  H      -7.178661      3.481661      2.169490
  H      -6.653972      7.096806     -0.601102
  H      -5.159331      9.102230     -0.612040
  H      -3.488098      9.424972      1.202803
  H      -3.268402      7.762646      3.023961
  H      -1.946631     -1.551599      5.312339
  H      -0.417197     -2.038877      4.568397
  H      -1.963129     -2.634071      2.941300
  H      -1.375049     -1.040334      2.352305
  H      -8.070011     -1.389175      3.384171
  H      -8.496735      1.346633     -0.292991
  H      -6.940453      2.849878     -1.542880
  H      -4.573270      3.083273     -0.828224
  H      -3.721627      1.847101      1.137143
  H      -4.630719     -0.125198      5.418795
  H      -3.933275     -1.214782      6.622608
  H      -5.977970     -0.446808      7.497360
  H      -4.742696      0.474737      8.416879
  H      -7.156496      5.925092      7.413114
  H      -9.805496      5.992147      3.679542
  H     -10.658754      4.259451      2.090067
  H     -10.035401      1.862791      2.407685
  H      -8.598418      1.180560      4.290921
  N      -0.951376      2.687576      3.793880
  H      -0.620017      3.320358      3.060186
97
Coordinates from ORCA-job orca E -6651.614099895828
  N      -2.133183      3.351096      6.120860
  Mo     -1.797784      1.697891      4.986894
  N      -2.899332      0.601261      6.362339
  C      -2.060714      0.287266      7.526110
  C      -0.990687      1.339326      7.797634
  N      -0.235035      1.706095      6.556098
  C       0.274160      3.107910      6.623908
  C      -0.902474      4.097103      6.382345
  C       0.847155      0.708792      6.266253
  C       0.698036      0.250048      4.810803
  N      -0.713902      0.044316      4.589233
  H      -0.663215      4.734130      5.516405
  H      -1.028719      4.755072      7.255478
  H       1.027289      3.211759      5.833939
  H       0.766470      3.268686      7.596288
  H       1.291522     -0.662216      4.635477
  H       1.070255      1.041936      4.135512
  H       0.695456     -0.150859      6.932217
  H       1.829719      1.150737      6.486015
  H      -2.658905      0.194025      8.450017
  H      -1.584860     -0.705257      7.375880
  H      -1.457905      2.251609      8.178015
  H      -0.279564      0.979949      8.558394
  C      -3.209814      3.657973      7.044642
  C      -3.792993      5.047261      6.778429
  O      -4.529553      5.060932      5.537358
  C      -3.905573      5.527641      4.440932
  O      -2.769793      5.969230      4.403481
  C      -4.833698      5.451268      3.252100
  N      -5.648407      4.405146      3.217810
  C      -6.500843      4.327839      2.165385
  N      -6.625631      5.186199      1.172378
  C      -5.792745      6.266365      1.191147
  C      -5.888158      7.223546      0.151331
  C      -5.063185      8.327156      0.153813
  C      -4.118021      8.518902      1.190958
  C      -3.998431      7.605856      2.217383
  C      -4.829761      6.455505      2.240288
  C      -1.229525     -1.299058      4.494902
  C      -1.894899     -1.553246      3.146815
  O      -3.316476     -1.172862      3.017384
  C      -3.827736      0.025134      3.132516
  O      -3.299097      1.057945      3.581576
  C      -5.247401      0.053839      2.627934
  N      -6.079379     -0.757253      3.257889
  C      -7.362451     -0.769218      2.802309
  N      -7.844646     -0.099901      1.774052
  C      -6.982391      0.724936      1.111790
  C      -7.439519      1.455193     -0.012210
  C      -6.573805      2.286533     -0.690082
  C      -5.225729      2.425558     -0.277565
  C      -4.749137      1.734510      0.814834
  C      -5.616860      0.869688      1.527888
  C      -4.144421     -0.147173      6.389254
  C      -5.185273      0.303828      7.416362
  O      -5.764908      1.578016      7.049747
  C      -6.980602      1.547389      6.453653
  O      -7.591317      0.527895      6.190556
  C      -7.481855      2.944604      6.175002
  N      -7.059497      3.893890      6.997749
  C      -7.510356      5.152813      6.764998
  N      -8.298427      5.553179      5.787654
  C      -8.740479      4.589304      4.929716
  C      -9.583604      4.967164      3.855788
  C     -10.053254      4.013822      2.978608
  C      -9.697398      2.653284      3.139410
  C      -8.875245      2.254491      4.172666
  C      -8.372473      3.210482      5.091859
  H      -2.882361      3.662660      8.105021
  H      -4.011192      2.920853      6.939669
  H      -3.021205      5.827919      6.753854
  H      -4.535693      5.272287      7.554422
  H      -7.161132      3.457074      2.155955
  H      -6.629337      7.057513     -0.631364
  H      -5.138799      9.065976     -0.645681
  H      -3.479261      9.403187      1.177098
  H      -3.266778      7.752290      3.009677
  H      -1.939494     -1.551484      5.302505
  H      -0.405733     -2.032241      4.563627
  H      -1.941571     -2.626405      2.927412
  H      -1.356699     -1.028576      2.346626
  H      -8.051266     -1.414748      3.353309
  H      -8.480857      1.336883     -0.313369
  H      -6.928802      2.854789     -1.550449
  H      -4.565882      3.098579     -0.826168
  H      -3.714537      1.857925      1.137349
  H      -4.633750     -0.119742      5.407694
  H      -3.937436     -1.215806      6.606473
  H      -5.980879     -0.449241      7.485878
  H      -4.743974      0.466762      8.408557
  H      -7.167139      5.915913      7.470307
  H      -9.839815      6.022247      3.754606
  H     -10.700648      4.306758      2.150668
  H     -10.069733      1.908034      2.435075
  H      -8.616994      1.206746      4.299243
  N      -0.949232      2.693476      3.795733
  H      -0.618557      3.325979      3.061435
97
Coordinates from ORCA-job orca E -6651.613398703537
  N      -2.116738      3.347233      6.088467
  Mo     -1.782548      1.681079      4.974302
  N      -2.897338      0.605903      6.357133
  C      -2.066703      0.302537      7.529945
  C      -0.993738      1.353302      7.796514
  N      -0.229037      1.700709      6.555421
  C       0.287493      3.100682      6.605773
  C      -0.883532      4.091311      6.343608
  C       0.849046      0.694497      6.284020
  C       0.707735      0.220093      4.833484
  N      -0.703375      0.017684      4.603141
  H      -0.639048      4.714019      5.468862
  H      -1.010693      4.763232      7.206009
  H       1.045052      3.187795      5.818016
  H       0.775135      3.273772      7.578316
  H       1.298692     -0.696805      4.674435
  H       1.088147      1.002219      4.151098
  H       0.688140     -0.157414      6.957987
  H       1.832996      1.132704      6.505125
  H      -2.671818      0.224989      8.451444
  H      -1.597065     -0.694782      7.396169
  H      -1.458432      2.271041      8.165626
  H      -0.289424      0.998139      8.565795
  C      -3.189528      3.665694      7.011698
  C      -3.765551      5.057736      6.745799
  O      -4.513141      5.076011      5.511451
  C      -3.895412      5.528934      4.406417
  O      -2.751757      5.947524      4.352732
  C      -4.851767      5.490741      3.237433
  N      -5.692159      4.465465      3.205319
  C      -6.576516      4.431814      2.176369
  N      -6.710199      5.315483      1.207415
  C      -5.848575      6.372585      1.222379
  C      -5.948321      7.351498      0.203591
  C      -5.090150      8.429887      0.200087
  C      -4.109600      8.574093      1.211555
  C      -3.987522      7.640651      2.219184
  C      -4.850907      6.514642      2.245824
  C      -1.223221     -1.326287      4.530295
  C      -1.890790     -1.595130      3.186161
  O      -3.310705     -1.208797      3.051374
  C      -3.809653     -0.002330      3.133841
  O      -3.270878      1.034237      3.562232
  C      -5.221158      0.030897      2.609253
  N      -6.070976     -0.756073      3.246363
  C      -7.347917     -0.762543      2.771850
  N      -7.805541     -0.114456      1.719296
  C      -6.921893      0.678861      1.045546
  C      -7.349527      1.376084     -0.110428
  C      -6.459188      2.168567     -0.803065
  C      -5.116983      2.304154     -0.371587
  C      -4.669433      1.646085      0.753453
  C      -5.562445      0.820072      1.481123
  C      -4.143628     -0.141433      6.385306
  C      -5.189496      0.314239      7.405238
  O      -5.770753      1.586243      7.033621
  C      -6.999216      1.555021      6.462503
  O      -7.619266      0.535886      6.220414
  C      -7.511004      2.951035      6.200868
  N      -7.083462      3.897252      7.024426
  C      -7.546917      5.154545      6.808123
  N      -8.354094      5.556097      5.846696
  C      -8.804362      4.594650      4.990223
  C      -9.669765      4.973349      3.934331
  C     -10.147284      4.022444      3.058632
  C      -9.778488      2.663616      3.203969
  C      -8.936320      2.264509      4.220459
  C      -8.423478      3.217689      5.136438
  H      -2.855827      3.674881      8.070168
  H      -3.994854      2.932631      6.912838
  H      -2.988502      5.833175      6.715544
  H      -4.501051      5.287687      7.526697
  H      -7.259313      3.578190      2.170707
  H      -6.717701      7.222679     -0.558520
  H      -5.166231      9.184488     -0.584446
  H      -3.445357      9.439370      1.193024
  H      -3.228512      7.752391      2.991278
  H      -1.935757     -1.562454      5.340835
  H      -0.402415     -2.061302      4.610425
  H      -1.944033     -2.670561      2.979732
  H      -1.350075     -1.080177      2.381462
  H      -8.053636     -1.384717      3.329417
  H      -8.386230      1.263198     -0.428178
  H      -6.789928      2.707647     -1.691599
  H      -4.436614      2.947036     -0.931068
  H      -3.638489      1.766288      1.088654
  H      -4.628801     -0.128853      5.401224
  H      -3.936092     -1.206908      6.617578
  H      -5.983585     -0.440943      7.470722
  H      -4.753779      0.477157      8.399961
  H      -7.197687      5.915599      7.512636
  H      -9.935164      6.027279      3.845687
  H     -10.812363      4.315656      2.244971
  H     -10.157042      1.920248      2.500914
  H      -8.669842      1.218041      4.337350
  N      -0.914452      2.655066      3.779494
  H      -0.570411      3.273921      3.039363
97
Coordinates from ORCA-job orca E -6651.614033047465
  N      -2.124273      3.352160      6.110185
  Mo     -1.796523      1.693292      4.982923
  N      -2.896962      0.605863      6.367080
  C      -2.056102      0.295503      7.530386
  C      -0.982337      1.345666      7.794428
  N      -0.229457      1.704287      6.549125
  C       0.284087      3.104918      6.608355
  C      -0.890671      4.095961      6.364605
  C       0.848569      0.702339      6.260802
  C       0.694596      0.237424      4.808041
  N      -0.718392      0.034679      4.590105
  H      -0.652434      4.727439      5.494410
  H      -1.012893      4.759291      7.234284
  H       1.035367      3.201953      5.815780
  H       0.779122      3.269579      7.578671
  H       1.285151     -0.677432      4.636312
  H       1.067597      1.024924      4.127942
  H       0.695774     -0.154083      6.930767
  H       1.833318      1.141696      6.475979
  H      -2.652443      0.209082      8.456359
  H      -1.584411     -0.699495      7.384407
  H      -1.445407      2.260467      8.173238
  H      -0.270164      0.986857      8.554581
  C      -3.198017      3.666312      7.034565
  C      -3.775306      5.058025      6.768721
  O      -4.509137      5.076306      5.526139
  C      -3.882457      5.547111      4.433300
  O      -2.746594      5.988725      4.400721
  C      -4.810004      5.480026      3.243225
  N      -5.619904      4.430835      3.195670
  C      -6.473327      4.364085      2.142921
  N      -6.602967      5.235685      1.162186
  C      -5.773925      6.318614      1.194181
  C      -5.873460      7.288460      0.166567
  C      -5.051007      8.394152      0.181853
  C      -4.105430      8.575439      1.220495
  C      -3.982667      7.650329      2.235740
  C      -4.810706      6.497420      2.244707
  C      -1.238059     -1.308260      4.507507
  C      -1.912565     -1.567745      3.164907
  O      -3.333706     -1.183023      3.041576
  C      -3.837419      0.019393      3.145548
  O      -3.300749      1.053272      3.582588
  C      -5.257822      0.051592      2.643637
  N      -6.092313     -0.749644      3.282947
  C      -7.377517     -0.755839      2.832691
  N      -7.859082     -0.091782      1.801090
  C      -6.993687      0.720806      1.127661
  C      -7.449995      1.441763     -0.002410
  C      -6.580755      2.259607     -0.692246
  C      -5.230644      2.394650     -0.285246
  C      -4.754871      1.712327      0.813255
  C      -5.625963      0.860861      1.538108
  C      -4.140222     -0.145698      6.398135
  C      -5.184578      0.307033      7.420753
  O      -5.770382      1.575829      7.045825
  C      -6.988239      1.535174      6.454238
  O      -7.593579      0.510831      6.197523
  C      -7.498485      2.927331      6.168549
  N      -7.087499      3.882745      6.989902
  C      -7.548337      5.136966      6.751684
  N      -8.337264      5.527302      5.770848
  C      -8.768551      4.556762      4.914883
  C      -9.612629      4.923717      3.837876
  C     -10.070608      3.963672      2.961785
  C      -9.701657      2.607142      3.126847
  C      -8.878661      2.219052      4.163403
  C      -8.388094      3.181944      5.081897
  H      -2.868350      3.671283      8.094275
  H      -4.002906      2.932938      6.931289
  H      -3.000644      5.835989      6.747235
  H      -4.518906      5.284232      7.543407
  H      -7.129428      3.490214      2.122816
  H      -6.615268      7.130660     -0.617197
  H      -5.128933      9.142307     -0.608669
  H      -3.469059      9.461566      1.216721
  H      -3.250866      7.789590      3.029197
  H      -1.944823     -1.552731      5.320483
  H      -0.416155     -2.043367      4.576306
  H      -1.964479     -2.641795      2.951244
  H      -1.377385     -1.047796      2.359648
  H      -8.068506     -1.392404      3.391300
  H      -8.492820      1.326985     -0.299972
  H      -6.934359      2.819573     -1.558663
  H      -4.567621      3.057118     -0.842774
  H      -3.718376      1.832751      1.130741
  H      -4.628383     -0.128896      5.415746
  H      -3.929583     -1.211788      6.624519
  H      -5.976332     -0.450020      7.491608
  H      -4.746532      0.476319      8.413327
  H      -7.213983      5.905437      7.455407
  H      -9.878481      5.976101      3.733563
  H     -10.718940      4.248108      2.131637
  H     -10.064427      1.856560      2.423144
  H      -8.610913      1.174154      4.293773
  N      -0.944384      2.679769      3.786791
  H      -0.611169      3.307360      3.049349
97
Coordinates from ORCA-job orca E -6651.613689241753
  N      -2.148609      3.338486      6.114620
  Mo     -1.806964      1.685854      4.981556
  N      -2.903395      0.590489      6.361249
  C      -2.062915      0.278393      7.523905
  C      -0.995326      1.333089      7.793066
  N      -0.242810      1.702290      6.550463
  C       0.260217      3.106311      6.616120
  C      -0.921192      4.089889      6.375488
  C       0.843718      0.709604      6.260788
  C       0.695323      0.248931      4.805997
  N      -0.715741      0.036118      4.586275
  H      -0.685454      4.728473      5.509739
  H      -1.049742      4.746710      7.249162
  H       1.011705      3.212465      5.824925
  H       0.753262      3.270340      7.587594
  H       1.293061     -0.660488      4.630356
  H       1.062672      1.042318      4.129891
  H       0.696489     -0.150098      6.927637
  H       1.824522      1.156093      6.479198
  H      -2.660044      0.186137      8.448647
  H      -1.586654     -0.714086      7.374721
  H      -1.464833      2.243931      8.174340
  H      -0.281996      0.975981      8.552802
  C      -3.223463      3.635214      7.043755
  C      -3.815127      5.022645      6.787141
  O      -4.558709      5.041639      5.549835
  C      -3.940384      5.520189      4.455091
  O      -2.807200      5.968455      4.419155
  C      -4.868334      5.446169      3.265380
  N      -5.666064      4.387882      3.213508
  C      -6.511529      4.310922      2.155190
  N      -6.645217      5.179543      1.172747
  C      -5.829939      6.272095      1.209681
  C      -5.933982      7.239353      0.180311
  C      -5.123388      8.353232      0.198369
  C      -4.185179      8.545418      1.241550
  C      -4.057965      7.623062      2.258625
  C      -4.874381      6.462142      2.265391
  C      -1.224090     -1.310007      4.494465
  C      -1.888949     -1.567675      3.146856
  O      -3.312781     -1.195724      3.019861
  C      -3.830039      0.000049      3.130986
  O      -3.305515      1.036486      3.577068
  C      -5.249774      0.018977      2.626986
  N      -6.070726     -0.813615      3.243205
  C      -7.351443     -0.841660      2.781300
  N      -7.839516     -0.168338      1.758059
  C      -6.987961      0.679876      1.110470
  C      -7.450397      1.415238     -0.008024
  C      -6.594644      2.268435     -0.671425
  C      -5.251664      2.425422     -0.249259
  C      -4.770126      1.729404      0.837738
  C      -5.627448      0.842148      1.535656
  C      -4.155304     -0.145312      6.399525
  C      -5.181255      0.325902      7.432676
  O      -5.744134      1.607400      7.064204
  C      -6.964473      1.590947      6.477007
  O      -7.588571      0.577942      6.220276
  C      -7.440885      2.991884      6.172732
  N      -7.013635      3.948870      6.984488
  C      -7.443831      5.210263      6.725342
  N      -8.209992      5.606194      5.728841
  C      -8.653638      4.634908      4.880411
  C      -9.471342      5.007768      3.785321
  C      -9.945615      4.046304      2.919502
  C      -9.622151      2.682246      3.115110
  C      -8.825978      2.288086      4.170211
  C      -8.314860      3.252941      5.075225
  H      -2.891758      3.637259      8.102871
  H      -4.021085      2.893485      6.939456
  H      -3.046652      5.806574      6.762445
  H      -4.553237      5.240239      7.568862
  H      -7.153633      3.427362      2.127039
  H      -6.669243      7.072041     -0.607659
  H      -5.204822      9.099623     -0.593476
  H      -3.557658      9.437832      1.239877
  H      -3.331082      7.769738      3.055347
  H      -1.931007     -1.566719      5.303203
  H      -0.395908     -2.038487      4.561690
  H      -1.929330     -2.640846      2.926420
  H      -1.354701     -1.038598      2.346966
  H      -8.032155     -1.505759      3.321278
  H      -8.487187      1.282248     -0.317863
  H      -6.953834      2.840212     -1.527698
  H      -4.599915      3.115365     -0.786365
  H      -3.739508      1.865382      1.168058
  H      -4.652147     -0.115823      5.421747
  H      -3.959186     -1.215315      6.620026
  H      -5.987312     -0.415056      7.512177
  H      -4.729857      0.487416      8.420572
  H      -7.109494      5.978773      7.428762
  H      -9.705070      6.065384      3.659280
  H     -10.573528      4.335000      2.075222
  H      -9.999141      1.930279      2.420480
  H      -8.591791      1.238388      4.323001
  N      -0.960702      2.682350      3.789040
  H      -0.632496      3.312999      3.051924
97
Coordinates from ORCA-job orca E -6651.614096681038
  N      -2.131443      3.349739      6.113559
  Mo     -1.796448      1.692110      4.985750
  N      -2.899298      0.600281      6.364056
  C      -2.061057      0.288771      7.528853
  C      -0.991003      1.341271      7.798429
  N      -0.234675      1.704443      6.556384
  C       0.275402      3.106124      6.620116
  C      -0.900265      4.095397      6.373834
  C       0.847190      0.705772      6.270139
  C       0.698649      0.242436      4.816244
  N      -0.713214      0.036731      4.594350
  H      -0.659626      4.729097      5.505908
  H      -1.026844      4.756631      7.244454
  H       1.029334      3.206535      5.830487
  H       0.766765      3.269951      7.592453
  H       1.291782     -0.670705      4.644345
  H       1.071685      1.031996      4.138593
  H       0.694775     -0.151758      6.938705
  H       1.829924      1.147858      6.488837
  H      -2.659693      0.198221      8.452813
  H      -1.585946     -0.704455      7.381490
  H      -1.458049      2.254382      8.176756
  H      -0.280353      0.983305      8.560336
  C      -3.208656      3.660115      7.035484
  C      -3.790216      5.049997      6.768359
  O      -4.526775      5.064166      5.527232
  C      -3.905062      5.534917      4.431417
  O      -2.769566      5.977180      4.393148
  C      -4.835828      5.461500      3.244430
  N      -5.648616      4.414053      3.207854
  C      -6.505100      4.340533      2.158213
  N      -6.634777      5.203752      1.170096
  C      -5.803822      6.285563      1.191366
  C      -5.905013      7.247826      0.156793
  C      -5.082671      8.353582      0.162304
  C      -4.135042      8.542609      1.197714
  C      -4.010052      7.624631      2.219129
  C      -4.838011      6.471683      2.238395
  C      -1.229609     -1.306741      4.504577
  C      -1.894585     -1.564854      3.156986
  O      -3.315937     -1.184376      3.026246
  C      -3.825811      0.014769      3.135409
  O      -3.296309      1.049037      3.580244
  C      -5.244981      0.042893      2.629400
  N      -6.077440     -0.766306      3.261121
  C      -7.360611     -0.778216      2.805674
  N      -7.842353     -0.111141      1.776004
  C      -6.979571      0.711400      1.111528
  C      -7.436508      1.437877     -0.014804
  C      -6.570074      2.265860     -0.695986
  C      -5.221841      2.405411     -0.284067
  C      -4.745650      1.718123      0.811036
  C      -5.613930      0.856484      1.527262
  C      -4.143911     -0.149351      6.391613
  C      -5.186677      0.300379      7.417360
  O      -5.767133      1.574129      7.050870
  C      -6.979540      1.543328      6.447887
  O      -7.589162      0.523867      6.181995
  C      -7.483891      2.940808      6.178065
  N      -7.065417      3.884740      7.008824
  C      -7.515396      5.145014      6.782671
  N      -8.298464      5.551844      5.803870
  C      -8.736492      4.593563      4.937564
  C      -9.574080      4.978802      3.861914
  C     -10.039007      4.031533      2.975654
  C      -9.683292      2.670098      3.128670
  C      -8.866447      2.264168      4.163333
  C      -8.369121      3.213644      5.092178
  H      -2.882169      3.665309      8.096174
  H      -4.010896      2.924297      6.930328
  H      -3.017935      5.830176      6.744009
  H      -4.533235      5.275859      7.543940
  H      -7.163761      3.468554      2.147114
  H      -6.648416      7.084232     -0.624286
  H      -5.162500      9.096119     -0.633314
  H      -3.498851      9.428786      1.186499
  H      -3.276886      7.769410      3.010261
  H      -1.940654     -1.555235      5.312523
  H      -0.406520     -2.040340      4.576561
  H      -1.941425     -2.638585      2.940487
  H      -1.356011     -1.041994      2.355870
  H      -8.049809     -1.422198      3.357806
  H      -8.477862      1.318558     -0.315869
  H      -6.924462      2.830741     -1.558864
  H      -4.561381      3.075835     -0.835067
  H      -3.710988      1.842123      1.133058
  H      -4.632261     -0.124364      5.409472
  H      -3.935646     -1.217371      6.610560
  H      -5.981368     -0.453823      7.484987
  H      -4.747354      0.463182      8.410433
  H      -7.173655      5.903821      7.493307
  H      -9.829793      6.034565      3.766799
  H     -10.682254      4.330085      2.146495
  H     -10.051814      1.929640      2.417269
  H      -8.608605      1.215641      4.283943
  N      -0.944661      2.683137      3.793017
  H      -0.613719      3.312704      3.056331
97
Coordinates from ORCA-job orca E -6651.614057332528
  N      -2.120031      3.350840      6.113903
  Mo     -1.793033      1.692810      4.984513
  N      -2.898226      0.605322      6.363830
  C      -2.059930      0.293155      7.528616
  C      -0.985243      1.341726      7.795761
  N      -0.228658      1.700228      6.552532
  C       0.286962      3.100045      6.613631
  C      -0.885943      4.093011      6.369485
  C       0.848806      0.697060      6.265488
  C       0.696639      0.234092      4.811822
  N      -0.716264      0.033232      4.591830
  H      -0.646024      4.725006      5.500044
  H      -1.007852      4.755517      7.239841
  H       1.039366      3.196726      5.822052
  H       0.781194      3.263086      7.584624
  H       1.286379     -0.681135      4.639349
  H       1.071536      1.022217      4.133484
  H       0.693749     -0.159768      6.934378
  H       1.833578      1.135199      6.482943
  H      -2.658393      0.207055      8.453239
  H      -1.589314     -0.702355      7.382966
  H      -1.448165      2.257118      8.173599
  H      -0.275461      0.981648      8.557505
  C      -3.191297      3.662302      7.041981
  C      -3.770523      5.053683      6.778826
  O      -4.512349      5.071393      5.540894
  C      -3.890979      5.536713      4.442559
  O      -2.753855      5.974384      4.401481
  C      -4.826336      5.470510      3.258452
  N      -5.640886      4.424759      3.218694
  C      -6.498642      4.357260      2.169726
  N      -6.628941      5.224753      1.185658
  C      -5.795295      6.303916      1.209481
  C      -5.894469      7.268940      0.177452
  C      -5.066452      8.370265      0.183527
  C      -4.115377      8.551742      1.216984
  C      -3.992701      7.631321      2.236401
  C      -4.826553      6.482956      2.254997
  C      -1.237080     -1.308819      4.503771
  C      -1.905990     -1.564694      3.157513
  O      -3.326610     -1.179844      3.029526
  C      -3.831439      0.021626      3.137930
  O      -3.296303      1.053662      3.581061
  C      -5.249859      0.056272      2.631005
  N      -6.087122     -0.749105      3.261597
  C      -7.370196     -0.753444      2.804962
  N      -7.846820     -0.082724      1.774850
  C      -6.978030      0.734339      1.110570
  C      -7.427911      1.462806     -0.017550
  C      -6.554474      2.283423     -0.698714
  C      -5.206234      2.414539     -0.284626
  C      -4.736889      1.725693      0.812373
  C      -5.612424      0.871237      1.528297
  C      -4.145419     -0.139589      6.395436
  C      -5.183987      0.320246      7.420838
  O      -5.766096      1.590594      7.045035
  C      -6.989347      1.553516      6.464604
  O      -7.601385      0.530942      6.216823
  C      -7.487216      2.946152      6.159262
  N      -7.055355      3.912381      6.957057
  C      -7.506507      5.166784      6.701278
  N      -8.304712      5.546914      5.723913
  C      -8.758268      4.564926      4.892924
  C      -9.614799      4.919864      3.821751
  C     -10.098134      3.947501      2.973245
  C      -9.743368      2.590142      3.161203
  C      -8.908150      2.213638      4.192199
  C      -8.390487      3.189516      5.081556
  H      -2.858439      3.666743      8.100741
  H      -3.995631      2.927854      6.941102
  H      -2.995707      5.831292      6.751570
  H      -4.509040      5.280902      7.557958
  H      -7.159474      3.486863      2.156611
  H      -6.640323      7.110747     -0.602381
  H      -5.143941      9.114822     -0.610431
  H      -3.474472      9.434520      1.205966
  H      -3.256423      7.770452      3.025842
  H      -1.947145     -1.555040      5.313281
  H      -0.416123     -2.044929      4.574137
  H      -1.956755     -2.638168      2.940643
  H      -1.367384     -1.042880      2.355737
  H      -8.064064     -1.393667      3.356913
  H      -8.469204      1.351050     -0.320549
  H      -6.903322      2.849058     -1.563362
  H      -4.540041      3.079390     -0.835455
  H      -3.701840      1.842658      1.135947
  H      -4.635307     -0.118743      5.414007
  H      -3.940456     -1.206970      6.620632
  H      -5.978696     -0.433092      7.498234
  H      -4.740633      0.491342      8.410742
  H      -7.156911      5.944298      7.387417
  H      -9.870608      5.972876      3.700084
  H     -10.756501      4.222532      2.147847
  H     -10.127371      1.829481      2.479942
  H      -8.651460      1.168430      4.340807
  N      -0.941168      2.679541      3.788146
  H      -0.611710      3.305305      3.047394
97
Coordinates from ORCA-job orca E -6651.614114137642
  N      -2.130809      3.351014      6.116218
  Mo     -1.797547      1.695021      4.985738
  N      -2.899589      0.602156      6.363326
  C      -2.059817      0.289152      7.526769
  C      -0.988708      1.340745      7.796435
  N      -0.233620      1.705301      6.554044
  C       0.276718      3.106909      6.618654
  C      -0.899294      4.096504      6.374971
  C       0.847672      0.706729      6.265266
  C       0.696826      0.244789      4.811168
  N      -0.715446      0.039551      4.591367
  H      -0.660140      4.730701      5.506954
  H      -1.024420      4.757210      7.246221
  H       1.029659      3.208015      5.828160
  H       0.769293      3.269654      7.590548
  H       1.289521     -0.668318      4.637598
  H       1.069010      1.034865      4.133609
  H       0.696064     -0.151464      6.933181
  H       1.830807      1.148394      6.482992
  H      -2.657480      0.198288      8.451382
  H      -1.585756     -0.704313      7.377945
  H      -1.454751      2.253497      8.176734
  H      -0.277435      0.981194      8.557035
  C      -3.206562      3.659995      7.040147
  C      -3.789069      5.049372      6.773583
  O      -4.525849      5.062838      5.532594
  C      -3.902392      5.529797      4.436190
  O      -2.766472      5.970947      4.398443
  C      -4.833018      5.458271      3.248781
  N      -5.646726      4.411671      3.210221
  C      -6.501708      4.339930      2.159180
  N      -6.629186      5.203925      1.171543
  C      -5.796666      6.284282      1.194432
  C      -5.894205      7.246490      0.159525
  C      -5.068806      8.349906      0.165723
  C      -4.121765      8.536381      1.202078
  C      -4.000487      7.618522      2.224009
  C      -4.831760      6.468137      2.242630
  C      -1.232316     -1.303784      4.501128
  C      -1.899236     -1.560441      3.154073
  O      -3.320776     -1.179633      3.025119
  C      -3.829698      0.019853      3.135797
  O      -3.298724      1.053084      3.581065
  C      -5.248513      0.050546      2.629223
  N      -6.083510     -0.755551      3.261681
  C      -7.366777     -0.763611      2.806067
  N      -7.845956     -0.096304      1.775223
  C      -6.980029      0.722031      1.109340
  C      -7.433502      1.447807     -0.018928
  C      -6.563681      2.271390     -0.701098
  C      -5.215499      2.407563     -0.288136
  C      -4.742622      1.720932      0.808783
  C      -5.614394      0.863617      1.525901
  C      -4.144934     -0.145818      6.392987
  C      -5.184490      0.306559      7.420695
  O      -5.765337      1.579950      7.053558
  C      -6.981648      1.547422      6.458568
  O      -7.590202      0.526732      6.194897
  C      -7.484725      2.943438      6.178183
  N      -7.065457      3.894114      7.000919
  C      -7.517707      5.152138      6.766380
  N      -8.305066      5.550395      5.787506
  C      -8.744783      4.584926      4.930155
  C      -9.587168      4.960599      3.854879
  C     -10.054186      4.005781      2.977844
  C      -9.696527      2.645961      3.140465
  C      -8.875219      2.249275      4.175157
  C      -8.374783      3.206812      5.093978
  H      -2.878185      3.665588      8.100265
  H      -4.008577      2.923424      6.936150
  H      -3.016916      5.829693      6.748659
  H      -4.531601      5.274948      7.549506
  H      -7.161218      3.468591      2.146461
  H      -6.637063      7.084680     -0.622438
  H      -5.145464      9.092353     -0.630291
  H      -3.482942      9.420669      1.191174
  H      -3.267435      7.761308      3.015724
  H      -1.942488     -1.552670      5.309717
  H      -0.409387     -2.037675      4.571600
  H      -1.946498     -2.633908      2.936396
  H      -1.361487     -1.036622      2.353027
  H      -8.058435     -1.404326      3.359283
  H      -8.474952      1.332028     -0.320529
  H      -6.915388      2.835597     -1.565506
  H      -4.552247      3.074602     -0.839901
  H      -3.707761      1.841941      1.131378
  H      -4.635195     -0.121002      5.411834
  H      -3.937624     -1.213909      6.612592
  H      -5.979457     -0.447102      7.491650
  H      -4.742352      0.470546      8.412340
  H      -7.177295      5.916354      7.471810
  H      -9.844731      6.015238      3.752555
  H     -10.701160      4.296930      2.148959
  H     -10.066858      1.899503      2.436334
  H      -8.615660      1.202049      4.303209
  N      -0.948603      2.686365      3.791171
  H      -0.621381      3.314862      3.051831
97
Coordinates from ORCA-job orca E -6651.614111261323
  N      -2.125500      3.351060      6.119324
  Mo     -1.794073      1.695585      4.987605
  N      -2.899197      0.602848      6.362301
  C      -2.060612      0.289007      7.526569
  C      -0.988179      1.339167      7.797617
  N      -0.230978      1.702969      6.556194
  C       0.281420      3.103821      6.621535
  C      -0.893073      4.095075      6.377545
  C       0.849098      0.702951      6.267821
  C       0.698582      0.242220      4.813306
  N      -0.713828      0.038959      4.592655
  H      -0.653216      4.728599      5.509232
  H      -1.017165      4.756189      7.248638
  H       1.034961      3.204111      5.831504
  H       0.773674      3.265532      7.593759
  H       1.290209     -0.671521      4.639412
  H       1.072210      1.032279      4.136516
  H       0.695725     -0.155409      6.935101
  H       1.832664      1.143131      6.486590
  H      -2.659298      0.198789      8.450571
  H      -1.587608     -0.704966      7.378054
  H      -1.453338      2.252570      8.177562
  H      -0.278390      0.978316      8.558977
  C      -3.199625      3.660056      7.045040
  C      -3.782752      5.049500      6.779721
  O      -4.522857      5.063241      5.540666
  C      -3.902700      5.531056      4.442718
  O      -2.766729      5.971773      4.401667
  C      -4.835013      5.455049      3.256921
  N      -5.647880      4.407629      3.222975
  C      -6.504815      4.332077      2.173833
  N      -6.635142      5.193122      1.184001
  C      -5.803675      6.274354      1.202168
  C      -5.904397      7.233581      0.164799
  C      -5.080196      8.337884      0.166224
  C      -4.131271      8.528269      1.200130
  C      -4.006931      7.613444      2.224417
  C      -4.836857      6.462151      2.247932
  C      -1.232122     -1.303631      4.500107
  C      -1.897410     -1.558038      3.151818
  O      -3.318577     -1.176295      3.021787
  C      -3.826847      0.023327      3.134402
  O      -3.295406      1.055323      3.581762
  C      -5.245740      0.055338      2.628189
  N      -6.081223     -0.750292      3.260562
  C      -7.364418     -0.757706      2.804666
  N      -7.843160     -0.089811      1.773980
  C      -6.976703      0.728193      1.108358
  C      -7.429604      1.454874     -0.019580
  C      -6.559180      2.278219     -0.701267
  C      -5.210898      2.413252     -0.288234
  C      -4.738538      1.725672      0.808290
  C      -5.610988      0.868645      1.524917
  C      -4.145102     -0.144281      6.390463
  C      -5.186344      0.310581      7.415393
  O      -5.765599      1.583652      7.044406
  C      -6.982209      1.551229      6.449971
  O      -7.595135      0.531009      6.194835
  C      -7.484432      2.947318      6.168511
  N      -7.059469      3.899458      6.986629
  C      -7.510170      5.157763      6.750419
  N      -8.300272      5.554976      5.773337
  C      -8.745387      4.588046      4.920415
  C      -9.591070      4.962451      3.847272
  C     -10.063861      4.006063      2.975059
  C      -9.708896      2.645867      3.140488
  C      -8.884476      2.250427      4.173162
  C      -8.378142      3.209552      5.087048
  H      -2.869222      3.665536      8.104535
  H      -4.001750      2.923503      6.942519
  H      -3.010656      5.829825      6.753054
  H      -4.523360      5.274986      7.557475
  H      -7.163485      3.460074      2.164891
  H      -6.648694      7.068799     -0.615172
  H      -5.159310      9.078055     -0.631668
  H      -3.493436      9.413219      1.185458
  H      -3.272417      7.759197      3.014189
  H      -1.943807     -1.552615      5.307327
  H      -0.410150     -2.038553      4.571049
  H      -1.945006     -2.631179      2.932587
  H      -1.358374     -1.033424      2.352158
  H      -8.056470     -1.398116      3.357752
  H      -8.471112      1.340046     -0.321347
  H      -6.910467      2.843072     -1.565428
  H      -4.547211      3.080150     -0.839649
  H      -3.703625      1.845785      1.131122
  H      -4.633429     -0.120454      5.408297
  H      -3.938956     -1.212194      6.611986
  H      -5.981969     -0.442372      7.486271
  H      -4.745949      0.476156      8.407554
  H      -7.164981      5.923344      7.452050
  H      -9.846563      6.017375      3.742727
  H     -10.713384      4.296228      2.147820
  H     -10.083853      1.898116      2.440185
  H      -8.627152      1.202974      4.303590
  N      -0.945842      2.686042      3.791810
  H      -0.620981      3.312672      3.049858
97
Coordinates from ORCA-job orca E -6651.614116834835
  N      -2.129201      3.350928      6.117749
  Mo     -1.796617      1.695161      4.986813
  N      -2.899637      0.602188      6.363176
  C      -2.060039      0.288876      7.526745
  C      -0.988701      1.340149      7.796974
  N      -0.232829      1.704677      6.555024
  C       0.278070      3.106063      6.620049
  C      -0.897515      4.096062      6.376207
  C       0.848243      0.705825      6.266222
  C       0.697361      0.244242      4.812019
  N      -0.714934      0.039489      4.592104
  H      -0.658205      4.729907      5.507978
  H      -1.022359      4.756979      7.247346
  H       1.031251      3.206994      5.829763
  H       0.770429      3.268465      7.592105
  H       1.289785     -0.669009      4.638261
  H       1.069858      1.034374      4.134691
  H       0.696406     -0.152430      6.933988
  H       1.831456      1.147253      6.484053
  H      -2.657951      0.198110      8.451202
  H      -1.586286     -0.704688      7.377924
  H      -1.454695      2.253006      8.177204
  H      -0.277958      0.980189      8.557869
  C      -3.204635      3.660068      7.041899
  C      -3.787202      5.049529      6.775411
  O      -4.525009      5.063205      5.534963
  C      -3.902552      5.530323      4.438050
  O      -2.766572      5.971238      4.399253
  C      -4.833920      5.457719      3.251226
  N      -5.649264      4.412307      3.215338
  C      -6.505980      4.340327      2.165700
  N      -6.633814      5.203255      1.177197
  C      -5.799409      6.282200      1.197075
  C      -5.897081      7.242909      0.160791
  C      -5.069808      8.344939      0.163844
  C      -4.120901      8.531512      1.198453
  C      -3.999583      7.615200      2.221779
  C      -4.832592      6.466118      2.243514
  C      -1.231991     -1.303612      4.500273
  C      -1.897634     -1.559011      3.152373
  O      -3.319120     -1.178388      3.022784
  C      -3.828344      0.020854      3.134790
  O      -3.297959      1.053602      3.581804
  C      -5.247305      0.051519      2.628781
  N      -6.081521     -0.756161      3.260156
  C      -7.364704     -0.764933      2.804265
  N      -7.844377     -0.096914      1.774135
  C      -6.979138      0.723118      1.109365
  C      -7.433099      1.449980     -0.017968
  C      -6.564072      2.275743     -0.698512
  C      -5.216206      2.413028     -0.284873
  C      -4.742824      1.725146      0.811037
  C      -5.613785      0.865595      1.526448
  C      -4.145325     -0.145333      6.392633
  C      -5.184954      0.307816      7.420022
  O      -5.765970      1.580979      7.052145
  C      -6.981455      1.547954      6.455340
  O      -7.589998      0.527024      6.192562
  C      -7.485086      2.943750      6.175029
  N      -7.063697      3.895036      6.995978
  C      -7.515424      5.153121      6.760892
  N      -8.303419      5.551056      5.782378
  C      -8.744985      4.585047      4.926582
  C      -9.588117      4.960433      3.851773
  C     -10.057021      4.005165      2.976233
  C      -9.700527      2.645189      3.139978
  C      -8.878615      2.248766      4.174294
  C      -8.376314      3.206716      5.091663
  H      -2.875811      3.665641      8.101877
  H      -4.006682      2.923607      6.938255
  H      -3.014941      5.829746      6.749913
  H      -4.529161      5.275323      7.551786
  H      -7.166883      3.470006      2.155308
  H      -6.641483      7.081084     -0.619699
  H      -5.146481      9.086219     -0.633256
  H      -3.480658      9.414747      1.185098
  H      -3.265078      7.758064      3.012083
  H      -1.943057     -1.552927      5.307915
  H      -0.409322     -2.037784      4.570999
  H      -1.944448     -2.632257      2.933499
  H      -1.359361     -1.034135      2.352376
  H      -8.055861     -1.406846      3.356676
  H      -8.474335      1.333517     -0.320071
  H      -6.916182      2.840844     -1.562175
  H      -4.553629      3.081831     -0.835323
  H      -3.708246      1.846958      1.134303
  H      -4.635281     -0.120488      5.411284
  H      -3.938497     -1.213457      6.612511
  H      -5.979828     -0.445862      7.491636
  H      -4.742774      0.472612      8.411508
  H      -7.172933      5.917950      7.464662
  H      -9.844691      6.015226      3.748586
  H     -10.704507      4.296068      2.147662
  H     -10.072139      1.898370      2.436894
  H      -8.619985      1.201462      4.303215
  N      -0.948424      2.686378      3.791531
  H      -0.623684      3.314048      3.050396
97
Coordinates from ORCA-job orca E -6651.614118312470
  N      -2.129330      3.351113      6.118714
  Mo     -1.796936      1.695736      4.987314
  N      -2.900028      0.602392      6.363032
  C      -2.059955      0.288595      7.526207
  C      -0.988439      1.339718      7.796774
  N      -0.232697      1.704943      6.554944
  C       0.278039      3.106393      6.620428
  C      -0.897675      4.096347      6.376869
  C       0.848433      0.706323      6.265583
  C       0.696991      0.244878      4.811402
  N      -0.715394      0.040090      4.592121
  H      -0.658644      4.730131      5.508512
  H      -1.022350      4.757301      7.248007
  H       1.031207      3.207654      5.830173
  H       0.770360      3.268530      7.592541
  H       1.289374     -0.668346      4.637376
  H       1.069220      1.035064      4.133966
  H       0.697019     -0.152043      6.933307
  H       1.831657      1.147892      6.483064
  H      -2.657628      0.197517      8.450796
  H      -1.586359     -0.704943      7.376820
  H      -1.454306      2.252353      8.177629
  H      -0.277631      0.979228      8.557368
  C      -3.204744      3.660088      7.042919
  C      -3.787964      5.049163      6.775961
  O      -4.525481      5.061971      5.535348
  C      -3.902935      5.528969      4.438445
  O      -2.767310      5.970830      4.399980
  C      -4.834043      5.455745      3.251410
  N      -5.648635      4.409768      3.215230
  C      -6.505048      4.337235      2.165376
  N      -6.633257      5.200146      1.176916
  C      -5.799415      6.279513      1.196906
  C      -5.897297      7.240000      0.160439
  C      -5.070409      8.342326      0.163423
  C      -4.121700      8.529364      1.198123
  C      -4.000192      7.613283      2.221640
  C      -4.832849      6.463949      2.243488
  C      -1.232497     -1.302987      4.499954
  C      -1.898032     -1.558123      3.151901
  O      -3.319542     -1.177540      3.022191
  C      -3.828711      0.021699      3.134719
  O      -3.298338      1.054177      3.582281
  C      -5.247472      0.052865      2.628131
  N      -6.082573     -0.753487      3.260058
  C      -7.365702     -0.761363      2.803914
  N      -7.844426     -0.094029      1.772909
  C      -6.978240      0.724531      1.107526
  C      -7.431082      1.450387     -0.020901
  C      -6.561024      2.274546     -0.702080
  C      -5.213229      2.411184     -0.288025
  C      -4.740915      1.724221      0.808928
  C      -5.612930      0.866265      1.524964
  C      -4.145791     -0.144917      6.392704
  C      -5.184845      0.308160      7.420686
  O      -5.765758      1.581571      7.053621
  C      -6.980971      1.548739      6.456253
  O      -7.588630      0.527781      6.191516
  C      -7.484794      2.944570      6.176521
  N      -7.064396      3.895452      6.998447
  C      -7.516792      5.153446      6.764234
  N      -8.305126      5.551609      5.786082
  C      -8.745891      4.585999      4.929428
  C      -9.589250      4.961711      3.854910
  C     -10.057194      4.006915      2.978344
  C      -9.699514      2.647093      3.140788
  C      -8.877452      2.250350      4.174861
  C      -8.376049      3.207822      5.093231
  H      -2.875744      3.666182      8.102844
  H      -4.006529      2.923246      6.939561
  H      -3.016083      5.829748      6.750372
  H      -4.530220      5.274796      7.552105
  H      -7.165209      3.466338      2.154708
  H      -6.641520      7.077776     -0.620136
  H      -5.147195      9.083421     -0.633836
  H      -3.481751      9.412812      1.184682
  H      -3.265853      7.756580      3.012024
  H      -1.943772     -1.552273      5.307438
  H      -0.409924     -2.037241      4.570783
  H      -1.944752     -2.631313      2.932734
  H      -1.359687     -1.032966      2.352136
  H      -8.057624     -1.402114      3.356762
  H      -8.472275      1.334515     -0.323353
  H      -6.912253      2.838862     -1.566616
  H      -4.549822      3.078768     -0.838952
  H      -3.706346      1.845471      1.132425
  H      -4.636066     -0.119768      5.411539
  H      -3.939058     -1.213113      6.612283
  H      -5.979821     -0.445412      7.492390
  H      -4.742178      0.472499      8.412029
  H      -7.175370      5.917846      7.468985
  H      -9.846712      6.016388      3.752757
  H     -10.704852      4.298068      2.149997
  H     -10.070300      1.900667      2.436854
  H      -8.617962      1.203122      4.302811
  N      -0.949932      2.686997      3.791179
  H      -0.627415      3.314130      3.048613
97
Coordinates from ORCA-job orca E -6651.614120526501
  N      -2.130412      3.351540      6.120520
  Mo     -1.798448      1.696858      4.988369
  N      -2.900776      0.602667      6.363234
  C      -2.059049      0.288440      7.525269
  C      -0.987588      1.339763      7.795961
  N      -0.232551      1.706486      6.554137
  C       0.277362      3.108239      6.620187
  C      -0.899080      4.097531      6.377412
  C       0.849056      0.708775      6.263321
  C       0.695948      0.247195      4.809371
  N      -0.716601      0.041692      4.592060
  H      -0.661177      4.731020      5.508509
  H      -1.023376      4.758724      7.248430
  H       1.030197      3.210294      5.829725
  H       0.769834      3.270209      7.592237
  H       1.288540     -0.665770      4.634712
  H       1.066996      1.037524      4.131406
  H       0.699387     -0.149709      6.931283
  H       1.832192      1.151228      6.479345
  H      -2.655815      0.196729      8.450401
  H      -1.585528     -0.704900      7.374776
  H      -1.453569      2.251803      8.178067
  H      -0.276341      0.978610      8.555847
  C      -3.205779      3.660168      7.044800
  C      -3.789707      5.048841      6.777351
  O      -4.526143      5.061109      5.536094
  C      -3.902307      5.527401      4.439636
  O      -2.766226      5.968200      4.402257
  C      -4.832725      5.455311      3.251842
  N      -5.649618      4.411178      3.215560
  C      -6.505983      4.340314      2.165498
  N      -6.632237      5.203524      1.177098
  C      -5.795401      6.280536      1.196622
  C      -5.890475      7.240459      0.159388
  C      -5.060037      8.340137      0.161322
  C      -4.110719      8.524941      1.195831
  C      -3.992089      7.609480      2.220253
  C      -4.828347      6.462803      2.243141
  C      -1.233073     -1.301535      4.498634
  C      -1.897997     -1.555841      3.150051
  O      -3.319818     -1.176348      3.020452
  C      -3.829817      0.022414      3.134689
  O      -3.300448      1.054547      3.584065
  C      -5.248588      0.053386      2.628154
  N      -6.083355     -0.753741      3.259496
  C      -7.366599     -0.761332      2.803448
  N      -7.845384     -0.093609      1.772761
  C      -6.979338      0.725597      1.107801
  C      -7.432078      1.451696     -0.020457
  C      -6.562136      2.276699     -0.700799
  C      -5.214670      2.414066     -0.285997
  C      -4.742433      1.726650      0.810729
  C      -5.614260      0.867663      1.525736
  C      -4.146644     -0.144346      6.394332
  C      -5.184034      0.309167      7.423829
  O      -5.765955      1.582290      7.057581
  C      -6.979390      1.547926      6.456559
  O      -7.584032      0.525870      6.189062
  C      -7.485165      2.942962      6.176603
  N      -7.065438      3.894791      6.997800
  C      -7.519181      5.152166      6.763283
  N      -8.308906      5.548960      5.785657
  C      -8.749253      4.582421      4.929854
  C      -9.593819      4.956916      3.855845
  C     -10.061109      4.001447      2.979669
  C      -9.701599      2.642133      3.142199
  C      -8.878550      2.246527      4.175925
  C      -8.377625      3.204703      5.093868
  H      -2.876467      3.666832      8.104630
  H      -4.007237      2.922890      6.941722
  H      -3.018158      5.829777      6.752227
  H      -4.532711      5.274181      7.552851
  H      -7.167935      3.470756      2.154836
  H      -6.635246      7.079905     -0.621000
  H      -5.134413      9.080722     -0.636635
  H      -3.467947      9.406333      1.181522
  H      -3.257293      7.751247      3.010485
  H      -1.944789     -1.551403      5.305546
  H      -0.410348     -2.035602      4.569490
  H      -1.943675     -2.628805      2.929564
  H      -1.359909     -1.029057      2.351191
  H      -8.058499     -1.402423      3.356013
  H      -8.473039      1.335568     -0.323538
  H      -6.913253      2.841184     -1.565277
  H      -4.551388      3.082467     -0.836081
  H      -3.708068      1.848286      1.134763
  H      -4.637993     -0.119082      5.413701
  H      -3.939927     -1.212561      6.613753
  H      -5.978590     -0.444698      7.497329
  H      -4.739664      0.474151      8.414293
  H      -7.178379      5.917267      7.467570
  H      -9.852556      6.011284      3.753743
  H     -10.709668      4.291624      2.151692
  H     -10.071599      1.895176      2.438406
  H      -8.617635      1.199672      4.303873
  N      -0.954897      2.688373      3.789789
  H      -0.639171      3.314229      3.043211
97
Coordinates from ORCA-job orca E -6651.614123054318
  N      -2.128017      3.351761      6.123030
  Mo     -1.798119      1.697057      4.990858
  N      -2.902417      0.603406      6.363357
  C      -2.059646      0.288056      7.524637
  C      -0.987108      1.338455      7.796190
  N      -0.231165      1.705732      6.555031
  C       0.279520      3.107218      6.621684
  C      -0.896213      4.097212      6.378382
  C       0.850011      0.707682      6.263651
  C       0.695122      0.245473      4.810100
  N      -0.717778      0.040897      4.594631
  H      -0.658341      4.729291      5.508448
  H      -1.019552      4.759539      7.248679
  H       1.032801      3.208986      5.831617
  H       0.771537      3.268684      7.594035
  H       1.286841     -0.668050      4.635392
  H       1.066184      1.035161      4.131344
  H       0.701073     -0.150418      6.932248
  H       1.833411      1.150198      6.478261
  H      -2.656052      0.196348      8.449998
  H      -1.587107     -0.705527      7.373228
  H      -1.452432      2.250530      8.179068
  H      -0.276561      0.975758      8.556000
  C      -3.202815      3.661522      7.047476
  C      -3.787508      5.049640      6.778420
  O      -4.524609      5.060043      5.537491
  C      -3.902285      5.526802      4.440343
  O      -2.767089      5.969815      4.402121
  C      -4.833519      5.452541      3.253251
  N      -5.650694      4.408576      3.219543
  C      -6.508754      4.336399      2.170931
  N      -6.636681      5.198613      1.181902
  C      -5.799261      6.275245      1.198413
  C      -5.895950      7.233665      0.159931
  C      -5.064868      8.332888      0.158491
  C      -4.113474      8.518671      1.190897
  C      -3.993412      7.604814      2.216611
  C      -4.830228      6.458579      2.242948
  C      -1.235165     -1.301765      4.498986
  C      -1.897568     -1.554474      3.148792
  O      -3.319102     -1.174665      3.017253
  C      -3.829126      0.023923      3.133685
  O      -3.300630      1.054916      3.586401
  C      -5.247313      0.056085      2.625537
  N      -6.083126     -0.751313      3.255032
  C      -7.365746     -0.758049      2.797055
  N      -7.842788     -0.089574      1.766131
  C      -6.975534      0.729871      1.102981
  C      -7.426298      1.456707     -0.025531
  C      -6.555108      2.282212     -0.703708
  C      -5.208386      2.419330     -0.286445
  C      -4.738056      1.730989      0.810551
  C      -5.611168      0.871432      1.523285
  C      -4.149048     -0.142298      6.395334
  C      -5.184352      0.311336      7.427055
  O      -5.767479      1.584513      7.063155
  C      -6.978515      1.549161      6.457189
  O      -7.579183      0.526178      6.184215
  C      -7.485909      2.943673      6.177823
  N      -7.066227      3.895853      6.998638
  C      -7.520478      5.152980      6.764359
  N      -8.310634      5.549479      5.786912
  C      -8.751023      4.582692      4.931443
  C      -9.596131      4.957086      3.857800
  C     -10.063436      4.001652      2.981615
  C      -9.703405      2.642458      3.143953
  C      -8.879982      2.246924      4.177402
  C      -8.378941      3.205031      5.095388
  H      -2.872638      3.669716      8.107040
  H      -4.004157      2.923977      6.945903
  H      -3.016342      5.830916      6.752082
  H      -4.530382      5.275524      7.553885
  H      -7.170425      3.466621      2.162212
  H      -6.642349      7.072300     -0.618728
  H      -5.140339      9.072254     -0.640489
  H      -3.470195      9.399654      1.173918
  H      -3.257112      7.747526      3.005228
  H      -1.949036     -1.551209      5.304111
  H      -0.413381     -2.036722      4.571362
  H      -1.942896     -2.627146      2.926817
  H      -1.357992     -1.026584      2.351672
  H      -8.058750     -1.398929      3.348362
  H      -8.466730      1.340919     -0.330637
  H      -6.904676      2.847275     -1.568440
  H      -4.544135      3.088265     -0.834713
  H      -3.704270      1.852387      1.136543
  H      -4.641396     -0.115761      5.415217
  H      -3.943049     -1.210842      6.613684
  H      -5.978511     -0.442754      7.502526
  H      -4.737626      0.476349      8.416433
  H      -7.178925      5.918456      7.467875
  H      -9.855156      6.011414      3.756039
  H     -10.712393      4.291701      2.153907
  H     -10.073225      1.895468      2.440087
  H      -8.618696      1.200166      4.305123
  N      -0.958083      2.687170      3.788359
  H      -0.651862      3.310178      3.035464
97
Coordinates from ORCA-job orca E -6651.614123818616
  N      -2.127822      3.351258      6.121821
  Mo     -1.798218      1.695914      4.990561
  N      -2.902335      0.603434      6.364029
  C      -2.059255      0.288676      7.525243
  C      -0.986575      1.339077      7.795905
  N      -0.230800      1.705612      6.554422
  C       0.279825      3.107143      6.620160
  C      -0.895992      4.096926      6.376520
  C       0.850344      0.707428      6.263337
  C       0.694890      0.244032      4.810193
  N      -0.718090      0.039389      4.595379
  H      -0.658320      4.728545      5.506195
  H      -1.019179      4.759730      7.246474
  H       1.032944      3.208494      5.829887
  H       0.772024      3.269203      7.592322
  H       1.286461     -0.669691      4.636025
  H       1.065790      1.033144      4.130683
  H       0.701854     -0.150147      6.932699
  H       1.833800      1.150226      6.477098
  H      -2.655387      0.197559      8.450824
  H      -1.586852     -0.705029      7.374256
  H      -1.451758      2.251407      8.178368
  H      -0.275955      0.976728      8.555806
  C      -3.202265      3.661151      7.046687
  C      -3.786906      5.049359      6.778072
  O      -4.524229      5.060194      5.537294
  C      -3.902031      5.527325      4.440216
  O      -2.766563      5.969614      4.401863
  C      -4.833551      5.454028      3.253333
  N      -5.650745      4.410114      3.218995
  C      -6.508832      4.338663      2.170363
  N      -6.636893      5.201599      1.181987
  C      -5.799633      6.278342      1.199327
  C      -5.896552      7.237621      0.161666
  C      -5.065587      8.336925      0.161033
  C      -4.114078      8.521942      1.193471
  C      -3.993790      7.607234      2.218388
  C      -4.830468      6.460892      2.243873
  C      -1.235604     -1.303273      4.500494
  C      -1.898175     -1.556621      3.150506
  O      -3.319640     -1.176582      3.018948
  C      -3.829503      0.022162      3.134473
  O      -3.300979      1.053376      3.586677
  C      -5.247545      0.054225      2.625946
  N      -6.083256     -0.754011      3.254503
  C      -7.365816     -0.760621      2.796370
  N      -7.842871     -0.091261      1.766012
  C      -6.975695      0.728971      1.103723
  C      -7.426482      1.456707     -0.024208
  C      -6.555369      2.282913     -0.701638
  C      -5.208722      2.419903     -0.284117
  C      -4.738397      1.730780      0.812397
  C      -5.611416      0.870482      1.524350
  C      -4.149158     -0.141895      6.396799
  C      -5.184093      0.312777      7.428443
  O      -5.767131      1.585730      7.063707
  C      -6.976840      1.549613      6.455096
  O      -7.576835      0.526175      6.182308
  C      -7.484913      2.943792      6.175304
  N      -7.065069      3.896575      6.995357
  C      -7.519536      5.153486      6.760477
  N      -8.310280      5.549235      5.783179
  C      -8.750925      4.581840      4.928548
  C      -9.596792      4.955436      3.855216
  C     -10.064518      3.999400      2.979924
  C      -9.704071      2.640380      3.142818
  C      -8.879843      2.245613      4.175916
  C      -8.378439      3.204340      5.093073
  H      -2.871704      3.669267      8.106130
  H      -4.003710      2.923667      6.945411
  H      -3.015673      5.830572      6.751763
  H      -4.529592      5.275094      7.553766
  H      -7.170504      3.468904      2.161063
  H      -6.643036      7.076811     -0.617030
  H      -5.141257      9.076970     -0.637299
  H      -3.470876      9.402992      1.177151
  H      -3.257398      7.749376      3.007031
  H      -1.949406     -1.552215      5.305819
  H      -0.413880     -2.038268      4.573201
  H      -1.943765     -2.629402      2.929108
  H      -1.358579     -1.029280      2.353038
  H      -8.058672     -1.402442      3.346806
  H      -8.466843      1.340975     -0.329536
  H      -6.904959      2.848649     -1.565920
  H      -4.544496      3.089356     -0.831788
  H      -3.704674      1.852122      1.138590
  H      -4.641640     -0.115741      5.416720
  H      -3.943460     -1.210386      6.615745
  H      -5.978299     -0.441168      7.504855
  H      -4.737014      0.478618      8.417518
  H      -7.177921      5.919423      7.463456
  H      -9.856055      6.009665      3.753026
  H     -10.714045      4.288830      2.152447
  H     -10.074229      1.892885      2.439665
  H      -8.618168      1.198997      4.304021
  N      -0.958227      2.685488      3.787500
  H      -0.653013      3.308427      3.034132
97
Coordinates from ORCA-job orca E -6651.614124217745
  N      -2.128343      3.351322      6.120749
  Mo     -1.798855      1.695399      4.990305
  N      -2.902982      0.603630      6.364031
  C      -2.059258      0.289363      7.525003
  C      -0.986454      1.339889      7.795174
  N      -0.230772      1.706213      6.553512
  C       0.279519      3.107888      6.618479
  C      -0.896452      4.097351      6.374375
  C       0.850548      0.708190      6.262597
  C       0.694401      0.243684      4.809865
  N      -0.718669      0.038703      4.596092
  H      -0.659155      4.728239      5.503423
  H      -1.019339      4.760925      7.243773
  H       1.032566      3.209006      5.828108
  H       0.771791      3.270560      7.590505
  H       1.285975     -0.670101      4.636042
  H       1.064847      1.032329      4.129569
  H       0.702776     -0.148938      6.932681
  H       1.833961      1.151510      6.475451
  H      -2.655020      0.198337      8.450813
  H      -1.586713     -0.704268      7.373975
  H      -1.451502      2.252314      8.177569
  H      -0.275770      0.977618      8.555046
  C      -3.202050      3.661327      7.046520
  C      -3.786454      5.049739      6.778708
  O      -4.523935      5.061285      5.538082
  C      -3.901594      5.528585      4.441127
  O      -2.765383      5.968907      4.402472
  C      -4.832876      5.455621      3.254175
  N      -5.649627      4.411373      3.219158
  C      -6.506863      4.339780      2.169867
  N      -6.634515      5.202763      1.181457
  C      -5.798179      6.280226      1.199977
  C      -5.895113      7.240102      0.162864
  C      -5.065211      8.340192      0.163637
  C      -4.114653      8.525463      1.196925
  C      -3.994310      7.610135      2.221262
  C      -4.829963      6.463031      2.245338
  C      -1.236040     -1.304020      4.501692
  C      -1.898577     -1.558080      3.151836
  O      -3.320058     -1.178225      3.020225
  C      -3.830170      0.020489      3.135213
  O      -3.301804      1.051959      3.586959
  C      -5.248146      0.051964      2.626459
  N      -6.083502     -0.757070      3.254468
  C      -7.366001     -0.764213      2.796249
  N      -7.843472     -0.094211      1.766473
  C      -6.976697      0.726809      1.104711
  C      -7.427939      1.455174     -0.022671
  C      -6.557171      2.281882     -0.699935
  C      -5.210430      2.418840     -0.282706
  C      -4.739710      1.729309      0.813382
  C      -5.612380      0.868536      1.525187
  C      -4.149673     -0.141834      6.397326
  C      -5.184426      0.312977      7.429095
  O      -5.767483      1.585873      7.064264
  C      -6.976577      1.549547      6.454430
  O      -7.576286      0.526003      6.181435
  C      -7.484612      2.943686      6.174278
  N      -7.065241      3.896540      6.994500
  C      -7.519427      5.153458      6.759103
  N      -8.309416      5.549137      5.781153
  C      -8.749635      4.581647      4.926425
  C      -9.594918      4.955060      3.852558
  C     -10.062453      3.998832      2.977393
  C      -9.702299      2.639787      3.140810
  C      -8.878451      2.245223      4.174283
  C      -8.377364      3.204144      5.091404
  H      -2.870772      3.669243      8.105739
  H      -4.003706      2.924012      6.945744
  H      -3.015070      5.830807      6.752611
  H      -4.528907      5.275205      7.554723
  H      -7.168298      3.469868      2.159970
  H      -6.640820      7.079079     -0.616538
  H      -5.141012      9.080739     -0.634217
  H      -3.472242      9.407104      1.181727
  H      -3.258609      7.752386      3.010554
  H      -1.949812     -1.552751      5.307097
  H      -0.414210     -2.038866      4.574797
  H      -1.944115     -2.630974      2.930951
  H      -1.359057     -1.031174      2.354029
  H      -8.058428     -1.406943      3.346154
  H      -8.468343      1.339344     -0.327810
  H      -6.907140      2.848064     -1.563768
  H      -4.546438      3.088582     -0.830310
  H      -3.705926      1.850682      1.139353
  H      -4.642301     -0.115883      5.417300
  H      -3.943782     -1.210260      6.616428
  H      -5.978624     -0.440936      7.505858
  H      -4.737088      0.478960      8.418028
  H      -7.178122      5.919470      7.462152
  H      -9.853947      6.009307      3.749945
  H     -10.711550      4.288133      2.149530
  H     -10.072455      1.892089      2.437875
  H      -8.616922      1.198617      4.302751
  N      -0.960393      2.684344      3.785613
  H      -0.657671      3.306726      3.030772
