95
Coordinates from ORCA-job orca E -6596.337080403903
  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
95
Coordinates from ORCA-job orca E -6596.356436512604
  N      -2.411520      3.205889      5.852836
  Mo     -2.620985      1.346565      5.113744
  N      -3.126335      0.337073      6.728553
  C      -2.138641      0.067170      7.764899
  C      -1.164009      1.229986      7.921952
  N      -0.533069      1.592628      6.642994
  C      -0.095093      2.992155      6.612183
  C      -1.091621      3.794484      5.736802
  C       0.498045      0.656609      6.191554
  C       0.177389      0.368947      4.710524
  N      -1.219662      0.021247      4.701049
  H      -0.753464      3.752995      4.690439
  H      -1.081031      4.850519      6.045183
  H       0.907043      3.078255      6.178000
  H      -0.064608      3.409507      7.628341
  H       0.814495     -0.432007      4.308730
  H       0.351683      1.282085      4.119584
  H       0.428164     -0.281207      6.756016
  H       1.508882      1.068203      6.313954
  H      -2.623213     -0.096433      8.740163
  H      -1.593021     -0.865588      7.514283
  H      -1.741992      2.095201      8.267572
  H      -0.399366      0.984927      8.679527
  C      -3.351212      4.018630      6.596853
  C      -3.728015      5.359672      5.916054
  O      -4.884157      5.256636      5.073226
  C      -4.713308      5.138084      3.738235
  O      -3.627059      5.212411      3.179975
  C      -6.017810      4.967409      3.045417
  N      -6.900589      4.151365      3.622982
  C      -8.081521      4.004149      2.998405
  N      -8.490870      4.602961      1.897934
  C      -7.614622      5.459326      1.301951
  C      -8.002509      6.137177      0.126436
  C      -7.122078      6.998657     -0.489597
  C      -5.833646      7.212107      0.041917
  C      -5.427224      6.566224      1.188634
  C      -6.304928      5.673456      1.843823
  C      -1.523946     -1.378097      4.539367
  C      -1.903148     -1.687224      3.061605
  O      -2.289635     -0.504144      2.365084
  C      -3.318121      0.231189      2.912252
  O      -3.958459     -0.224251      3.910494
  C      -3.890081      1.192578      1.947425
  N      -5.172235      1.494235      2.212552
  C      -5.801934      2.348146      1.400138
  N      -5.305357      2.966301      0.348541
  C      -4.006872      2.685860      0.036760
  C      -3.442986      3.335567     -1.084059
  C      -2.145179      3.071301     -1.461827
  C      -1.374730      2.149651     -0.730729
  C      -1.897985      1.505064      0.372781
  C      -3.226464      1.751056      0.798898
  C      -4.311358     -0.487977      6.870499
  C      -5.315033     -0.010162      7.938806
  O      -5.815915      1.310046      7.697362
  C      -6.773394      1.465151      6.755994
  O      -7.160746      0.554730      6.034107
  C      -7.294146      2.857682      6.749451
  N      -6.486510      3.779461      7.275893
  C      -6.948504      5.038109      7.337853
  N      -8.118388      5.481701      6.933302
  C      -8.970506      4.562824      6.402160
  C     -10.247541      4.982140      5.966620
  C     -11.138257      4.063501      5.457524
  C     -10.787990      2.701182      5.365465
  C      -9.545614      2.262032      5.770710
  C      -8.604587      3.179595      6.292373
  H      -2.920905      4.291837      7.580203
  H      -4.284998      3.468099      6.771556
  H      -2.897769      5.746307      5.310732
  H      -4.007936      6.095132      6.680450
  H      -8.780528      3.305242      3.468355
  H      -9.000690      5.954230     -0.263506
  H      -7.419626      7.522154     -1.395900
  H      -5.152490      7.895780     -0.460211
  H      -4.429736      6.719896      1.591294
  H      -2.378886     -1.636738      5.175085
  H      -0.666543     -2.009513      4.819941
  H      -2.719731     -2.421708      3.025362
  H      -1.044266     -2.054661      2.489136
  H      -6.845036      2.542544      1.655163
  H      -4.073484      4.036591     -1.626870
  H      -1.714160      3.570683     -2.327570
  H      -0.350971      1.943953     -1.037446
  H      -1.284299      0.797520      0.917062
  H      -4.839915     -0.516149      5.911437
  H      -4.043420     -1.525127      7.149820
  H      -6.153226     -0.721013      7.964404
  H      -4.852335      0.064214      8.929607
  H      -6.266971      5.771822      7.777672
  H     -10.495476      6.036932      6.056678
  H     -12.123650      4.385340      5.126977
  H     -11.506842      1.987905      4.968062
  H      -9.271516      1.214312      5.689024
95
Coordinates from ORCA-job orca E -6596.366447025279
  N      -2.324912      3.195256      5.820277
  Mo     -2.566983      1.337995      5.121387
  N      -3.118801      0.357367      6.732246
  C      -2.122891      0.073923      7.762836
  C      -1.118465      1.209247      7.909072
  N      -0.476799      1.550327      6.623576
  C      -0.011643      2.948912      6.572037
  C      -0.990646      3.759544      5.684231
  C       0.531535      0.589719      6.162547
  C       0.196880      0.318718      4.681841
  N      -1.208252     -0.006833      4.680659
  H      -0.653498      3.701280      4.635202
  H      -0.961056      4.823355      5.976671
  H       0.994996      3.005295      6.135519
  H       0.033031      3.374232      7.587483
  H       0.813226     -0.495358      4.266466
  H       0.390426      1.232412      4.094675
  H       0.446044     -0.349188      6.728525
  H       1.553614      0.982800      6.282216
  H      -2.608034     -0.069400      8.744264
  H      -1.600802     -0.878508      7.520411
  H      -1.670703      2.096264      8.248217
  H      -0.356612      0.952367      8.670409
  C      -3.257868      4.011991      6.579752
  C      -3.646387      5.354736      5.937230
  O      -4.825162      5.269544      5.117380
  C      -4.673848      5.167573      3.782062
  O      -3.605234      5.200752      3.192640
  C      -6.012176      5.016890      3.123771
  N      -6.888046      4.233483      3.742785
  C      -8.095863      4.075877      3.145763
  N      -8.526575      4.655193      2.033379
  C      -7.645722      5.484831      1.400188
  C      -8.048918      6.139706      0.209843
  C      -7.168104      6.972370     -0.450522
  C      -5.858671      7.181951      0.048925
  C      -5.435069      6.559893      1.206370
  C      -6.316825      5.697031      1.908471
  C      -1.557499     -1.401032      4.516768
  C      -1.970369     -1.689962      3.043533
  O      -2.329123     -0.493628      2.350911
  C      -3.320012      0.277699      2.934612
  O      -3.949156     -0.156953      3.965689
  C      -3.875180      1.273230      1.990954
  N      -5.147779      1.625232      2.262807
  C      -5.751781      2.493730      1.432318
  N      -5.238604      3.090133      0.359905
  C      -3.943874      2.762180      0.056872
  C      -3.349285      3.379914     -1.072512
  C      -2.053288      3.069921     -1.443941
  C      -1.313368      2.129846     -0.695890
  C      -1.867665      1.513578      0.416152
  C      -3.192067      1.809648      0.832558
  C      -4.333784     -0.437434      6.881193
  C      -5.317089      0.064123      7.950326
  O      -5.826857      1.390008      7.706090
  C      -6.824800      1.487158      6.791978
  O      -7.236826      0.534548      6.147566
  C      -7.372204      2.883919      6.709525
  N      -6.569745      3.863443      7.127523
  C      -7.050218      5.126447      7.084922
  N      -8.246790      5.519323      6.676861
  C      -9.094781      4.532410      6.257483
  C     -10.394311      4.889289      5.817602
  C     -11.283346      3.912604      5.411532
  C     -10.907095      2.548785      5.428438
  C      -9.642280      2.167024      5.838909
  C      -8.703349      3.146284      6.259701
  H      -2.809235      4.272739      7.562363
  H      -4.187797      3.456773      6.774423
  H      -2.824906      5.756155      5.326667
  H      -3.916445      6.071711      6.727745
  H      -8.791994      3.397800      3.656758
  H      -9.062515      5.959677     -0.156533
  H      -7.479931      7.476518     -1.369777
  H      -5.175519      7.843683     -0.490478
  H      -4.422375      6.709646      1.581905
  H      -2.407259     -1.639332      5.166328
  H      -0.710619     -2.056373      4.786310
  H      -2.809165     -2.403194      3.025630
  H      -1.130948     -2.086725      2.456810
  H      -6.796063      2.732802      1.688183
  H      -3.957124      4.097776     -1.629777
  H      -1.600978      3.548249     -2.317913
  H      -0.289779      1.885278     -0.995012
  H      -1.279494      0.789163      0.977825
  H      -4.863209     -0.469684      5.922519
  H      -4.082900     -1.479965      7.170168
  H      -6.162070     -0.641636      7.997205
  H      -4.838065      0.141894      8.936805
  H      -6.357008      5.909160      7.425117
  H     -10.660786      5.949161      5.819437
  H     -12.286557      4.190641      5.076229
  H     -11.623969      1.787581      5.108858
  H      -9.348457      1.117791      5.838058
95
Coordinates from ORCA-job orca E -6596.373508702185
  N      -2.389824      3.168664      5.768890
  Mo     -2.558820      1.312204      5.087445
  N      -3.159308      0.319626      6.668164
  C      -2.176350      0.041010      7.713772
  C      -1.200034      1.192562      7.894944
  N      -0.529033      1.561441      6.630278
  C      -0.099690      2.977790      6.590974
  C      -1.065681      3.764969      5.668802
  C       0.513031      0.628478      6.183496
  C       0.225784      0.374504      4.692234
  N      -1.169745      0.012081      4.651342
  H      -0.693592      3.715681      4.631107
  H      -1.073514      4.831796      5.956097
  H       0.920150      3.054092      6.187601
  H      -0.093581      3.398567      7.609586
  H       0.869575     -0.419447      4.277241
  H       0.415254      1.301054      4.123908
  H       0.434419     -0.318855      6.737083
  H       1.521637      1.045477      6.338675
  H      -2.681246     -0.116603      8.684331
  H      -1.634560     -0.903256      7.479372
  H      -1.775789      2.068504      8.225108
  H      -0.453277      0.947137      8.675508
  C      -3.376572      3.942770      6.509143
  C      -3.798926      5.272583      5.882527
  O      -4.957921      5.149670      5.034369
  C      -4.766593      5.069183      3.705753
  O      -3.691133      5.123509      3.136019
  C      -6.098751      4.899466      3.019227
  N      -6.966787      4.103966      3.624037
  C      -8.160286      3.905848      2.998937
  N      -8.580525      4.467458      1.871217
  C      -7.701845      5.314397      1.256339
  C      -8.091140      5.950174      0.048417
  C      -7.214651      6.796527     -0.600484
  C      -5.919806      7.041363     -0.072624
  C      -5.509205      6.439886      1.100715
  C      -6.390091      5.564074      1.791954
  C      -1.492779     -1.388001      4.461222
  C      -1.878904     -1.658598      2.978581
  O      -2.242364     -0.458672      2.292056
  C      -3.245373      0.299407      2.881739
  O      -3.875916     -0.148987      3.917070
  C      -3.797934      1.297477      1.944731
  N      -5.087297      1.628728      2.170752
  C      -5.675177      2.471464      1.298788
  N      -5.139632      3.068595      0.231516
  C      -3.823377      2.770287     -0.008054
  C      -3.191641      3.389641     -1.117625
  C      -1.870618      3.110772     -1.428273
  C      -1.140402      2.198684     -0.635745
  C      -1.732307      1.579989      0.458120
  C      -3.080840      1.847235      0.809036
  C      -4.378403     -0.478225      6.781738
  C      -5.342608     -0.022152      7.880506
  O      -5.837104      1.331708      7.749855
  C      -6.843718      1.525889      6.858899
  O      -7.274707      0.656992      6.120398
  C      -7.363910      2.941587      6.931618
  N      -6.551961      3.842645      7.478628
  C      -7.000387      5.117935      7.572939
  N      -8.179466      5.590629      7.191948
  C      -9.036348      4.677219      6.638812
  C     -10.313862      5.120468      6.209844
  C     -11.214345      4.227115      5.659639
  C     -10.869677      2.861055      5.516277
  C      -9.626520      2.396716      5.912425
  C      -8.677506      3.290251      6.482094
  H      -2.963310      4.202983      7.508591
  H      -4.286468      3.346020      6.679335
  H      -2.978202      5.720152      5.302873
  H      -4.120292      5.960995      6.679714
  H      -8.847133      3.212708      3.501052
  H      -9.091721      5.742143     -0.340819
  H      -7.516737      7.283502     -1.533105
  H      -5.239052      7.712902     -0.604485
  H      -4.508052      6.615454      1.496348
  H      -2.345611     -1.651056      5.095872
  H      -0.636948     -2.029585      4.738688
  H      -2.704938     -2.386814      2.942921
  H      -1.024714     -2.038339      2.400970
  H      -6.735603      2.688477      1.503532
  H      -3.791827      4.085771     -1.711026
  H      -1.392311      3.592484     -2.287351
  H      -0.097282      1.976940     -0.883762
  H      -1.153673      0.877394      1.058473
  H      -4.899301     -0.473942      5.818685
  H      -4.134162     -1.533493      7.030594
  H      -6.196376     -0.718659      7.898882
  H      -4.849349     -0.014825      8.863855
  H      -6.292952      5.834971      8.012254
  H     -10.553677      6.180340      6.333488
  H     -12.199112      4.573915      5.331490
  H     -11.593067      2.164954      5.081140
  H      -9.357120      1.348712      5.785794
95
Coordinates from ORCA-job orca E -6596.381079888936
  N      -2.386782      3.141219      5.734396
  Mo     -2.531099      1.272475      5.117208
  N      -3.131409      0.310789      6.712559
  C      -2.137851      0.057523      7.752967
  C      -1.171183      1.219441      7.901905
  N      -0.511563      1.570674      6.625255
  C      -0.100184      2.992484      6.550954
  C      -1.072282      3.746679      5.613105
  C       0.536910      0.641064      6.183395
  C       0.248930      0.369261      4.697405
  N      -1.140388     -0.010785      4.668427
  H      -0.704915      3.678745      4.576579
  H      -1.092850      4.819545      5.872405
  H       0.918436      3.065855      6.146807
  H      -0.094473      3.432102      7.559904
  H       0.897446     -0.421065      4.285026
  H       0.426255      1.290953      4.118764
  H       0.469441     -0.298037      6.749607
  H       1.539728      1.071074      6.332575
  H      -2.630978     -0.084470      8.731317
  H      -1.592886     -0.886928      7.534989
  H      -1.747814      2.099161      8.217596
  H      -0.418009      0.997949      8.681293
  C      -3.372903      3.904208      6.483566
  C      -3.805121      5.236877      5.874700
  O      -4.975866      5.122668      5.039327
  C      -4.788486      5.065923      3.709553
  O      -3.713045      5.107202      3.140478
  C      -6.128226      4.972641      3.016231
  N      -7.030404      4.199858      3.598838
  C      -8.218374      4.053720      2.955610
  N      -8.605917      4.651541      1.838315
  C      -7.692220      5.478971      1.250402
  C      -8.044435      6.147615      0.050425
  C      -7.131696      6.969042     -0.575859
  C      -5.835833      7.155709     -0.032541
  C      -5.461495      6.521377      1.133499
  C      -6.381268      5.671205      1.800872
  C      -1.456557     -1.414539      4.493614
  C      -1.879534     -1.693697      3.023942
  O      -2.266584     -0.501590      2.334839
  C      -3.246431      0.269566      2.946760
  O      -3.838726     -0.161574      4.013803
  C      -3.836860      1.251608      2.027560
  N      -5.127061      1.548835      2.289081
  C      -5.767343      2.346920      1.418510
  N      -5.289894      2.937530      0.324459
  C      -3.968274      2.691737      0.060382
  C      -3.390721      3.322203     -1.069585
  C      -2.067110      3.103242     -1.406093
  C      -1.277651      2.241895     -0.618295
  C      -1.815847      1.612133      0.494870
  C      -3.166485      1.817652      0.870569
  C      -4.345479     -0.488208      6.842639
  C      -5.305337     -0.028301      7.937156
  O      -5.812414      1.320249      7.789303
  C      -6.816199      1.482166      6.889325
  O      -7.228352      0.596931      6.160870
  C      -7.343057      2.895964      6.924299
  N      -6.552618      3.807605      7.480832
  C      -7.005910      5.081620      7.524727
  N      -8.166361      5.544143      7.088759
  C      -8.998591      4.618415      6.522477
  C     -10.253321      5.053882      6.029581
  C     -11.129134      4.153036      5.457535
  C     -10.780271      2.786578      5.356378
  C      -9.558441      2.330130      5.816148
  C      -8.635899      3.231827      6.411187
  H      -2.948317      4.158977      7.478523
  H      -4.270548      3.296617      6.671041
  H      -2.993390      5.698759      5.294623
  H      -4.117128      5.911368      6.683173
  H      -8.932228      3.378494      3.437910
  H      -9.045299      5.982392     -0.351725
  H      -7.404505      7.479243     -1.502034
  H      -5.126195      7.806569     -0.546958
  H      -4.459603      6.650376      1.539967
  H      -2.289846     -1.680553      5.152266
  H      -0.589021     -2.044223      4.756939
  H      -2.700340     -2.427585      3.016004
  H      -1.039783     -2.075699      2.428908
  H      -6.825939      2.528618      1.647444
  H      -4.033762      3.980553     -1.656975
  H      -1.633087      3.594672     -2.279711
  H      -0.232493      2.068114     -0.883894
  H      -1.192066      0.952275      1.092100
  H      -4.863052     -0.500725      5.878587
  H      -4.095547     -1.538272      7.103144
  H      -6.151755     -0.731070      7.968299
  H      -4.812711     -0.003297      8.919129
  H      -6.320507      5.807785      7.973616
  H     -10.494664      6.114239      6.120347
  H     -12.094569      4.494324      5.078774
  H     -11.481738      2.084164      4.902040
  H      -9.285141      1.281968      5.720016
95
Coordinates from ORCA-job orca E -6596.384308890773
  N      -2.362095      3.122887      5.695074
  Mo     -2.502922      1.249389      5.124483
  N      -3.132525      0.312833      6.721894
  C      -2.141626      0.057103      7.763364
  C      -1.168190      1.212524      7.900509
  N      -0.507005      1.547630      6.619525
  C      -0.088786      2.968418      6.528470
  C      -1.044383      3.715135      5.572716
  C       0.539424      0.609034      6.186029
  C       0.263111      0.334846      4.700514
  N      -1.126981     -0.038330      4.663238
  H      -0.672670      3.631126      4.539587
  H      -1.060593      4.791609      5.814057
  H       0.935085      3.025661      6.136127
  H      -0.087397      3.418204      7.532081
  H       0.909288     -0.458673      4.291993
  H       0.449352      1.253977      4.120648
  H       0.461544     -0.325874      6.756389
  H       1.541866      1.035453      6.345080
  H      -2.631853     -0.073073      8.744585
  H      -1.605666     -0.893267      7.554447
  H      -1.734903      2.101104      8.207857
  H      -0.416821      0.994559      8.681713
  C      -3.338842      3.890162      6.451181
  C      -3.768636      5.229196      5.851732
  O      -4.952651      5.130360      5.031276
  C      -4.789398      5.081574      3.696642
  O      -3.721090      5.095504      3.111683
  C      -6.142546      5.016844      3.025759
  N      -7.055025      4.273182      3.633349
  C      -8.251584      4.145312      3.009410
  N      -8.639147      4.733610      1.890803
  C      -7.717815      5.533680      1.278089
  C      -8.074512      6.194099      0.076413
  C      -7.156049      6.988609     -0.573165
  C      -5.850535      7.155363     -0.051962
  C      -5.471675      6.526739      1.114595
  C      -6.397212      5.705528      1.805525
  C      -1.460130     -1.437777      4.483088
  C      -1.913592     -1.698185      3.020012
  O      -2.292750     -0.496847      2.342893
  C      -3.236868      0.303719      2.971649
  O      -3.815159     -0.104781      4.057537
  C      -3.816329      1.298505      2.070797
  N      -5.096193      1.622304      2.350432
  C      -5.736141      2.415076      1.479628
  N      -5.269940      2.977722      0.370059
  C      -3.952430      2.720065      0.095932
  C      -3.380316      3.331529     -1.045407
  C      -2.060771      3.105366     -1.386056
  C      -1.268471      2.255722     -0.591252
  C      -1.802378      1.641610      0.530623
  C      -3.149416      1.853592      0.908605
  C      -4.353614     -0.470748      6.863832
  C      -5.296489     -0.001709      7.966406
  O      -5.796689      1.347827      7.804324
  C      -6.818672      1.479392      6.918973
  O      -7.248233      0.562464      6.239955
  C      -7.352708      2.888230      6.911189
  N      -6.563886      3.826236      7.428348
  C      -7.026528      5.095329      7.420878
  N      -8.190358      5.530596      6.973905
  C      -9.019809      4.579625      6.448301
  C     -10.277907      4.989466      5.945604
  C     -11.150430      4.064363      5.411733
  C     -10.792853      2.699278      5.359699
  C      -9.567173      2.268339      5.829691
  C      -8.649097      3.194649      6.388366
  H      -2.902275      4.135904      7.443062
  H      -4.232995      3.284528      6.653962
  H      -2.962443      5.693246      5.267122
  H      -4.067175      5.899017      6.667576
  H      -8.971504      3.492460      3.511404
  H      -9.083646      6.044455     -0.307984
  H      -7.431970      7.492306     -1.500666
  H      -5.136680      7.784574     -0.584878
  H      -4.461909      6.639233      1.504186
  H      -2.284095     -1.699851      5.155882
  H      -0.595262     -2.076072      4.730050
  H      -2.744590     -2.420333      3.020202
  H      -1.091175     -2.091171      2.409145
  H      -6.786869      2.616141      1.719425
  H      -4.023327      3.982756     -1.638582
  H      -1.632042      3.583919     -2.267988
  H      -0.225827      2.076926     -0.858641
  H      -1.177340      0.989404      1.133630
  H      -4.878536     -0.485653      5.904023
  H      -4.107297     -1.521509      7.124286
  H      -6.147792     -0.696791      8.014522
  H      -4.795576      0.026409      8.943397
  H      -6.346043      5.845034      7.835675
  H     -10.523781      6.050326      5.997436
  H     -12.117933      4.385731      5.024140
  H     -11.489838      1.976543      4.933622
  H      -9.287787      1.219781      5.769578
95
Coordinates from ORCA-job orca E -6596.389529580585
  N      -2.355961      3.112833      5.659618
  Mo     -2.486239      1.232618      5.122597
  N      -3.140772      0.310300      6.720050
  C      -2.154460      0.052146      7.766817
  C      -1.178205      1.204894      7.900855
  N      -0.516123      1.531474      6.616972
  C      -0.092557      2.952795      6.518609
  C      -1.031646      3.694825      5.545982
  C       0.534143      0.588037      6.195571
  C       0.278012      0.314302      4.708234
  N      -1.113728     -0.054676      4.649949
  H      -0.651510      3.600411      4.516537
  H      -1.044961      4.773792      5.776103
  H       0.938149      3.000253      6.142405
  H      -0.101388      3.409153      7.519227
  H       0.927721     -0.479742      4.306543
  H       0.474427      1.233359      4.130766
  H       0.443851     -0.345483      6.766327
  H       1.534923      1.012241      6.372240
  H      -2.644166     -0.073658      8.748978
  H      -1.621756     -0.900814      7.562347
  H      -1.740456      2.097636      8.204310
  H      -0.427929      0.989207      8.683891
  C      -3.321490      3.882505      6.429800
  C      -3.738860      5.233336      5.848004
  O      -4.928075      5.151910      5.036611
  C      -4.776613      5.115093      3.699658
  O      -3.710596      5.127069      3.108923
  C      -6.132595      5.051726      3.041838
  N      -7.043617      4.319611      3.668713
  C      -8.239307      4.174559      3.050672
  N      -8.628371      4.733349      1.918464
  C      -7.712407      5.524829      1.286135
  C      -8.073457      6.155508      0.070360
  C      -7.158660      6.938560     -0.598780
  C      -5.853537      7.122007     -0.083729
  C      -5.470620      6.521548      1.096513
  C      -6.391926      5.714474      1.808149
  C      -1.457713     -1.450017      4.452256
  C      -1.935071     -1.685616      2.992312
  O      -2.311000     -0.474824      2.331657
  C      -3.227569      0.345248      2.973709
  O      -3.798522     -0.050919      4.073080
  C      -3.804312      1.344397      2.080975
  N      -5.086053      1.669667      2.353999
  C      -5.729693      2.436733      1.463235
  N      -5.264608      2.973225      0.341810
  C      -3.940520      2.732656      0.084145
  C      -3.364507      3.332369     -1.061019
  C      -2.036441      3.123711     -1.378722
  C      -1.239000      2.304839     -0.556665
  C      -1.777965      1.700900      0.567779
  C      -3.133743      1.894318      0.920862
  C      -4.364716     -0.467644      6.867952
  C      -5.295914      0.008478      7.977977
  O      -5.795604      1.357180      7.804721
  C      -6.842263      1.474011      6.943477
  O      -7.293182      0.538378      6.302311
  C      -7.372776      2.880603      6.913411
  N      -6.573233      3.826847      7.403806
  C      -7.031683      5.096238      7.376543
  N      -8.199841      5.525624      6.937979
  C      -9.040544      4.569823      6.439866
  C     -10.304412      4.977208      5.949709
  C     -11.188280      4.047614      5.442816
  C     -10.834690      2.681447      5.405162
  C      -9.603531      2.253113      5.863711
  C      -8.674337      3.182708      6.397252
  H      -2.875738      4.110467      7.422027
  H      -4.219484      3.284088      6.636769
  H      -2.932399      5.697174      5.263677
  H      -4.026552      5.897329      6.673066
  H      -8.954809      3.527566      3.567313
  H      -9.082424      5.992443     -0.309261
  H      -7.437384      7.419215     -1.537757
  H      -5.142533      7.740658     -0.632816
  H      -4.460214      6.645103      1.481452
  H      -2.273155     -1.717709      5.134429
  H      -0.593568     -2.095929      4.679407
  H      -2.772625     -2.400653      2.991976
  H      -1.125239     -2.080869      2.366199
  H      -6.784187      2.629825      1.690005
  H      -4.009879      3.961944     -1.675143
  H      -1.604424      3.594238     -2.263513
  H      -0.189063      2.141584     -0.805135
  H      -1.149441      1.071956      1.193522
  H      -4.897884     -0.484890      5.912499
  H      -4.117509     -1.519173      7.126286
  H      -6.148874     -0.682787      8.043579
  H      -4.784637      0.041651      8.949360
  H      -6.344615      5.853085      7.769027
  H     -10.544882      6.039923      5.988784
  H     -12.160015      4.366707      5.063747
  H     -11.539055      1.954375      4.998707
  H      -9.329424      1.202682      5.814468
95
Coordinates from ORCA-job orca E -6596.393867293222
  N      -2.362105      3.102084      5.619474
  Mo     -2.471039      1.211789      5.123487
  N      -3.141955      0.302974      6.723582
  C      -2.158064      0.048043      7.773573
  C      -1.185037      1.203691      7.899705
  N      -0.529838      1.521102      6.609004
  C      -0.105278      2.944659      6.499541
  C      -1.032186      3.676528      5.510094
  C       0.528897      0.575941      6.204166
  C       0.294770      0.296444      4.717143
  N      -1.096860     -0.071556      4.638656
  H      -0.646251      3.567736      4.483995
  H      -1.043868      4.758642      5.725069
  H       0.931223      2.986253      6.137861
  H      -0.124932      3.410774      7.495662
  H       0.950747     -0.497845      4.326359
  H       0.498414      1.213763      4.138578
  H       0.428329     -0.354787      6.777962
  H       1.526248      1.001703      6.397953
  H      -2.644804     -0.075418      8.757427
  H      -1.623636     -0.904500      7.571733
  H      -1.747472      2.097441      8.200130
  H      -0.431202      0.995765      8.681550
  C      -3.321057      3.870779      6.399981
  C      -3.739017      5.223289      5.823372
  O      -4.933554      5.138074      5.023281
  C      -4.795999      5.098725      3.683804
  O      -3.732699      5.112209      3.086869
  C      -6.154597      5.051640      3.036785
  N      -7.075972      4.343495      3.679286
  C      -8.277603      4.210989      3.070740
  N      -8.662650      4.756410      1.930150
  C      -7.738920      5.525493      1.281956
  C      -8.097718      6.145897      0.060440
  C      -7.175415      6.909329     -0.622386
  C      -5.865736      7.082067     -0.115415
  C      -5.484227      6.489543      1.070020
  C      -6.412209      5.702995      1.796178
  C      -1.451665     -1.461510      4.424114
  C      -1.956573     -1.673035      2.969245
  O      -2.331185     -0.453712      2.325646
  C      -3.220591      0.382328      2.981975
  O      -3.788929     -0.007982      4.090688
  C      -3.793326      1.389774      2.098125
  N      -5.070360      1.733945      2.370392
  C      -5.706793      2.494289      1.466158
  N      -5.236090      3.003265      0.334053
  C      -3.910786      2.758229      0.086977
  C      -3.321584      3.341155     -1.060493
  C      -1.987795      3.131310     -1.355384
  C      -1.197402      2.329812     -0.508220
  C      -1.750919      1.739780      0.616348
  C      -3.113115      1.931761      0.943301
  C      -4.365703     -0.473982      6.874071
  C      -5.288996      0.005784      7.989913
  O      -5.787122      1.353105      7.809097
  C      -6.852615      1.465597      6.968268
  O      -7.322153      0.520073      6.353289
  C      -7.377077      2.870414      6.929061
  N      -6.570957      3.817607      7.411171
  C      -7.023723      5.088607      7.376851
  N      -8.192051      5.519998      6.940362
  C      -9.038900      4.566266      6.449475
  C     -10.302737      4.977509      5.961887
  C     -11.192354      4.049363      5.460671
  C     -10.843679      2.681655      5.426612
  C      -9.612822      2.249363      5.884174
  C      -8.677835      3.176473      6.412107
  H      -2.868274      4.092537      7.390574
  H      -4.219951      3.275148      6.612598
  H      -2.936678      5.687786      5.233638
  H      -4.019233      5.887255      6.651640
  H      -9.000506      3.581310      3.598376
  H      -9.110944      5.992079     -0.312148
  H      -7.452327      7.382636     -1.565906
  H      -5.149230      7.684932     -0.675256
  H      -4.470227      6.603975      1.448712
  H      -2.256137     -1.736041      5.117826
  H      -0.587566     -2.115035      4.626957
  H      -2.800441     -2.381159      2.970483
  H      -1.160558     -2.069590      2.326127
  H      -6.760114      2.698926      1.686666
  H      -3.958842      3.960005     -1.693673
  H      -1.544844      3.590014     -2.241255
  H      -0.142690      2.168840     -0.738168
  H      -1.129499      1.122959      1.263034
  H      -4.906234     -0.490281      5.922046
  H      -4.116853     -1.526491      7.127158
  H      -6.142599     -0.683219      8.067324
  H      -4.770079      0.042760      8.957056
  H      -6.332931      5.845995      7.762547
  H     -10.537777      6.041750      5.997373
  H     -12.163828      4.371067      5.082501
  H     -11.551300      1.955465      5.023626
  H      -9.343730      1.197281      5.837481
95
Coordinates from ORCA-job orca E -6596.397683782011
  N      -2.376767      3.092647      5.578880
  Mo     -2.462245      1.190303      5.118711
  N      -3.147294      0.292240      6.721164
  C      -2.168935      0.043271      7.777469
  C      -1.201205      1.204397      7.898483
  N      -0.552026      1.513453      6.601676
  C      -0.126693      2.938590      6.483779
  C      -1.040884      3.659820      5.477325
  C       0.518049      0.568131      6.218875
  C       0.311225      0.280486      4.731728
  N      -1.079460     -0.087066      4.627424
  H      -0.647900      3.537683      4.455208
  H      -1.051044      4.744405      5.679645
  H       0.915708      2.977676      6.138323
  H      -0.160804      3.414272      7.475118
  H       0.975499     -0.514672      4.357148
  H       0.524008      1.194833      4.150971
  H       0.405499     -0.359751      6.795294
  H       1.510687      0.995959      6.432741
  H      -2.656617     -0.079505      8.760741
  H      -1.629675     -0.907264      7.578700
  H      -1.767421      2.097084      8.195345
  H      -0.444421      1.005338      8.679778
  C      -3.326086      3.856832      6.375682
  C      -3.740372      5.217959      5.814364
  O      -4.935665      5.143957      5.018270
  C      -4.800692      5.126149      3.676690
  O      -3.734787      5.147577      3.083151
  C      -6.154162      5.062266      3.028418
  N      -7.076100      4.358719      3.678308
  C      -8.272749      4.206531      3.065262
  N      -8.654042      4.724437      1.909234
  C      -7.733526      5.490651      1.253505
  C      -8.089676      6.085361      0.018597
  C      -7.170001      6.847225     -0.670890
  C      -5.866263      7.043101     -0.157296
  C      -5.486753      6.474790      1.041235
  C      -6.411338      5.690647      1.775256
  C      -1.441622     -1.471298      4.394895
  C      -1.965915     -1.662682      2.943799
  O      -2.340217     -0.437163      2.314095
  C      -3.212828      0.407914      2.978432
  O      -3.792210      0.011474      4.085586
  C      -3.788395      1.417036      2.096412
  N      -5.071580      1.745680      2.351709
  C      -5.710558      2.479997      1.424930
  N      -5.233791      2.974102      0.288595
  C      -3.898913      2.761056      0.068110
  C      -3.300120      3.343728     -1.074840
  C      -1.953242      3.168383     -1.332899
  C      -1.159126      2.404712     -0.453406
  C      -1.722749      1.813023      0.665244
  C      -3.099016      1.967071      0.952906
  C      -4.370866     -0.485391      6.866842
  C      -5.292129     -0.003885      7.985324
  O      -5.785371      1.342593      7.802121
  C      -6.867067      1.462460      6.982535
  O      -7.359597      0.515516      6.386521
  C      -7.382288      2.868164      6.953575
  N      -6.566466      3.807529      7.437977
  C      -7.011033      5.081493      7.419419
  N      -8.181727      5.523966      6.998344
  C      -9.037922      4.580909      6.504284
  C     -10.304783      5.003792      6.034185
  C     -11.203573      4.085232      5.530093
  C     -10.860669      2.716474      5.474484
  C      -9.627182      2.272627      5.915292
  C      -8.683450      3.188686      6.447275
  H      -2.867134      4.064429      7.366459
  H      -4.228386      3.265367      6.585894
  H      -2.937933      5.685569      5.226950
  H      -4.014344      5.874514      6.651248
  H      -8.995398      3.581277      3.598673
  H      -9.098691      5.914420     -0.358569
  H      -7.444978      7.301157     -1.624779
  H      -5.151626      7.643889     -0.722267
  H      -4.476685      6.606152      1.425015
  H      -2.237110     -1.755450      5.096194
  H      -0.577094     -2.130608      4.575331
  H      -2.813644     -2.366548      2.943757
  H      -1.178733     -2.057802      2.288662
  H      -6.770611      2.667172      1.627512
  H      -3.938352      3.935766     -1.732572
  H      -1.501694      3.627517     -2.214545
  H      -0.093998      2.275169     -0.654576
  H      -1.099811      1.225672      1.338194
  H      -4.914995     -0.495711      5.916162
  H      -4.123331     -1.539714      7.112594
  H      -6.146929     -0.691181      8.066559
  H      -4.769795      0.033438      8.950660
  H      -6.312207      5.831684      7.805809
  H     -10.534230      6.068867      6.084898
  H     -12.177341      4.415671      5.164802
  H     -11.574674      1.998146      5.067988
  H      -9.363442      1.219709      5.852835
95
Coordinates from ORCA-job orca E -6596.401151923556
  N      -2.394638      3.080721      5.535494
  Mo     -2.456655      1.163918      5.124652
  N      -3.139803      0.281277      6.738383
  C      -2.159415      0.047299      7.796583
  C      -1.199354      1.217222      7.900295
  N      -0.567230      1.512205      6.589939
  C      -0.144846      2.939542      6.452887
  C      -1.054199      3.642074      5.430197
  C       0.513686      0.566883      6.227287
  C       0.324810      0.262950      4.742511
  N      -1.065299     -0.105892      4.622089
  H      -0.660676      3.499739      4.410908
  H      -1.062635      4.730357      5.612232
  H       0.900766      2.977745      6.116738
  H      -0.188990      3.429937      7.436597
  H       0.995249     -0.534862      4.384994
  H       0.543267      1.170886      4.153238
  H       0.393869     -0.355499      6.811069
  H       1.501839      0.999233      6.452747
  H      -2.642791     -0.071840      8.782223
  H      -1.613181     -0.900070      7.602131
  H      -1.770018      2.108452      8.193111
  H      -0.432987      1.033144      8.675525
  C      -3.333420      3.842667      6.346257
  C      -3.752013      5.204454      5.788852
  O      -4.951521      5.127567      5.002038
  C      -4.824256      5.114525      3.658186
  O      -3.759843      5.150285      3.061668
  C      -6.177924      5.068353      3.014008
  N      -7.112178      4.384988      3.669490
  C      -8.312214      4.250660      3.059996
  N      -8.686158      4.764063      1.898131
  C      -7.754225      5.511117      1.236940
  C      -8.102633      6.104190     -0.000953
  C      -7.173255      6.850929     -0.694562
  C      -5.867173      7.032201     -0.182027
  C      -5.494165      6.463650      1.018830
  C      -6.428215      5.694518      1.757703
  C      -1.435326     -1.485228      4.376084
  C      -1.987977     -1.660186      2.933053
  O      -2.366577     -0.429940      2.317191
  C      -3.220930      0.421759      2.995667
  O      -3.812316      0.014813      4.098481
  C      -3.800868      1.436357      2.119149
  N      -5.082427      1.765969      2.370583
  C      -5.718746      2.493962      1.433757
  N      -5.237927      2.973734      0.292731
  C      -3.899988      2.769929      0.084334
  C      -3.291536      3.348063     -1.056060
  C      -1.938181      3.186359     -1.289998
  C      -1.146816      2.442990     -0.389802
  C      -1.720535      1.853207      0.724444
  C      -3.103948      1.990657      0.984968
  C      -4.360007     -0.501247      6.886938
  C      -5.279234     -0.019625      8.008119
  O      -5.772717      1.323177      7.818888
  C      -6.866986      1.439734      7.015688
  O      -7.366929      0.488299      6.432544
  C      -7.371757      2.847681      6.974558
  N      -6.555087      3.783612      7.466279
  C      -6.990591      5.060133      7.442208
  N      -8.155056      5.510487      7.009249
  C      -9.011026      4.572924      6.505842
  C     -10.270674      5.002930      6.022735
  C     -11.169213      4.089500      5.508412
  C     -10.833315      2.718854      5.454672
  C      -9.607068      2.267367      5.908736
  C      -8.663910      3.177794      6.452060
  H      -2.866253      4.047625      7.333445
  H      -4.236279      3.253516      6.560300
  H      -2.953658      5.672350      5.195945
  H      -4.018020      5.860287      6.629017
  H      -9.046560      3.643130      3.597767
  H      -9.114296      5.945559     -0.376546
  H      -7.442935      7.304225     -1.650366
  H      -5.144569      7.621211     -0.749441
  H      -4.482312      6.583427      1.401436
  H      -2.216237     -1.779968      5.090122
  H      -0.568601     -2.148866      4.528252
  H      -2.838563     -2.360670      2.940031
  H      -1.213329     -2.054070      2.262217
  H      -6.779400      2.682548      1.631534
  H      -3.925236      3.927099     -1.729508
  H      -1.478001      3.642816     -2.168654
  H      -0.076637      2.328650     -0.572824
  H      -1.102122      1.280169      1.414724
  H      -4.910056     -0.508678      5.939479
  H      -4.109648     -1.555746      7.127460
  H      -6.131681     -0.709521      8.093255
  H      -4.753729      0.022611      8.971670
  H      -6.291347      5.806103      7.835634
  H     -10.494499      6.069355      6.071722
  H     -12.137317      4.425498      5.132978
  H     -11.546591      2.004819      5.039202
  H      -9.348532      1.213175      5.848286
95
Coordinates from ORCA-job orca E -6596.404240345544
  N      -2.405351      3.058815      5.477211
  Mo     -2.445626      1.130145      5.118527
  N      -3.138803      0.268573      6.739600
  C      -2.165096      0.052905      7.808163
  C      -1.211614      1.229915      7.896999
  N      -0.585777      1.505133      6.577057
  C      -0.163360      2.933041      6.418807
  C      -1.061048      3.614162      5.372638
  C       0.505971      0.557472      6.244476
  C       0.344009      0.233632      4.762145
  N      -1.044915     -0.133441      4.619108
  H      -0.661748      3.448464      4.359287
  H      -1.067944      4.706203      5.531473
  H       0.887034      2.969201      6.097547
  H      -0.223599      3.440122      7.392916
  H       1.019496     -0.570581      4.429360
  H       0.575631      1.131771      4.162729
  H       0.373454     -0.357659      6.836731
  H       1.488615      0.993332      6.485840
  H      -2.654038     -0.056704      8.791921
  H      -1.612475     -0.893186      7.627491
  H      -1.787553      2.121737      8.177485
  H      -0.441582      1.062532      8.671696
  C      -3.336248      3.815398      6.301712
  C      -3.762775      5.178119      5.751990
  O      -4.965807      5.102936      4.970855
  C      -4.842627      5.111423      3.625267
  O      -3.779811      5.164445      3.027114
  C      -6.197181      5.060305      2.982683
  N      -7.131843      4.380339      3.641656
  C      -8.332969      4.245248      3.035408
  N      -8.708087      4.751683      1.869681
  C      -7.776165      5.495926      1.205290
  C      -8.126179      6.083801     -0.034873
  C      -7.199781      6.831012     -0.731633
  C      -5.894316      7.017709     -0.219887
  C      -5.519078      6.453474      0.982300
  C      -6.449933      5.682991      1.724434
  C      -1.422272     -1.508153      4.360574
  C      -1.989064     -1.668621      2.921555
  O      -2.362949     -0.433119      2.314922
  C      -3.205804      0.423843      3.003546
  O      -3.822506      0.002971      4.092024
  C      -3.783973      1.445288      2.129206
  N      -5.068297      1.762768      2.367248
  C      -5.699253      2.487524      1.422361
  N      -5.209465      2.968766      0.286042
  C      -3.865539      2.785010      0.098768
  C      -3.244865      3.374503     -1.029083
  C      -1.883856      3.239170     -1.233063
  C      -1.096238      2.512909     -0.315467
  C      -1.681741      1.909966      0.785374
  C      -3.073724      2.017610      1.012647
  C      -4.360117     -0.513479      6.882984
  C      -5.282615     -0.024652      7.998559
  O      -5.766987      1.319108      7.802213
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  C      -7.369146      2.853368      6.985660
  N      -6.544278      3.781205      7.479585
  C      -6.974853      5.059065      7.476242
  N      -8.144091      5.519618      7.064422
  C      -9.007384      4.590777      6.557819
  C     -10.272967      5.029568      6.098417
  C     -11.179952      4.125776      5.582293
  C     -10.846713      2.755897      5.500820
  C      -9.615391      2.295482      5.931658
  C      -8.664232      3.195697      6.478622
  H      -2.863235      4.017274      7.286349
  H      -4.237467      3.224120      6.516428
  H      -2.968447      5.651157      5.157659
  H      -4.024859      5.827756      6.598046
  H      -9.068686      3.643053      3.577033
  H      -9.137882      5.921792     -0.409006
  H      -7.471708      7.280713     -1.688507
  H      -5.173306      7.607446     -0.788621
  H      -4.507501      6.577549      1.363820
  H      -2.195294     -1.811389      5.080116
  H      -0.555637     -2.176155      4.494060
  H      -2.843637     -2.364060      2.931108
  H      -1.221398     -2.063671      2.243337
  H      -6.763270      2.667624      1.609223
  H      -3.874155      3.943147     -1.715487
  H      -1.413511      3.705361     -2.101182
  H      -0.019948      2.423974     -0.475244
  H      -1.068335      1.350043      1.490571
  H      -4.906240     -0.516316      5.933321
  H      -4.115350     -1.568937      7.123530
  H      -6.136674     -0.712780      8.081601
  H      -4.760328      0.019508      8.963950
  H      -6.267990      5.797227      7.870447
  H     -10.494374      6.095447      6.167001
  H     -12.152545      4.469076      5.225451
  H     -11.566363      2.049789      5.082787
  H      -9.359183      1.242098      5.851982
95
Coordinates from ORCA-job orca E -6596.406943285077
  N      -2.421091      3.036855      5.423711
  Mo     -2.446499      1.098236      5.122523
  N      -3.129185      0.260383      6.759925
  C      -2.151921      0.069839      7.830344
  C      -1.205905      1.254668      7.891108
  N      -0.598614      1.505871      6.555602
  C      -0.178845      2.933093      6.368443
  C      -1.075637      3.587407      5.305445
  C       0.499823      0.556208      6.243443
  C       0.348285      0.208969      4.766220
  N      -1.040858     -0.156949      4.616523
  H      -0.679742      3.394673      4.295792
  H      -1.080352      4.683270      5.436405
  H       0.872914      2.967878      6.051549
  H      -0.247020      3.458887      7.331716
  H       1.024161     -0.602918      4.453765
  H       0.587960      1.095012      4.152035
  H       0.361723     -0.350502      6.847042
  H       1.479212      0.996940      6.488281
  H      -2.638245     -0.026802      8.816512
  H      -1.593291     -0.874620      7.662793
  H      -1.785051      2.147544      8.161263
  H      -0.424588      1.106932      8.657747
  C      -3.336527      3.790089      6.268482
  C      -3.763629      5.158369      5.733122
  O      -4.971087      5.094273      4.958393
  C      -4.851604      5.128977      3.612206
  O      -3.790410      5.190443      3.012198
  C      -6.208469      5.088713      2.972417
  N      -7.148658      4.419875      3.634986
  C      -8.351902      4.294804      3.032696
  N      -8.724001      4.798086      1.864410
  C      -7.786026      5.531781      1.196485
  C      -8.133574      6.117826     -0.045478
  C      -7.204378      6.857631     -0.745830
  C      -5.897502      7.038013     -0.235779
  C      -5.524240      6.474422      0.967202
  C      -6.458157      5.711172      1.712925
  C      -1.424495     -1.528500      4.350355
  C      -2.016816     -1.676854      2.920257
  O      -2.392253     -0.436578      2.326614
  C      -3.219686      0.422470      3.036111
  O      -3.852011     -0.013907      4.112898
  C      -3.803165      1.449031      2.165800
  N      -5.089996      1.754551      2.394609
  C      -5.719994      2.475767      1.444763
  N      -5.226164      2.957531      0.311240
  C      -3.877973      2.789558      0.137742
  C      -3.251057      3.384973     -0.983327
  C      -1.885716      3.268670     -1.168077
  C      -1.099366      2.555902     -0.238768
  C      -1.690801      1.945469      0.854404
  C      -3.086958      2.033282      1.060457
  C      -4.346604     -0.525793      6.915109
  C      -5.265536     -0.032887      8.031920
  O      -5.750332      1.308449      7.825773
  C      -6.867214      1.419671      7.053211
  O      -7.392860      0.462372      6.504275
  C      -7.355758      2.835076      6.998975
  N      -6.534894      3.765531      7.495120
  C      -6.961635      5.043877      7.474370
  N      -8.124347      5.504475      7.043089
  C      -8.982020      4.572910      6.531598
  C     -10.240091      5.010293      6.050525
  C     -11.141253      4.104819      5.527942
  C     -10.809557      2.733911      5.460543
  C      -9.585954      2.274519      5.913231
  C      -8.641547      3.176859      6.468364
  H      -2.852075      3.984269      7.248590
  H      -4.237686      3.200097      6.486208
  H      -2.971732      5.634205      5.137828
  H      -4.016798      5.800359      6.587530
  H      -9.093607      3.704169      3.578721
  H      -9.146969      5.961191     -0.417299
  H      -7.475313      7.306389     -1.703362
  H      -5.173414      7.622337     -0.806136
  H      -4.511586      6.593729      1.346952
  H      -2.182846     -1.841228      5.081730
  H      -0.555594     -2.198019      4.459370
  H      -2.874362     -2.368167      2.941454
  H      -1.261854     -2.072361      2.228266
  H      -6.786312      2.648543      1.625470
  H      -3.878249      3.944551     -1.678933
  H      -1.410074      3.740170     -2.030353
  H      -0.019767      2.484987     -0.384146
  H      -1.080760      1.394512      1.570060
  H      -4.897706     -0.530479      5.968452
  H      -4.098627     -1.579741      7.157602
  H      -6.117198     -0.723191      8.119971
  H      -4.740615      0.018370      8.995653
  H      -6.257818      5.783663      7.871054
  H     -10.460367      6.077060      6.107789
  H     -12.107938      4.447425      5.154830
  H     -11.524260      2.026430      5.036481
  H      -9.329990      1.220243      5.845506
95
Coordinates from ORCA-job orca E -6596.409306873306
  N      -2.425181      3.008185      5.355886
  Mo     -2.439819      1.062607      5.111240
  N      -3.128483      0.253862      6.760108
  C      -2.157524      0.089180      7.841483
  C      -1.214545      1.277477      7.879233
  N      -0.611282      1.500288      6.534881
  C      -0.190147      2.924986      6.319072
  C      -1.077739      3.552394      5.232058
  C       0.491808      0.545015      6.251539
  C       0.360488      0.173528      4.779059
  N      -1.029064     -0.186639      4.612939
  H      -0.677963      3.330580      4.230163
  H      -1.079474      4.651470      5.332844
  H       0.865251      2.955891      6.014272
  H      -0.272477      3.470739      7.269667
  H       1.035054     -0.649169      4.493632
  H       0.617362      1.045065      4.151142
  H       0.341311     -0.352338      6.865805
  H       1.467577      0.987950      6.505852
  H      -2.650977      0.012275      8.825533
  H      -1.595979     -0.856886      7.697143
  H      -1.795566      2.174246      8.131258
  H      -0.429823      1.148118      8.645150
  C      -3.328466      3.757711      6.218732
  C      -3.763016      5.127232      5.693720
  O      -4.975307      5.061293      4.926439
  C      -4.863976      5.113270      3.579817
  O      -3.807493      5.197763      2.974546
  C      -6.225934      5.081215      2.947788
  N      -7.165335      4.415234      3.614017
  C      -8.372498      4.296749      3.019409
  N      -8.748431      4.801712      1.853311
  C      -7.810425      5.531978      1.181309
  C      -8.162646      6.119621     -0.058776
  C      -7.235988      6.858208     -0.763292
  C      -5.926366      7.035285     -0.259186
  C      -5.548477      6.469317      0.941084
  C      -6.479778      5.707027      1.690573
  C      -1.417595     -1.554896      4.334567
  C      -2.023145     -1.689345      2.907841
  O      -2.392702     -0.443271      2.325116
  C      -3.208719      0.418404      3.052105
  O      -3.864253     -0.033408      4.110681
  C      -3.786839      1.453768      2.182671
  N      -5.076553      1.751084      2.394334
  C      -5.694861      2.481539      1.442913
  N      -5.186223      2.973598      0.321539
  C      -3.834065      2.814873      0.169466
  C      -3.191116      3.424807     -0.934330
  C      -1.821620      3.322508     -1.092785
  C      -1.046590      2.609407     -0.154160
  C      -1.653594      1.983794      0.921381
  C      -3.054154      2.056433      1.098982
  C      -4.346559     -0.530113      6.922909
  C      -5.264769     -0.023080      8.034057
  O      -5.741795      1.318960      7.812430
  C      -6.871368      1.426018      7.056626
  O      -7.417580      0.462991      6.538746
  C      -7.357183      2.842914      7.000216
  N      -6.529836      3.773714      7.485803
  C      -6.957189      5.051399      7.471299
  N      -8.126843      5.511850      7.059133
  C      -8.990314      4.580108      6.556940
  C     -10.256448      5.017297      6.097129
  C     -11.164093      4.113106      5.584112
  C     -10.830316      2.743583      5.503314
  C      -9.599427      2.284463      5.935759
  C      -8.649195      3.185160      6.483492
  H      -2.834219      3.948221      7.194238
  H      -4.226772      3.165547      6.441050
  H      -2.976960      5.608321      5.095116
  H      -4.012256      5.763432      6.553545
  H      -9.114226      3.710924      3.570297
  H      -9.178379      5.965586     -0.425107
  H      -7.511030      7.308560     -1.718773
  H      -5.203771      7.619152     -0.831756
  H      -4.533790      6.586409      1.315926
  H      -2.168364     -1.876477      5.070153
  H      -0.548225     -2.225960      4.428096
  H      -2.885147     -2.374773      2.934126
  H      -1.276441     -2.086927      2.208241
  H      -6.763593      2.650140      1.610775
  H      -3.809125      3.985897     -1.636817
  H      -1.333299      3.805855     -1.941167
  H       0.036299      2.551817     -0.278717
  H      -1.054312      1.431363      1.645016
  H      -4.896469     -0.539253      5.975692
  H      -4.101745     -1.582487      7.174460
  H      -6.118780     -0.709483      8.127046
  H      -4.741096      0.035456      8.997993
  H      -6.247888      5.791280      7.858094
  H     -10.477673      6.083335      6.162593
  H     -12.136905      4.455884      5.227696
  H     -11.549700      2.037241      5.085519
  H      -9.342362      1.231140      5.859962
95
Coordinates from ORCA-job orca E -6596.411344058608
  N      -2.437170      2.978973      5.294215
  Mo     -2.443463      1.027076      5.105380
  N      -3.125431      0.247024      6.770656
  C      -2.153819      0.113212      7.857125
  C      -1.214724      1.305306      7.865154
  N      -0.621637      1.499506      6.510496
  C      -0.202814      2.920827      6.261497
  C      -1.089347      3.517341      5.155458
  C       0.483646      0.539980      6.248010
  C       0.362632      0.143450      4.781664
  N      -1.028407     -0.212623      4.608031
  H      -0.691601      3.263540      4.160125
  H      -1.088213      4.619083      5.221866
  H       0.854153      2.948865      5.962026
  H      -0.294029      3.488145      7.198225
  H       1.033743     -0.689772      4.520179
  H       0.632903      0.999492      4.138191
  H       0.326623     -0.347964      6.874092
  H       1.457341      0.986309      6.503850
  H      -2.648603      0.058210      8.841635
  H      -1.589183     -0.833930      7.735901
  H      -1.796829      2.205213      8.101257
  H      -0.422960      1.195249      8.626503
  C      -3.323799      3.726607      6.178628
  C      -3.757264      5.102430      5.669888
  O      -4.973134      5.045692      4.907368
  C      -4.868644      5.127316      3.561573
  O      -3.814369      5.219595      2.953375
  C      -6.233502      5.097880      2.934297
  N      -7.172465      4.435773      3.605188
  C      -8.382877      4.320925      3.016793
  N      -8.761083      4.822498      1.850426
  C      -7.823634      5.548649      1.173112
  C      -8.180111      6.133901     -0.066960
  C      -7.256131      6.871376     -0.776073
  C      -5.944948      7.049328     -0.276393
  C      -5.562737      6.484599      0.923183
  C      -6.490940      5.723073      1.677055
  C      -1.418165     -1.578792      4.317019
  C      -2.045108     -1.700858      2.897014
  O      -2.416977     -0.450702      2.327747
  C      -3.220135      0.410611      3.078066
  O      -3.888830     -0.058314      4.122578
  C      -3.798680      1.452702      2.210398
  N      -5.092756      1.736281      2.402868
  C      -5.701580      2.473727      1.449403
  N      -5.178372      2.978431      0.341226
  C      -3.822317      2.832876      0.211369
  C      -3.164760      3.457776     -0.875314
  C      -1.791365      3.371989     -1.006854
  C      -1.026711      2.660533     -0.058078
  C      -1.647867      2.019538      0.999742
  C      -3.052421      2.074664      1.148756
  C      -4.339876     -0.538633      6.952496
  C      -5.252641     -0.019790      8.062888
  O      -5.728015      1.320347      7.825954
  C      -6.870828      1.418424      7.087444
  O      -7.426441      0.448268      6.592768
  C      -7.350038      2.835687      7.010086
  N      -6.521909      3.769878      7.489285
  C      -6.947170      5.047850      7.460993
  N      -8.114928      5.506277      7.041894
  C      -8.977842      4.571621      6.543429
  C     -10.241258      5.007474      6.075000
  C     -11.147933      4.101211      5.563674
  C     -10.815255      2.730918      5.493108
  C      -9.587371      2.273067      5.935473
  C      -8.638743      3.175783      6.482379
  H      -2.817513      3.907449      7.149501
  H      -4.222485      3.136933      6.405284
  H      -2.973342      5.587808      5.072034
  H      -4.000333      5.730220      6.537442
  H      -9.124214      3.739675      3.572664
  H      -9.197413      5.979701     -0.428742
  H      -7.534611      7.320485     -1.731084
  H      -5.224416      7.632908     -0.851784
  H      -4.546922      6.602543      1.294264
  H      -2.156478     -1.912426      5.060018
  H      -0.545396     -2.247554      4.390636
  H      -2.909237     -2.382999      2.934074
  H      -1.310264     -2.098585      2.185097
  H      -6.773566      2.634069      1.602441
  H      -3.774619      4.018047     -1.585348
  H      -1.291579      3.867371     -1.841412
  H       0.059081      2.617582     -0.160987
  H      -1.058271      1.467176      1.731779
  H      -4.895841     -0.557989      6.008868
  H      -4.090997     -1.587429      7.214088
  H      -6.106765     -0.704240      8.166146
  H      -4.725752      0.048990      9.024256
  H      -6.238185      5.790426      7.843194
  H     -10.461149      6.074252      6.131780
  H     -12.118587      4.442973      5.200590
  H     -11.533298      2.022976      5.075794
  H      -9.331231      1.218945      5.868642
95
Coordinates from ORCA-job orca E -6596.413122291377
  N      -2.445651      2.947924      5.232485
  Mo     -2.443991      0.989243      5.098143
  N      -3.123145      0.239998      6.778858
  C      -2.152618      0.140563      7.871524
  C      -1.215615      1.334357      7.849506
  N      -0.627613      1.498800      6.488123
  C      -0.211780      2.915138      6.204293
  C      -1.097194      3.478778      5.078843
  C       0.478375      0.534825      6.246830
  C       0.369277      0.113277      4.787102
  N      -1.023283     -0.239068      4.603771
  H      -0.700713      3.190651      4.091993
  H      -1.092591      4.582191      5.107577
  H       0.846987      2.939834      5.910847
  H      -0.312211      3.505584      7.125446
  H       1.036617     -0.730349      4.551106
  H       0.654271      0.952962      4.128601
  H       0.314861     -0.343400      6.884855
  H       1.450401      0.984137      6.503761
  H      -2.650635      0.112080      8.855269
  H      -1.586045     -0.808518      7.778883
  H      -1.798173      2.238142      8.066980
  H      -0.420032      1.243069      8.609276
  C      -3.315976      3.695402      6.135959
  C      -3.750595      5.075011      5.639682
  O      -4.969403      5.020880      4.881706
  C      -4.872737      5.127634      3.537391
  O      -3.822219      5.245582      2.926689
  C      -6.240336      5.104959      2.915923
  N      -7.177742      4.440685      3.586701
  C      -8.391155      4.331170      3.002882
  N      -8.771983      4.836831      1.839495
  C      -7.835890      5.563936      1.161373
  C      -8.195997      6.153006     -0.075828
  C      -7.274001      6.893104     -0.785044
  C      -5.961537      7.069557     -0.288207
  C      -5.575705      6.500444      0.908317
  C      -6.501511      5.736035      1.662175
  C      -1.410011     -1.603526      4.295362
  C      -2.058054     -1.714619      2.882221
  O      -2.439066     -0.463014      2.326051
  C      -3.232261      0.394759      3.099367
  O      -3.906874     -0.091642      4.132840
  C      -3.813735      1.441725      2.233373
  N      -5.113351      1.706448      2.402420
  C      -5.711081      2.453655      1.448027
  N      -5.170244      2.978759      0.358357
  C      -3.810502      2.849345      0.254529
  C      -3.136251      3.495702     -0.809300
  C      -1.759305      3.427431     -0.910333
  C      -1.007561      2.712018      0.046447
  C      -1.644815      2.049993      1.080997
  C      -3.053036      2.087346      1.198527
  C      -4.334533     -0.545434      6.980738
  C      -5.244174     -0.009711      8.085981
  O      -5.714787      1.328337      7.829602
  C      -6.869118      1.419670      7.106780
  O      -7.438155      0.442006      6.641923
  C      -7.344213      2.835756      7.013248
  N      -6.514311      3.774113      7.483339
  C      -6.940254      5.051678      7.446693
  N      -8.109751      5.506561      7.028874
  C      -8.973381      4.568609      6.537320
  C     -10.238036      5.001519      6.069709
  C     -11.145141      4.092243      5.563712
  C     -10.810702      2.722274      5.497429
  C      -9.581717      2.267251      5.940425
  C      -8.633343      3.172581      6.483091
  H      -2.798332      3.869835      7.101832
  H      -4.214541      3.108319      6.369268
  H      -2.969661      5.564885      5.041670
  H      -3.990119      5.696538      6.512794
  H      -9.131469      3.750070      3.560097
  H      -9.214462      5.999964     -0.434869
  H      -7.555083      7.345620     -1.737719
  H      -5.242847      7.655722     -0.863351
  H      -4.558879      6.617271      1.276968
  H      -2.135492     -1.952620      5.044008
  H      -0.531888     -2.266726      4.349072
  H      -2.921203     -2.397172      2.930737
  H      -1.334264     -2.109956      2.157715
  H      -6.787129      2.602343      1.581954
  H      -3.736383      4.058973     -1.525192
  H      -1.246528      3.939649     -1.726640
  H       0.080784      2.683610     -0.031869
  H      -1.066413      1.493250      1.819226
  H      -4.895109     -0.579674      6.040043
  H      -4.082172     -1.589447      7.257218
  H      -6.100434     -0.689780      8.199274
  H      -4.716599      0.070713      9.045991
  H      -6.230504      5.797583      7.821241
  H     -10.458576      6.068411      6.122024
  H     -12.116796      4.431661      5.201028
  H     -11.528395      2.012023      5.083328
  H      -9.324959      1.212951      5.878153
95
Coordinates from ORCA-job orca E -6596.414835097001
  N      -2.450096      2.915765      5.171977
  Mo     -2.439696      0.948134      5.093223
  N      -3.122172      0.230448      6.786474
  C      -2.155176      0.167527      7.886149
  C      -1.219394      1.361727      7.836305
  N      -0.630204      1.496604      6.472445
  C      -0.217573      2.906259      6.154578
  C      -1.099553      3.435982      5.008304
  C       0.475968      0.528524      6.253471
  C       0.382608      0.083953      4.800174
  N      -1.011005     -0.265775      4.602297
  H      -0.700903      3.112359      4.032886
  H      -1.090153      4.539634      4.997506
  H       0.843618      2.927527      5.869676
  H      -0.328851      3.520372      7.058683
  H       1.047029     -0.768688      4.590506
  H       0.683458      0.907816      4.128958
  H       0.305195     -0.340389      6.902271
  H       1.446205      0.980223      6.513109
  H      -2.659045      0.168049      8.867085
  H      -1.587058     -0.783241      7.826524
  H      -1.802722      2.269538      8.032612
  H      -0.424187      1.288327      8.598444
  C      -3.306093      3.666119      6.088414
  C      -3.739258      5.049347      5.601178
  O      -4.960674      5.001047      4.846505
  C      -4.874485      5.137202      3.504590
  O      -3.828419      5.271237      2.888955
  C      -6.245742      5.115506      2.891057
  N      -7.178789      4.448545      3.565182
  C      -8.397308      4.343542      2.990485
  N      -8.785452      4.852910      1.831653
  C      -7.854103      5.581644      1.149184
  C      -8.223580      6.175430     -0.082823
  C      -7.307418      6.920223     -0.794723
  C      -5.992193      7.096651     -0.305678
  C      -5.596988      6.522141      0.885327
  C      -6.516132      5.752137      1.641751
  C      -1.389503     -1.628830      4.272078
  C      -2.058582     -1.731092      2.866651
  O      -2.457298     -0.480712      2.324390
  C      -3.244567      0.369248      3.119487
  O      -3.917389     -0.135174      4.144357
  C      -3.831159      1.421221      2.257117
  N      -5.135284      1.665805      2.405097
  C      -5.722789      2.429115      1.455767
  N      -5.166097      2.981505      0.388308
  C      -3.804058      2.866873      0.306921
  C      -3.115694      3.539435     -0.731449
  C      -1.736594      3.486864     -0.805300
  C      -0.996538      2.760731      0.153135
  C      -1.647316      2.073008      1.161454
  C      -3.058175      2.094628      1.251467
  C      -4.329883     -0.554964      7.006151
  C      -5.238976     -0.003792      8.104672
  O      -5.706414      1.331179      7.830475
  C      -6.871979      1.417951      7.124263
  O      -7.453059      0.434857      6.685054
  C      -7.339352      2.833318      7.013869
  N      -6.505228      3.773268      7.475129
  C      -6.927543      5.051599      7.428932
  N      -8.096820      5.506570      7.010885
  C      -8.963860      4.568102      6.526351
  C     -10.227740      5.001864      6.058037
  C     -11.137746      4.092139      5.557416
  C     -10.806249      2.721414      5.497301
  C      -9.578210      2.265384      5.942567
  C      -8.627406      3.170698      6.480459
  H      -2.780158      3.835656      7.050561
  H      -4.205900      3.083494      6.327799
  H      -2.959414      5.542232      5.004340
  H      -3.975913      5.665692      6.478789
  H      -9.134064      3.762033      3.551577
  H      -9.244421      6.023017     -0.435085
  H      -7.595473      7.377148     -1.743149
  H      -5.278797      7.687490     -0.882543
  H      -4.578186      6.639352      1.247887
  H      -2.101241     -1.997343      5.024617
  H      -0.503799     -2.282732      4.305226
  H      -2.916580     -2.418986      2.927044
  H      -1.344627     -2.119742      2.128828
  H      -6.801942      2.566848      1.572747
  H      -3.707120      4.110110     -1.448543
  H      -1.212828      4.019442     -1.601225
  H       0.093345      2.744723      0.096628
  H      -1.078637      1.506256      1.899736
  H      -4.893230     -0.605789      6.067624
  H      -4.073445     -1.593494      7.298531
  H      -6.096522     -0.680629      8.226242
  H      -4.712128      0.088021      9.064020
  H      -6.215023      5.798445      7.796098
  H     -10.445360      6.069544      6.104722
  H     -12.108850      4.432091      5.193920
  H     -11.525559      2.010821      5.086700
  H      -9.324775      1.210041      5.886195
95
Coordinates from ORCA-job orca E -6596.416512447803
  N      -2.451073      2.884176      5.114954
  Mo     -2.430072      0.904485      5.092388
  N      -3.121583      0.217716      6.794470
  C      -2.159449      0.192043      7.900485
  C      -1.225070      1.386589      7.825902
  N      -0.629356      1.494778      6.463489
  C      -0.220929      2.896712      6.114419
  C      -1.097323      3.391845      4.946848
  C       0.477968      0.524547      6.266495
  C       0.403370      0.060447      4.818902
  N      -0.990033     -0.290573      4.602283
  H      -0.692636      3.033668      3.985513
  H      -1.082362      4.494275      4.896688
  H       0.843186      2.915798      5.840046
  H      -0.344695      3.533852      7.000820
  H       1.067431     -0.798121      4.634145
  H       0.718678      0.871225      4.138394
  H       0.300951     -0.336476      6.924284
  H       1.445863      0.979420      6.530360
  H      -2.671032      0.222407      8.876841
  H      -1.589484     -0.759383      7.876728
  H      -1.810493      2.297451      8.000009
  H      -0.433847      1.330236      8.593941
  C      -3.294820      3.638382      6.039573
  C      -3.726011      5.024999      5.560712
  O      -4.949624      4.982858      4.808579
  C      -4.873280      5.150842      3.470689
  O      -3.832809      5.311659      2.851628
  C      -6.248131      5.130566      2.864296
  N      -7.175006      4.454039      3.536650
  C      -8.397837      4.352382      2.969035
  N      -8.793788      4.870558      1.817245
  C      -7.868600      5.607095      1.135308
  C      -8.247458      6.210201     -0.089228
  C      -7.337949      6.964784     -0.799385
  C      -6.020730      7.141950     -0.315969
  C      -5.616247      6.558263      0.867574
  C      -6.528137      5.777530      1.622262
  C      -1.353438     -1.653070      4.247666
  C      -2.044255     -1.750086      2.851652
  O      -2.471269     -0.503847      2.325339
  C      -3.257506      0.332104      3.141879
  O      -3.919759     -0.191171      4.161205
  C      -3.856289      1.386255      2.284421
  N      -5.165449      1.602545      2.412928
  C      -5.749525      2.379430      1.470780
  N      -5.182572      2.964438      0.426697
  C      -3.818621      2.870892      0.364408
  C      -3.123127      3.574127     -0.648904
  C      -1.742757      3.541554     -0.700360
  C      -1.008117      2.804657      0.254882
  C      -1.665250      2.087513      1.237478
  C      -3.077986      2.089702      1.305652
  C      -4.326473     -0.566060      7.029831
  C      -5.236965      0.001254      8.119360
  O      -5.698243      1.333829      7.827962
  C      -6.871199      1.419168      7.133703
  O      -7.464580      0.432663      6.718150
  C      -7.330685      2.834373      7.008167
  N      -6.493185      3.775756      7.461929
  C      -6.911955      5.054934      7.406546
  N      -8.080819      5.510182      6.986996
  C      -8.950573      4.571148      6.508524
  C     -10.213500      5.005197      6.038276
  C     -11.125552      4.094560      5.542223
  C     -10.796582      2.723077      5.488838
  C      -9.569646      2.266476      5.937435
  C      -8.617204      3.172412      6.471092
  H      -2.763279      3.804570      6.999345
  H      -4.196322      3.060346      6.284201
  H      -2.946772      5.521110      4.965779
  H      -3.960875      5.636007      6.442793
  H      -9.129819      3.764792      3.529805
  H      -9.269886      6.057426     -0.436809
  H      -7.632875      7.429518     -1.741973
  H      -5.313299      7.741511     -0.891319
  H      -4.596067      6.676528      1.225823
  H      -2.049146     -2.045951      5.002984
  H      -0.457040     -2.292629      4.258896
  H      -2.891822     -2.449622      2.924262
  H      -1.338736     -2.125974      2.099056
  H      -6.832191      2.500652      1.572545
  H      -3.710771      4.151670     -1.363591
  H      -1.213390      4.097641     -1.476297
  H       0.082694      2.803830      0.215977
  H      -1.100696      1.510811      1.971562
  H      -4.890708     -0.633713      6.092745
  H      -4.067741     -1.599152      7.339227
  H      -6.097294     -0.671149      8.245995
  H      -4.713017      0.102277      9.079487
  H      -6.197046      5.802505      7.767706
  H     -10.428715      6.073650      6.079160
  H     -12.096019      4.434685      5.176998
  H     -11.516979      2.011687      5.081330
  H      -9.319197      1.210043      5.887227
95
Coordinates from ORCA-job orca E -6596.418085057125
  N      -2.448035      2.855628      5.063318
  Mo     -2.414532      0.859381      5.097653
  N      -3.122413      0.200166      6.803268
  C      -2.167299      0.210593      7.915298
  C      -1.235873      1.407106      7.821092
  N      -0.627814      1.494313      6.464331
  C      -0.224148      2.888410      6.089865
  C      -1.089692      3.349422      4.900138
  C       0.482628      0.524156      6.289852
  C       0.431797      0.044179      4.847051
  N      -0.958713     -0.313581      4.604870
  H      -0.672838      2.959703      3.956375
  H      -1.067976      4.449394      4.812198
  H       0.843638      2.907760      5.829716
  H      -0.363480      3.546445      6.958705
  H       1.099360     -0.816482      4.686363
  H       0.760109      0.845781      4.161481
  H       0.299940     -0.330634      6.954450
  H       1.446831      0.983454      6.561298
  H      -2.688432      0.269738      8.885369
  H      -1.594219     -0.739418      7.929145
  H      -1.825721      2.318902      7.973511
  H      -0.452752      1.366468      8.598839
  C      -3.283196      3.616001      5.988197
  C      -3.709060      5.005952      5.514312
  O      -4.933850      4.972016      4.762307
  C      -4.866470      5.175308      3.430469
  O      -3.832305      5.362950      2.808499
  C      -6.245428      5.153338      2.830417
  N      -7.163375      4.463701      3.499937
  C      -8.391302      4.364140      2.941292
  N      -8.798107      4.893722      1.799241
  C      -7.881501      5.641315      1.118498
  C      -8.273013      6.256401     -0.095993
  C      -7.372931      7.024198     -0.803585
  C      -6.053242      7.203435     -0.327425
  C      -5.636325      6.608522      0.846107
  C      -6.538136      5.812887      1.598044
  C      -1.299285     -1.676447      4.224976
  C      -2.011725     -1.772226      2.840380
  O      -2.475623     -0.532819      2.331268
  C      -3.265441      0.284209      3.166910
  O      -3.910244     -0.255767      4.184095
  C      -3.882698      1.336452      2.314694
  N      -5.195878      1.519087      2.431189
  C      -5.785659      2.310572      1.503095
  N      -5.217888      2.934746      0.483278
  C      -3.853004      2.864707      0.429766
  C      -3.161124      3.602560     -0.561468
  C      -1.780875      3.590476     -0.602852
  C      -1.042037      2.839078      0.338697
  C      -1.694694      2.089102      1.298410
  C      -3.108365      2.072275      1.358349
  C      -4.324149     -0.582983      7.048878
  C      -5.239710     -0.002887      8.127799
  O      -5.695166      1.327808      7.822811
  C      -6.872571      1.415045      7.137676
  O      -7.477243      0.428665      6.738193
  C      -7.321466      2.832103      6.999098
  N      -6.479301      3.771527      7.448335
  C      -6.890280      5.052803      7.384589
  N      -8.056271      5.512516      6.961140
  C      -8.930449      4.576110      6.486398
  C     -10.190303      5.014492      6.012275
  C     -11.105971      4.106180      5.518469
  C     -10.783670      2.732984      5.471218
  C      -9.560101      2.271752      5.924693
  C      -8.604310      3.175168      6.456633
  H      -2.750737      3.781781      6.947886
  H      -4.187743      3.043961      6.236466
  H      -2.928276      5.503683      4.922817
  H      -3.943448      5.612724      6.399639
  H      -9.116624      3.767724      3.501240
  H      -9.297259      6.102437     -0.437608
  H      -7.677209      7.498777     -1.738281
  H      -5.354108      7.814821     -0.900513
  H      -4.614664      6.729320      1.199054
  H      -1.975928     -2.099214      4.982097
  H      -0.389267     -2.296251      4.212818
  H      -2.844082     -2.488934      2.923865
  H      -1.313149     -2.129576      2.072252
  H      -6.871077      2.411694      1.596356
  H      -3.752182      4.188441     -1.266408
  H      -1.254024      4.172494     -1.361284
  H       0.048871      2.852466      0.306190
  H      -1.126132      1.498034      2.017686
  H      -4.885966     -0.666419      6.111661
  H      -4.064195     -1.611026      7.374565
  H      -6.102348     -0.672292      8.254728
  H      -4.721400      0.104582      9.090431
  H      -6.171560      5.798208      7.742408
  H     -10.400042      6.084231      6.048029
  H     -12.074109      4.449673      5.150167
  H     -11.506563      2.023270      5.065164
  H      -9.315902      1.213636      5.880118
95
Coordinates from ORCA-job orca E -6596.419504422672
  N      -2.447464      2.824324      5.015835
  Mo     -2.395782      0.813565      5.110942
  N      -3.117000      0.179745      6.820363
  C      -2.169522      0.225730      7.937213
  C      -1.245429      1.426484      7.823003
  N      -0.628496      1.494771      6.470228
  C      -0.231988      2.882656      6.071656
  C      -1.085080      3.308128      4.860348
  C       0.487607      0.526669      6.319434
  C       0.462234      0.030964      4.882083
  N      -0.922195     -0.338306      4.611673
  H      -0.654677      2.890208      3.935009
  H      -1.057645      4.405013      4.736635
  H       0.839270      2.906480      5.825891
  H      -0.388425      3.559045      6.923571
  H       1.136822     -0.828486      4.745459
  H       0.801158      0.825603      4.193046
  H       0.299957     -0.321750      6.991044
  H       1.446623      0.992470      6.599707
  H      -2.698896      0.310487      8.901348
  H      -1.590527     -0.719559      7.985968
  H      -1.841994      2.336865      7.956360
  H      -0.468705      1.403147      8.608276
  C      -3.276574      3.590204      5.938094
  C      -3.695045      4.983565      5.468497
  O      -4.919637      4.955854      4.713942
  C      -4.854207      5.201775      3.390891
  O      -3.824722      5.427195      2.774662
  C      -6.234692      5.178093      2.788374
  N      -7.142732      4.464521      3.442944
  C      -8.373107      4.367144      2.887578
  N      -8.788445      4.918054      1.759628
  C      -7.880472      5.687403      1.092235
  C      -8.282272      6.324916     -0.107435
  C      -7.392237      7.116339     -0.800811
  C      -6.072620      7.298565     -0.324384
  C      -5.645736      6.683116      0.834705
  C      -6.537161      5.861251      1.571565
  C      -1.237463     -1.701413      4.208229
  C      -1.970673     -1.796343      2.835537
  O      -2.474506     -0.564740      2.345651
  C      -3.268511      0.228798      3.201778
  O      -3.889026     -0.328229      4.221423
  C      -3.919881      1.270429      2.357868
  N      -5.237842      1.404841      2.471239
  C      -5.850323      2.202670      1.561718
  N      -5.298205      2.871980      0.563046
  C      -3.931916      2.839409      0.507748
  C      -3.260422      3.616920     -0.467530
  C      -1.881071      3.638374     -0.510981
  C      -1.121893      2.880869      0.410126
  C      -1.753241      2.093353      1.352928
  C      -3.166311      2.044824      1.416917
  C      -4.315391     -0.603610      7.075422
  C      -5.237451     -0.009000      8.141017
  O      -5.683407      1.321031      7.819658
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  O      -7.474150      0.425694      6.747437
  C      -7.298223      2.830777      6.981798
  N      -6.455582      3.768066      7.433362
  C      -6.859182      5.051309      7.360659
  N      -8.019619      5.515205      6.925667
  C      -8.894061      4.580962      6.447720
  C     -10.148222      5.023148      5.961813
  C     -11.063506      4.117221      5.463321
  C     -10.746768      2.742382      5.422875
  C      -9.529331      2.277056      5.888596
  C      -8.574183      3.178258      6.426138
  H      -2.746545      3.757326      6.899513
  H      -4.184392      3.023636      6.187833
  H      -2.912192      5.482929      4.881260
  H      -3.929369      5.586209      6.356792
  H      -9.091111      3.752185      3.436802
  H      -9.306265      6.168721     -0.448947
  H      -7.704159      7.608440     -1.723907
  H      -5.381930      7.930235     -0.885721
  H      -4.624699      6.807656      1.188194
  H      -1.891202     -2.156880      4.967405
  H      -0.313442     -2.299232      4.170198
  H      -2.784694     -2.533486      2.925881
  H      -1.277996     -2.130104      2.051493
  H      -6.938754      2.268500      1.652960
  H      -3.866764      4.203954     -1.158194
  H      -1.369718      4.250107     -1.256647
  H      -0.031648      2.918729      0.373572
  H      -1.168503      1.493992      2.051950
  H      -4.873254     -0.703888      6.137743
  H      -4.055142     -1.625937      7.419301
  H      -6.103930     -0.673957      8.265346
  H      -4.727469      0.104119      9.107584
  H      -6.140110      5.794531      7.722240
  H     -10.353480      6.093998      5.992256
  H     -12.027125      4.463837      5.085976
  H     -11.469155      2.034326      5.012891
  H      -9.290036      1.217575      5.850135
95
Coordinates from ORCA-job orca E -6596.420926873124
  N      -2.443579      2.796736      4.980720
  Mo     -2.372122      0.771913      5.135846
  N      -3.103429      0.159124      6.849405
  C      -2.165290      0.238236      7.970845
  C      -1.251222      1.445413      7.838138
  N      -0.628389      1.498397      6.488127
  C      -0.239708      2.881332      6.069686
  C      -1.077486      3.273088      4.838308
  C       0.494679      0.533485      6.358902
  C       0.495430      0.023619      4.926402
  N      -0.880012     -0.360754      4.625594
  H      -0.631555      2.831581      3.932085
  H      -1.043477      4.366380      4.683086
  H       0.834775      2.912740      5.838535
  H      -0.414177      3.571940      6.906629
  H       1.179778     -0.831732      4.813207
  H       0.843327      0.814033      4.236327
  H       0.302906     -0.309488      7.036257
  H       1.447473      1.006729      6.648841
  H      -2.701967      0.344315      8.929355
  H      -1.578480     -0.699874      8.050433
  H      -1.855805      2.352557      7.956133
  H      -0.479337      1.438831      8.628793
  C      -3.269956      3.569391      5.895579
  C      -3.673687      4.967548      5.427104
  O      -4.893286      4.947480      4.660736
  C      -4.822382      5.243897      3.350089
  O      -3.796215      5.511897      2.747250
  C      -6.202048      5.217586      2.737370
  N      -7.098447      4.472751      3.367676
  C      -8.330061      4.378435      2.813049
  N      -8.753591      4.959734      1.705065
  C      -7.854854      5.757859      1.059826
  C      -8.266710      6.427032     -0.119195
  C      -7.387711      7.249097     -0.789301
  C      -6.069136      7.432835     -0.308950
  C      -5.632699      6.788467      0.830139
  C      -6.512947      5.932712      1.542167
  C      -1.166985     -1.723814      4.201436
  C      -1.921058     -1.819945      2.841158
  O      -2.468656     -0.598548      2.369508
  C      -3.267913      0.168223      3.245795
  O      -3.855645     -0.405871      4.274432
  C      -3.970223      1.188338      2.414057
  N      -5.290747      1.264903      2.545086
  C      -5.947356      2.061383      1.665083
  N      -5.435524      2.778877      0.680173
  C      -4.069732      2.790895      0.597379
  C      -3.443783      3.608525     -0.375466
  C      -2.067758      3.670075     -0.449136
  C      -1.266073      2.912876      0.435923
  C      -1.851660      2.088105      1.375428
  C      -3.261009      2.001870      1.472769
  C      -4.297314     -0.627164      7.111041
  C      -5.230617     -0.020699      8.160653
  O      -5.670970      1.307515      7.821263
  C      -6.840571      1.394902      7.128798
  O      -7.460893      0.412256      6.747721
  C      -7.270624      2.819056      6.957144
  N      -6.432936      3.754741      7.417959
  C      -6.829031      5.039443      7.331603
  N      -7.979472      5.505942      6.873511
  C      -8.848988      4.572699      6.385649
  C     -10.093256      5.017214      5.876554
  C     -11.002462      4.112779      5.365765
  C     -10.689603      2.736635      5.334850
  C      -9.482433      2.268857      5.823424
  C      -8.534298      3.168883      6.375866
  H      -2.748876      3.738041      6.862454
  H      -4.183763      3.010805      6.141448
  H      -2.884320      5.466795      4.849157
  H      -3.912127      5.567130      6.316426
  H      -9.039650      3.738680      3.344830
  H      -9.289457      6.269578     -0.463456
  H      -7.707104      7.765623     -1.696175
  H      -5.387639      8.090535     -0.851077
  H      -4.613384      6.916145      1.187442
  H      -1.793488     -2.213743      4.962926
  H      -0.228694     -2.296954      4.135433
  H      -2.713768     -2.579893      2.935658
  H      -1.233976     -2.126830      2.041349
  H      -7.035564      2.084457      1.773462
  H      -4.082087      4.191099     -1.040205
  H      -1.590973      4.311623     -1.192528
  H      -0.178612      2.980235      0.372210
  H      -1.233909      1.485164      2.041496
  H      -4.848510     -0.745418      6.171906
  H      -4.035874     -1.642724      7.474040
  H      -6.098996     -0.684053      8.279462
  H      -4.732555      0.100234      9.132401
  H      -6.113562      5.781303      7.702411
  H     -10.295189      6.088796      5.899447
  H     -11.958178      4.461297      4.970773
  H     -11.406929      2.029624      4.914630
  H      -9.246331      1.208479      5.793433
95
Coordinates from ORCA-job orca E -6596.422237687229
  N      -2.438008      2.768844      4.954591
  Mo     -2.350085      0.736862      5.168525
  N      -3.080275      0.142909      6.891163
  C      -2.149543      0.249593      8.015220
  C      -1.244924      1.461559      7.861301
  N      -0.626623      1.497745      6.508301
  C      -0.243477      2.876634      6.069816
  C      -1.068198      3.238229      4.821879
  C       0.501065      0.533329      6.394599
  C       0.520691      0.011524      4.966434
  N      -0.845968     -0.384446      4.640529
  H      -0.611291      2.774738      3.932380
  H      -1.025659      4.327594      4.638777
  H       0.833248      2.914526      5.848961
  H      -0.431533      3.578534      6.894176
  H       1.213113     -0.840066      4.872860
  H       0.876514      0.798718      4.276015
  H       0.304665     -0.304578      7.076894
  H       1.449304      1.011581      6.691516
  H      -2.689422      0.372555      8.970424
  H      -1.555532     -0.681381      8.117491
  H      -1.854983      2.366317      7.968381
  H      -0.471142      1.470587      8.650214
  C      -3.261816      3.550972      5.861396
  C      -3.645479      4.950953      5.385280
  O      -4.855495      4.930509      4.598989
  C      -4.771495      5.276262      3.302954
  O      -3.747038      5.589700      2.722197
  C      -6.147436      5.245559      2.671299
  N      -7.031036      4.463509      3.267660
  C      -8.261560      4.371407      2.708372
  N      -8.691782      4.990726      1.625664
  C      -7.803090      5.825704      1.013865
  C      -8.224601      6.537095     -0.137070
  C      -7.358536      7.399738     -0.770813
  C      -6.042849      7.584445     -0.280641
  C      -5.597073      6.900190      0.830598
  C      -6.464833      6.001325      1.504505
  C      -1.111643     -1.745080      4.198620
  C      -1.888831     -1.836368      2.851598
  O      -2.474253     -0.622449      2.401741
  C      -3.272879      0.117227      3.302245
  O      -3.822018     -0.475885      4.343926
  C      -4.037355      1.112863      2.494855
  N      -5.357498      1.124834      2.659439
  C      -6.072821      1.911967      1.818671
  N      -5.620781      2.679026      0.843084
  C      -4.258517      2.744773      0.716535
  C      -3.697532      3.602712     -0.261048
  C      -2.328296      3.715711     -0.381316
  C      -1.469239      2.971705      0.459911
  C      -1.990402      2.109027      1.403281
  C      -3.391318      1.970708      1.547586
  C      -4.269806     -0.646710      7.161047
  C      -5.214124     -0.026947      8.193236
  O      -5.649612      1.298474      7.829672
  C      -6.808398      1.377326      7.122450
  O      -7.430634      0.394683      6.747747
  C      -7.231124      2.804299      6.920811
  N      -6.404920      3.742001      7.393277
  C      -6.795635      5.027013      7.284963
  N      -7.933590      5.490408      6.794490
  C      -8.792119      4.553412      6.294766
  C     -10.024222      4.994698      5.753558
  C     -10.919693      4.087576      5.225350
  C     -10.605175      2.711130      5.207610
  C      -9.410995      2.246526      5.728668
  C      -8.478158      3.149854      6.302310
  H      -2.753464      3.722488      6.835792
  H      -4.183335      3.002564      6.100667
  H      -2.846942      5.445828      4.817038
  H      -3.892235      5.554283      6.270101
  H      -8.961301      3.700059      3.214372
  H      -9.244694      6.378638     -0.488502
  H      -7.685456      7.949090     -1.655303
  H      -5.371824      8.275844     -0.792920
  H      -4.581060      7.030626      1.196422
  H      -1.708696     -2.266298      4.963570
  H      -0.162983     -2.296967      4.100678
  H      -2.662399     -2.615863      2.947196
  H      -1.210018     -2.116199      2.034933
  H      -7.157372      1.881405      1.954872
  H      -4.379315      4.171380     -0.893472
  H      -1.900996      4.387586     -1.127981
  H      -0.388001      3.079412      0.357665
  H      -1.328749      1.513602      2.032363
  H      -4.814922     -0.784075      6.221368
  H      -4.006587     -1.654373      7.544334
  H      -6.084297     -0.688496      8.308001
  H      -4.728830      0.105991      9.169664
  H      -6.088324      5.771086      7.666591
  H     -10.226638      6.066322      5.765256
  H     -11.865520      4.433622      4.805319
  H     -11.311376      2.002005      4.772590
  H      -9.173397      1.186224      5.710644
95
Coordinates from ORCA-job orca E -6596.423304871821
  N      -2.432734      2.762062      4.958942
  Mo     -2.330791      0.727606      5.201173
  N      -3.052604      0.135149      6.931597
  C      -2.131850      0.254935      8.061576
  C      -1.234835      1.471308      7.898547
  N      -0.626400      1.500813      6.540310
  C      -0.245707      2.880079      6.097062
  C      -1.059323      3.227941      4.839211
  C       0.502644      0.534588      6.430312
  C       0.538836      0.015119      5.001298
  N      -0.819170     -0.384183      4.646837
  H      -0.594438      2.753757      3.959149
  H      -1.008279      4.315112      4.644211
  H       0.832888      2.925417      5.885772
  H      -0.446166      3.582823      6.917243
  H       1.236923     -0.833372      4.919658
  H       0.905742      0.804705      4.318957
  H       0.298091     -0.304980      7.107976
  H       1.447698      1.011353      6.738859
  H      -2.675771      0.382305      9.013919
  H      -1.532097     -0.670834      8.173506
  H      -1.848322      2.373901      8.004216
  H      -0.455335      1.487972      8.681452
  C      -3.253134      3.544189      5.869327
  C      -3.613977      4.950665      5.396462
  O      -4.811734      4.933332      4.587652
  C      -4.712599      5.337120      3.310311
  O      -3.686716      5.698794      2.761679
  C      -6.076687      5.294218      2.647549
  N      -6.957350      4.482956      3.206206
  C      -8.172373      4.378694      2.616349
  N      -8.590331      5.016767      1.541114
  C      -7.703017      5.879835      0.966760
  C      -8.110916      6.608886     -0.178238
  C      -7.245276      7.497688     -0.775365
  C      -5.942893      7.691759     -0.253643
  C      -5.510977      6.991555      0.852743
  C      -6.379770      6.067371      1.489612
  C      -1.068249     -1.737370      4.179659
  C      -1.867257     -1.812531      2.843851
  O      -2.485127     -0.602523      2.423554
  C      -3.282453      0.103818      3.351174
  O      -3.788541     -0.515789      4.404531
  C      -4.117784      1.069040      2.576685
  N      -5.430082      1.023452      2.800032
  C      -6.216320      1.783585      2.001168
  N      -5.845529      2.570993      1.009234
  C      -4.494888      2.684579      0.809649
  C      -4.020722      3.557878     -0.199238
  C      -2.665246      3.717759     -0.396611
  C      -1.735484      3.007682      0.396974
  C      -2.171711      2.133096      1.372303
  C      -3.556266      1.948933      1.596738
  C      -4.237734     -0.660736      7.203449
  C      -5.194039     -0.036016      8.222027
  O      -5.627756      1.286925      7.838883
  C      -6.771826      1.354536      7.112230
  O      -7.391357      0.370837      6.739053
  C      -7.193913      2.782329      6.885705
  N      -6.388328      3.724001      7.378928
  C      -6.781074      5.007526      7.253677
  N      -7.906320      5.461491      6.729402
  C      -8.744414      4.518402      6.207981
  C      -9.963709      4.951186      5.631637
  C     -10.835144      4.038049      5.076866
  C     -10.508972      2.663568      5.065511
  C      -9.328709      2.207591      5.621898
  C      -8.421865      3.117497      6.226277
  H      -2.758134      3.704020      6.853383
  H      -4.183405      3.005051      6.093684
  H      -2.805202      5.441927      4.840612
  H      -3.868902      5.555496      6.278244
  H      -8.869366      3.683202      3.092672
  H      -9.120339      6.441566     -0.555055
  H      -7.561749      8.060299     -1.655086
  H      -5.271850      8.403487     -0.736917
  H      -4.505653      7.129936      1.244504
  H      -1.636180     -2.291635      4.943885
  H      -0.112126     -2.269053      4.045763
  H      -2.623699     -2.609313      2.931925
  H      -1.196569     -2.060588      2.010418
  H      -7.290157      1.714144      2.195619
  H      -4.756655      4.099165     -0.793901
  H      -2.303600      4.401034     -1.166943
  H      -0.666494      3.152306      0.232077
  H      -1.456761      1.562188      1.963930
  H      -4.777359     -0.812140      6.262982
  H      -3.970101     -1.661751      7.600202
  H      -6.065196     -0.697156      8.329640
  H      -4.722622      0.106511      9.203404
  H      -6.088734      5.756568      7.652100
  H     -10.174104      6.021101      5.637197
  H     -11.770621      4.376954      4.629258
  H     -11.195965      1.950368      4.607547
  H      -9.081390      1.149422      5.610367
95
Coordinates from ORCA-job orca E -6596.424363095624
  N      -2.416236      2.750822      4.959324
  Mo     -2.315382      0.722365      5.216753
  N      -3.031997      0.129782      6.953420
  C      -2.122757      0.251066      8.092783
  C      -1.224262      1.464560      7.930418
  N      -0.624360      1.487434      6.568023
  C      -0.237035      2.866252      6.123013
  C      -1.037362      3.208238      4.852822
  C       0.498948      0.513856      6.460639
  C       0.550895      0.004955      5.028454
  N      -0.803251     -0.381566      4.643784
  H      -0.567653      2.720532      3.981698
  H      -0.974609      4.292685      4.647950
  H       0.844230      2.911849      5.925499
  H      -0.449875      3.570397      6.938270
  H       1.245361     -0.847340      4.955012
  H       0.938208      0.795457      4.358508
  H       0.277218     -0.329951      7.127465
  H       1.443570      0.979938      6.785807
  H      -2.674949      0.379082      9.039610
  H      -1.524792     -0.675236      8.209626
  H      -1.834821      2.368895      8.036277
  H      -0.438787      1.481453      8.706898
  C      -3.239356      3.537685      5.868024
  C      -3.584660      4.946847      5.389251
  O      -4.777125      4.934588      4.572259
  C      -4.680162      5.370137      3.304646
  O      -3.653527      5.750263      2.767228
  C      -6.040801      5.329497      2.636670
  N      -6.931339      4.523657      3.191062
  C      -8.136970      4.414833      2.584185
  N      -8.541838      5.048041      1.501258
  C      -7.646447      5.905685      0.931340
  C      -8.038659      6.626594     -0.224323
  C      -7.163313      7.508258     -0.819040
  C      -5.866909      7.703016     -0.284037
  C      -5.450670      7.010766      0.833600
  C      -6.329157      6.094608      1.468319
  C      -1.045554     -1.722596      4.142534
  C      -1.855831     -1.769394      2.811609
  O      -2.487423     -0.556325      2.425952
  C      -3.284376      0.118365      3.378799
  O      -3.764787     -0.533086      4.428975
  C      -4.167176      1.063336      2.630560
  N      -5.471675      0.982238      2.886576
  C      -6.297469      1.720359      2.108050
  N      -5.975684      2.506616      1.098870
  C      -4.635870      2.660819      0.867875
  C      -4.213031      3.548671     -0.150925
  C      -2.867928      3.754742     -0.375751
  C      -1.898806      3.079024      0.400592
  C      -2.284834      2.193259      1.387167
  C      -3.657490      1.961652      1.639925
  C      -4.216816     -0.667601      7.226442
  C      -5.179132     -0.036537      8.235620
  O      -5.612387      1.283774      7.837772
  C      -6.754307      1.342713      7.109217
  O      -7.375412      0.355955      6.747216
  C      -7.175456      2.768566      6.862817
  N      -6.377559      3.714575      7.357235
  C      -6.772505      4.997068      7.219117
  N      -7.895375      5.442069      6.685148
  C      -8.725590      4.493658      6.161607
  C      -9.942794      4.919190      5.575316
  C     -10.804891      3.999854      5.017224
  C     -10.470705      2.626720      5.010852
  C      -9.293418      2.178063      5.577838
  C      -8.397003      3.094280      6.188133
  H      -2.755896      3.687916      6.858440
  H      -4.177057      3.006413      6.078394
  H      -2.768409      5.425810      4.833904
  H      -3.839781      5.562242      6.263822
  H      -8.839403      3.722825      3.056080
  H      -9.043873      6.458256     -0.611715
  H      -7.467767      8.064193     -1.707190
  H      -5.187992      8.408402     -0.765515
  H      -4.450079      7.149519      1.236222
  H      -1.596820     -2.305058      4.897955
  H      -0.085983     -2.239985      3.980280
  H      -2.603397     -2.575651      2.884662
  H      -1.189244     -1.989226      1.967013
  H      -7.362934      1.636744      2.341329
  H      -4.979328      4.065061     -0.729737
  H      -2.545317      4.449667     -1.152732
  H      -0.839196      3.261443      0.214700
  H      -1.540349      1.652107      1.969889
  H      -4.753675     -0.829935      6.286149
  H      -3.945506     -1.663080      7.633843
  H      -6.052029     -0.695068      8.343458
  H      -4.714648      0.115829      9.218435
  H      -6.084373      5.750872      7.615436
  H     -10.158460      5.987929      5.575650
  H     -11.738801      4.332156      4.561707
  H     -11.150203      1.909560      4.548136
  H      -9.040064      1.121337      5.571564
95
Coordinates from ORCA-job orca E -6596.425388203409
  N      -2.397663      2.752143      4.984944
  Mo     -2.304779      0.729590      5.236226
  N      -3.009989      0.125511      6.977466
  C      -2.107163      0.241416      8.123271
  C      -1.204573      1.452290      7.965601
  N      -0.615148      1.478967      6.599168
  C      -0.222252      2.857848      6.158645
  C      -1.015641      3.202684      4.884273
  C       0.501156      0.500376      6.477843
  C       0.558020      0.012404      5.039086
  N      -0.795832     -0.359346      4.635516
  H      -0.545463      2.708393      4.016387
  H      -0.944620      4.285977      4.677369
  H       0.860843      2.902149      5.970305
  H      -0.443101      3.560307      6.973023
  H       1.247630     -0.843672      4.960944
  H       0.959360      0.808417      4.383872
  H       0.270260     -0.352808      7.129803
  H       1.448327      0.954398      6.813507
  H      -2.665784      0.366247      9.066134
  H      -1.513061     -0.687980      8.240029
  H      -1.811675      2.358576      8.077732
  H      -0.411442      1.465130      8.734247
  C      -3.223501      3.542529      5.891542
  C      -3.555106      4.952765      5.407037
  O      -4.739012      4.945264      4.579315
  C      -4.637401      5.400556      3.318554
  O      -3.603990      5.786385      2.795138
  C      -5.991302      5.370565      2.642157
  N      -6.905182      4.592801      3.202929
  C      -8.103317      4.490645      2.580240
  N      -8.486380      5.109896      1.480927
  C      -7.569859      5.939693      0.904138
  C      -7.935947      6.641824     -0.271563
  C      -7.037808      7.494190     -0.876243
  C      -5.744913      7.678288     -0.330568
  C      -5.354130      7.004047      0.807774
  C      -6.254819      6.116783      1.452802
  C      -1.027856     -1.688598      4.099882
  C      -1.853224     -1.707732      2.777081
  O      -2.498400     -0.492416      2.425168
  C      -3.297938      0.148568      3.400966
  O      -3.741547     -0.534409      4.449922
  C      -4.226428      1.073717      2.683876
  N      -5.519583      0.975594      2.987841
  C      -6.384109      1.686598      2.226037
  N      -6.113387      2.445367      1.180327
  C      -4.787359      2.630295      0.908786
  C      -4.417304      3.512203     -0.135858
  C      -3.085013      3.759864     -0.393717
  C      -2.076999      3.132157      0.373869
  C      -2.411174      2.251580      1.383890
  C      -3.769701      1.976236      1.671050
  C      -4.193730     -0.676120      7.248682
  C      -5.166025     -0.040898      8.244045
  O      -5.603035      1.274889      7.829989
  C      -6.740111      1.322531      7.095350
  O      -7.356808      0.331094      6.739332
  C      -7.167291      2.745327      6.835331
  N      -6.380741      3.697466      7.332526
  C      -6.784440      4.978301      7.187067
  N      -7.910154      5.410444      6.650691
  C      -8.728716      4.454580      6.123511
  C      -9.948613      4.868369      5.533994
  C     -10.796441      3.940236      4.968878
  C     -10.444095      2.570935      4.956662
  C      -9.265135      2.133509      5.528078
  C      -8.384552      3.058332      6.148755
  H      -2.748265      3.678972      6.886401
  H      -4.167865      3.017450      6.088477
  H      -2.728992      5.417936      4.853884
  H      -3.813366      5.580151      6.272542
  H      -8.820920      3.816888      3.054336
  H      -8.939726      6.482351     -0.666959
  H      -7.322209      8.035026     -1.780557
  H      -5.047949      8.360421     -0.820143
  H      -4.356090      7.134089      1.218438
  H      -1.560088     -2.300308      4.845649
  H      -0.063233     -2.186590      3.908113
  H      -2.592403     -2.522817      2.838695
  H      -1.192142     -1.901984      1.921684
  H      -7.439367      1.604660      2.507527
  H      -5.213707      3.994705     -0.703954
  H      -2.803362      4.453282     -1.187962
  H      -1.028305      3.348670      0.163561
  H      -1.637081      1.752038      1.964752
  H      -4.723903     -0.852661      6.306999
  H      -3.917003     -1.665270      7.668341
  H      -6.039031     -0.699075      8.353254
  H      -4.710135      0.125681      9.228573
  H      -6.101882      5.738241      7.581259
  H     -10.176818      5.934617      5.536363
  H     -11.732501      4.262324      4.510044
  H     -11.112200      1.848300      4.485567
  H      -8.998788      1.079940      5.518569
95
Coordinates from ORCA-job orca E -6596.426234927921
  N      -2.371066      2.741291      4.991506
  Mo     -2.292457      0.724401      5.246821
  N      -2.994815      0.121058      6.991491
  C      -2.097000      0.237464      8.141946
  C      -1.187091      1.442494      7.984501
  N      -0.599479      1.466748      6.618472
  C      -0.201056      2.841833      6.175412
  C      -0.986902      3.184500      4.894636
  C       0.509418      0.483916      6.490340
  C       0.570784      0.010645      5.047564
  N      -0.785793     -0.346988      4.632650
  H      -0.515599      2.681542      4.032231
  H      -0.910070      4.266058      4.681567
  H       0.884000      2.883190      5.998212
  H      -0.431101      3.548819      6.983509
  H       1.253041     -0.850798      4.966176
  H       0.983958      0.807748      4.401043
  H       0.270673     -0.375323      7.131922
  H       1.459527      0.927298      6.833285
  H      -2.663725      0.367792      9.079032
  H      -1.509791     -0.695662      8.267089
  H      -1.790307      2.351998      8.094850
  H      -0.391910      1.453991      8.751073
  C      -3.203638      3.539418      5.886149
  C      -3.533000      4.946268      5.391534
  O      -4.713678      4.940648      4.561944
  C      -4.614628      5.408603      3.304656
  O      -3.576436      5.790686      2.785460
  C      -5.967808      5.403562      2.633925
  N      -6.904109      4.662519      3.210358
  C      -8.106789      4.586619      2.592614
  N      -8.479154      5.201056      1.486314
  C      -7.541133      5.992591      0.891644
  C      -7.891334      6.680661     -0.296940
  C      -6.969535      7.489795     -0.925617
  C      -5.669369      7.644599     -0.389969
  C      -5.294498      6.984717      0.762727
  C      -6.217474      6.138646      1.431464
  C      -1.006619     -1.667088      4.065205
  C      -1.843329     -1.665429      2.748946
  O      -2.496156     -0.448546      2.424335
  C      -3.302516      0.163221      3.416675
  O      -3.718046     -0.546880      4.457732
  C      -4.253756      1.082096      2.724608
  N      -5.539065      0.989760      3.058187
  C      -6.418496      1.690306      2.302452
  N      -6.167760      2.421414      1.230391
  C      -4.847935      2.616183      0.940962
  C      -4.495658      3.489400     -0.117958
  C      -3.168789      3.760015     -0.380333
  C      -2.147551      3.163415      0.395223
  C      -2.463360      2.287380      1.414403
  C      -3.816282      1.985460      1.704857
  C      -4.180023     -0.679419      7.262419
  C      -5.162378     -0.031429      8.237343
  O      -5.601561      1.276367      7.799990
  C      -6.741357      1.311918      7.069768
  O      -7.355492      0.314010      6.727768
  C      -7.177385      2.730175      6.800259
  N      -6.392919      3.689986      7.284414
  C      -6.810383      4.968067      7.141180
  N      -7.952069      5.386661      6.629132
  C      -8.768557      4.422583      6.114932
  C     -10.005771      4.822213      5.552297
  C     -10.849120      3.884644      4.995420
  C     -10.474573      2.521331      4.963852
  C      -9.279994      2.096838      5.512399
  C      -8.404535      3.030562      6.126977
  H      -2.733640      3.672176      6.882764
  H      -4.150523      3.015066      6.075150
  H      -2.701960      5.401318      4.836527
  H      -3.792083      5.583339      6.249808
  H      -8.840781      3.938897      3.077326
  H      -8.901705      6.543931     -0.684278
  H      -7.241375      8.018439     -1.841158
  H      -4.953548      8.292847     -0.898304
  H      -4.290286      7.091016      1.164394
  H      -1.526103     -2.302362      4.800013
  H      -0.036695     -2.146039      3.853945
  H      -2.577072     -2.486121      2.804248
  H      -1.186818     -1.842324      1.886202
  H      -7.468389      1.620638      2.608424
  H      -5.302169      3.953540     -0.687184
  H      -2.902436      4.451405     -1.181777
  H      -1.103336      3.400909      0.185051
  H      -1.679121      1.816291      2.005535
  H      -4.699684     -0.874310      6.318222
  H      -3.902938     -1.660448      7.701124
  H      -6.035549     -0.688197      8.354247
  H      -4.713447      0.156126      9.221623
  H      -6.125800      5.734468      7.518733
  H     -10.249687      5.884983      5.565787
  H     -11.798465      4.195066      4.555949
  H     -11.139185      1.792765      4.496687
  H      -8.998925      1.047268      5.490555
95
Coordinates from ORCA-job orca E -6596.426953914519
  N      -2.350264      2.737909      5.013107
  Mo     -2.282868      0.719208      5.268281
  N      -2.977572      0.105750      7.014188
  C      -2.082848      0.220512      8.166741
  C      -1.170911      1.425424      8.010678
  N      -0.587297      1.456643      6.643910
  C      -0.187503      2.831501      6.205626
  C      -0.965217      3.175951      4.921807
  C       0.517529      0.472698      6.502117
  C       0.581519      0.019360      5.053077
  N      -0.775598     -0.329548      4.627068
  H      -0.490862      2.670652      4.062909
  H      -0.883252      4.257448      4.708204
  H       0.899037      2.875579      6.037841
  H      -0.426739      3.537648      7.012051
  H       1.260790     -0.843543      4.964146
  H       1.000299      0.822653      4.417658
  H       0.276317     -0.395379      7.131132
  H       1.469729      0.907409      6.851568
  H      -2.653761      0.352545      9.101607
  H      -1.498377     -0.713775      8.295920
  H      -1.773777      2.334991      8.125703
  H      -0.373384      1.434046      8.774995
  C      -3.189780      3.541930      5.892889
  C      -3.507523      4.945032      5.384120
  O      -4.679533      4.933853      4.542205
  C      -4.570587      5.418978      3.291660
  O      -3.528544      5.813163      2.789954
  C      -5.916189      5.421362      2.606844
  N      -6.866961      4.700757      3.184038
  C      -8.067118      4.636060      2.560227
  N      -8.425953      5.245571      1.447109
  C      -7.471927      6.014509      0.848623
  C      -7.805474      6.691544     -0.350991
  C      -6.867477      7.474604     -0.987997
  C      -5.567448      7.614756     -0.448154
  C      -5.209363      6.967056      0.716573
  C      -6.148628      6.145942      1.393606
  C      -0.980669     -1.637257      4.021744
  C      -1.837436     -1.609792      2.717984
  O      -2.504364     -0.391397      2.428658
  C      -3.317153      0.178234      3.443124
  O      -3.691222     -0.567069      4.475975
  C      -4.304012      1.089072      2.797189
  N      -5.573575      0.983272      3.184577
  C      -6.492474      1.669040      2.463791
  N      -6.295192      2.390546      1.373300
  C      -4.989756      2.608683      1.034902
  C      -4.691494      3.481946     -0.041213
  C      -3.381050      3.788999     -0.341466
  C      -2.322100      3.230056      0.411130
  C      -2.583557      2.349499      1.441416
  C      -3.918537      2.005856      1.767370
  C      -4.162738     -0.696773      7.279126
  C      -5.157567     -0.039929      8.233419
  O      -5.594354      1.262492      7.774560
  C      -6.728135      1.291475      7.038438
  O      -7.342606      0.293539      6.700172
  C      -7.165163      2.711159      6.760848
  N      -6.388226      3.672475      7.249701
  C      -6.812316      4.949875      7.110241
  N      -7.959562      5.361744      6.606098
  C      -8.767738      4.395048      6.084835
  C     -10.009669      4.787500      5.527079
  C     -10.839618      3.847386      4.955168
  C     -10.447745      2.489248      4.903592
  C      -9.250930      2.070684      5.451046
  C      -8.389499      3.006784      6.081855
  H      -2.731745      3.675164      6.895267
  H      -4.140681      3.020187      6.071139
  H      -2.668031      5.389599      4.833273
  H      -3.771131      5.592772      6.233098
  H      -8.812935      4.001743      3.045261
  H      -8.816354      6.565990     -0.740868
  H      -7.126189      7.993306     -1.913013
  H      -4.837964      8.242632     -0.962697
  H      -4.205111      7.061906      1.121187
  H      -1.478557     -2.304631      4.742955
  H      -0.005079     -2.090193      3.781719
  H      -2.563592     -2.437999      2.764506
  H      -1.190619     -1.761688      1.843266
  H      -7.527792      1.589214      2.813096
  H      -5.526479      3.921400     -0.588794
  H      -3.157581      4.484015     -1.152999
  H      -1.291522      3.500363      0.174788
  H      -1.770036      1.910309      2.016518
  H      -4.668692     -0.905227      6.330415
  H      -3.888418     -1.671607      7.733595
  H      -6.031207     -0.696073      8.350665
  H      -4.719431      0.163736      9.219671
  H      -6.130103      5.718009      7.488202
  H     -10.265856      5.847182      5.553262
  H     -11.791995      4.151962      4.518026
  H     -11.101740      1.760257      4.422263
  H      -8.957686      1.024782      5.415534
95
Coordinates from ORCA-job orca E -6596.427563555279
  N      -2.327985      2.737735      5.030433
  Mo     -2.278001      0.715414      5.284192
  N      -2.968526      0.101925      7.031535
  C      -2.075271      0.219663      8.184181
  C      -1.161707      1.424782      8.024676
  N      -0.575627      1.456059      6.659297
  C      -0.173873      2.828275      6.223637
  C      -0.944402      3.176271      4.940300
  C       0.525603      0.470802      6.513717
  C       0.589759      0.022736      5.063807
  N      -0.768952     -0.321054      4.636584
  H      -0.467875      2.675996      4.080639
  H      -0.862767      4.259654      4.733330
  H       0.913970      2.874935      6.064577
  H      -0.420744      3.534916      7.027709
  H       1.265095     -0.842698      4.973104
  H       1.010112      0.825806      4.429227
  H       0.283867     -0.399644      7.139432
  H       1.479872      0.900800      6.864128
  H      -2.648591      0.357111      9.117773
  H      -1.492531     -0.714481      8.319901
  H      -1.765278      2.334569      8.137708
  H      -0.366064      1.434191      8.791158
  C      -3.165924      3.545758      5.904741
  C      -3.482915      4.948284      5.394803
  O      -4.660020      4.945756      4.559342
  C      -4.554110      5.454747      3.316679
  O      -3.512115      5.850222      2.818176
  C      -5.902547      5.482815      2.637297
  N      -6.866504      4.794683      3.229337
  C      -8.073057      4.751651      2.616541
  N      -8.426477      5.357062      1.500015
  C      -7.455588      6.088944      0.881801
  C      -7.778952      6.746670     -0.331082
  C      -6.822111      7.479656     -0.997738
  C      -5.512921      7.588629     -0.472757
  C      -5.166249      6.963940      0.707275
  C      -6.124828      6.192448      1.413895
  C      -0.961208     -1.623720      4.010952
  C      -1.828480     -1.584267      2.713506
  O      -2.494811     -0.362619      2.436502
  C      -3.321094      0.181926      3.455455
  O      -3.669692     -0.583774      4.481611
  C      -4.316549      1.094638      2.838236
  N      -5.571064      1.009045      3.279724
  C      -6.513628      1.685688      2.584443
  N      -6.355600      2.376512      1.467209
  C      -5.060875      2.582175      1.074180
  C      -4.799067      3.428821     -0.033075
  C      -3.500227      3.733962     -0.380848
  C      -2.416132      3.201853      0.353896
  C      -2.640831      2.343332      1.411183
  C      -3.962891      1.997055      1.782230
  C      -4.151397     -0.705899      7.288908
  C      -5.158788     -0.044825      8.225492
  O      -5.598185      1.249312      7.744299
  C      -6.728441      1.267820      7.005771
  O      -7.343891      0.268525      6.676832
  C      -7.165829      2.687820      6.713406
  N      -6.394891      3.653410      7.199155
  C      -6.823775      4.929033      7.054136
  N      -7.975285      5.332455      6.553403
  C      -8.776447      4.360455      6.032122
  C     -10.020069      4.743287      5.470979
  C     -10.836632      3.797880      4.889341
  C     -10.432046      2.443555      4.833885
  C      -9.236373      2.033155      5.389161
  C      -8.387710      2.975496      6.027773
  H      -2.704785      3.681396      6.906862
  H      -4.116363      3.023125      6.085492
  H      -2.643663      5.388356      4.840282
  H      -3.736866      5.596565      6.246424
  H      -8.832212      4.142653      3.114617
  H      -8.796712      6.642932     -0.709224
  H      -7.072025      7.980537     -1.934815
  H      -4.766809      8.176306     -1.010423
  H      -4.155074      7.034826      1.100205
  H      -1.448472     -2.307147      4.724107
  H       0.018552     -2.060170      3.759103
  H      -2.555360     -2.411940      2.758306
  H      -1.186906     -1.730065      1.834068
  H      -7.532378      1.625849      2.980974
  H      -5.651525      3.857730     -0.562093
  H      -3.306178      4.412060     -1.214123
  H      -1.394872      3.476066      0.083952
  H      -1.807261      1.927020      1.973487
  H      -4.642817     -0.927109      6.335324
  H      -3.878261     -1.674636      7.757034
  H      -6.029060     -0.704973      8.345315
  H      -4.729335      0.175867      9.212239
  H      -6.143377      5.700900      7.427201
  H     -10.285832      5.800579      5.498674
  H     -11.789340      4.095150      4.447904
  H     -11.075683      1.711343      4.343661
  H      -8.933743      0.989951      5.351252
95
Coordinates from ORCA-job orca E -6596.428156111886
  N      -2.304717      2.739370      5.029179
  Mo     -2.260358      0.710655      5.279879
  N      -2.972585      0.091181      7.016571
  C      -2.095830      0.208096      8.180304
  C      -1.183948      1.414596      8.036069
  N      -0.578400      1.451745      6.679926
  C      -0.172249      2.826376      6.258842
  C      -0.920093      3.179689      4.963749
  C       0.524162      0.466664      6.546058
  C       0.613696      0.028650      5.094420
  N      -0.737776     -0.311373      4.640717
  H      -0.428335      2.686258      4.109041
  H      -0.837111      4.264873      4.766056
  H       0.918571      2.879100      6.122753
  H      -0.437571      3.528811      7.060822
  H       1.289988     -0.836484      5.010588
  H       1.043663      0.835133      4.470909
  H       0.271422     -0.407747      7.161667
  H       1.472911      0.892443      6.915927
  H      -2.681130      0.345343      9.106885
  H      -1.513161     -0.724565      8.323842
  H      -1.791256      2.322331      8.144040
  H      -0.401210      1.421866      8.815866
  C      -3.155657      3.543623      5.892590
  C      -3.466945      4.948923      5.385110
  O      -4.638645      4.947268      4.541104
  C      -4.525832      5.480981      3.308573
  O      -3.484699      5.897918      2.827462
  C      -5.868415      5.505080      2.614552
  N      -6.837129      4.823949      3.205361
  C      -8.040854      4.779941      2.587852
  N      -8.386751      5.380790      1.466914
  C      -7.408636      6.102402      0.846957
  C      -7.722247      6.745613     -0.376150
  C      -6.756548      7.459003     -1.050682
  C      -5.448405      7.563053     -0.521772
  C      -5.112309      6.955978      0.670006
  C      -6.080262      6.203926      1.384240
  C      -0.914083     -1.599187      3.977706
  C      -1.775748     -1.536901      2.675890
  O      -2.447281     -0.313812      2.420548
  C      -3.293780      0.190242      3.443828
  O      -3.626935     -0.604110      4.452827
  C      -4.304773      1.094411      2.848484
  N      -5.550933      0.996805      3.313675
  C      -6.515086      1.654627      2.631519
  N      -6.386926      2.335524      1.504577
  C      -5.101265      2.554752      1.086110
  C      -4.869802      3.391137     -0.035749
  C      -3.581286      3.711360     -0.408056
  C      -2.477639      3.206744      0.315646
  C      -2.672023      2.357170      1.386476
  C      -3.981905      1.995015      1.780923
  C      -4.158392     -0.716877      7.257832
  C      -5.172197     -0.056582      8.188908
  O      -5.604964      1.239596      7.708941
  C      -6.747279      1.262924      6.992018
  O      -7.371305      0.267579      6.669498
  C      -7.187586      2.686625      6.711420
  N      -6.406302      3.649611      7.183071
  C      -6.840913      4.925392      7.060067
  N      -8.008904      5.329290      6.599645
  C      -8.820845      4.359682      6.091207
  C     -10.083019      4.741738      5.572141
  C     -10.907463      3.799903      4.996490
  C     -10.495047      2.449682      4.907106
  C      -9.283463      2.039091      5.425809
  C      -8.425681      2.977459      6.057747
  H      -2.709487      3.681094      6.902414
  H      -4.107168      3.019042      6.060563
  H      -2.624096      5.392295      4.839435
  H      -3.724907      5.592368      6.239603
  H      -8.805169      4.177623      3.085863
  H      -8.739180      6.643998     -0.756771
  H      -6.997926      7.946779     -1.996655
  H      -4.694123      8.134488     -1.065383
  H      -4.102438      7.024525      1.066551
  H      -1.399820     -2.305282      4.669487
  H       0.071723     -2.018895      3.722444
  H      -2.499223     -2.367952      2.700509
  H      -1.130293     -1.661841      1.796203
  H      -7.524396      1.585813      3.049891
  H      -5.735208      3.805065     -0.555368
  H      -3.411437      4.382043     -1.252365
  H      -1.465548      3.495583      0.027511
  H      -1.822673      1.961363      1.940522
  H      -4.639539     -0.935023      6.298061
  H      -3.892280     -1.686948      7.726913
  H      -6.044762     -0.714718      8.302771
  H      -4.746354      0.159518      9.178107
  H      -6.150556      5.695864      7.416825
  H     -10.355057      5.796458      5.623235
  H     -11.873659      4.097140      4.585717
  H     -11.145738      1.721147      4.421083
  H      -8.975709      0.998410      5.365338
95
Coordinates from ORCA-job orca E -6596.428653259798
  N      -2.284355      2.729456      5.027519
  Mo     -2.245508      0.700578      5.289333
  N      -2.964374      0.081662      7.024559
  C      -2.096339      0.199078      8.194333
  C      -1.183914      1.403978      8.053741
  N      -0.574629      1.438928      6.698912
  C      -0.163212      2.814298      6.281656
  C      -0.897510      3.168487      4.976953
  C       0.526017      0.450353      6.571044
  C       0.629710      0.018403      5.118815
  N      -0.717636     -0.313424      4.646641
  H      -0.398565      2.674618      4.126396
  H      -0.811034      4.253594      4.781321
  H       0.929428      2.868544      6.160120
  H      -0.438790      3.515931      7.080643
  H       1.303587     -0.849299      5.040561
  H       1.070356      0.825147      4.503049
  H       0.263044     -0.425684      7.179908
  H       1.472267      0.870543      6.953383
  H      -2.686143      0.338237      9.117439
  H      -1.514793     -0.733659      8.342553
  H      -1.790646      2.312148      8.158875
  H      -0.404108      1.411015      8.836507
  C      -3.146042      3.537313      5.877882
  C      -3.450710      4.941037      5.360312
  O      -4.618466      4.932787      4.510475
  C      -4.507371      5.489223      3.287513
  O      -3.469909      5.930931      2.819980
  C      -5.848970      5.512525      2.589169
  N      -6.823928      4.842927      3.184963
  C      -8.030247      4.811069      2.572083
  N      -8.372686      5.414378      1.450981
  C      -7.387812      6.122146      0.824875
  C      -7.698847      6.765687     -0.398969
  C      -6.727350      7.465112     -1.080569
  C      -5.416036      7.555360     -0.557086
  C      -5.082535      6.948461      0.635784
  C      -6.056468      6.210116      1.356909
  C      -0.886219     -1.583104      3.947785
  C      -1.752069     -1.492836      2.649712
  O      -2.424979     -0.265283      2.423939
  C      -3.281867      0.198500      3.457970
  O      -3.593222     -0.625219      4.452041
  C      -4.315668      1.092695      2.890874
  N      -5.552109      0.979095      3.380628
  C      -6.537871      1.622700      2.716218
  N      -6.443172      2.299472      1.583736
  C      -5.169542      2.540540      1.144632
  C      -4.972390      3.376376      0.016764
  C      -3.696082      3.725375     -0.373509
  C      -2.571777      3.250723      0.338152
  C      -2.732798      2.398051      1.412980
  C      -4.028492      2.004538      1.822181
  C      -4.151238     -0.727805      7.259893
  C      -5.171984     -0.064626      8.181894
  O      -5.603218      1.229127      7.691531
  C      -6.751689      1.251241      6.985997
  O      -7.390172      0.258582      6.685266
  C      -7.185717      2.676440      6.694582
  N      -6.398931      3.637934      7.156857
  C      -6.827087      4.915621      7.026169
  N      -7.994593      5.321284      6.567577
  C      -8.811453      4.352736      6.065668
  C     -10.071452      4.738163      5.543098
  C     -10.898872      3.797316      4.970959
  C     -10.493175      2.444034      4.889830
  C      -9.285060      2.030327      5.413198
  C      -8.423552      2.968334      6.041002
  H      -2.714165      3.681432      6.892887
  H      -4.099821      3.014311      6.037310
  H      -2.604965      5.380048      4.815891
  H      -3.710355      5.590789      6.209748
  H      -8.799751      4.218888      3.073219
  H      -8.718817      6.675270     -0.774335
  H      -6.966744      7.952523     -2.027238
  H      -4.656667      8.115297     -1.105692
  H      -4.071301      7.008387      1.029255
  H      -1.363456     -2.312429      4.621150
  H       0.102696     -1.986438      3.678310
  H      -2.474780     -2.324490      2.658887
  H      -1.109884     -1.597999      1.764989
  H      -7.538452      1.537052      3.152043
  H      -5.853001      3.769577     -0.493188
  H      -3.553145      4.396058     -1.222716
  H      -1.570801      3.564363      0.037501
  H      -1.867836      2.025075      1.959162
  H      -4.625161     -0.949340      6.297160
  H      -3.887671     -1.696009      7.734446
  H      -6.044771     -0.722245      8.294548
  H      -4.751014      0.156513      9.171798
  H      -6.131897      5.685393      7.374330
  H     -10.338523      5.794420      5.587764
  H     -11.862769      4.097027      4.556659
  H     -11.146180      1.716547      4.405460
  H      -8.982294      0.987950      5.359504
95
Coordinates from ORCA-job orca E -6596.429075293220
  N      -2.259232      2.712812      5.005094
  Mo     -2.227227      0.682228      5.292963
  N      -2.963538      0.082179      7.026198
  C      -2.102823      0.207774      8.200331
  C      -1.188251      1.409582      8.055690
  N      -0.568370      1.430282      6.704550
  C      -0.149934      2.802983      6.282803
  C      -0.870999      3.153311      4.968153
  C       0.531668      0.437037      6.597147
  C       0.649657     -0.009670      5.151284
  N      -0.692777     -0.339334      4.667107
  H      -0.364501      2.659453      4.121972
  H      -0.784210      4.238218      4.773769
  H       0.944316      2.855478      6.174291
  H      -0.431862      3.508604      7.075794
  H       1.320605     -0.881385      5.089482
  H       1.100150      0.789396      4.532417
  H       0.259152     -0.431818      7.211795
  H       1.474061      0.858501      6.987130
  H      -2.694337      0.356308      9.120405
  H      -1.522603     -0.724353      8.359134
  H      -1.793477      2.319848      8.147824
  H      -0.415818      1.421692      8.845843
  C      -3.129698      3.524826      5.843416
  C      -3.438126      4.929057      5.323712
  O      -4.611421      4.922585      4.480739
  C      -4.514685      5.515804      3.274250
  O      -3.486958      5.989303      2.815911
  C      -5.861736      5.540509      2.581908
  N      -6.835408      4.871110      3.182509
  C      -8.047650      4.851435      2.581174
  N      -8.394162      5.463596      1.465073
  C      -7.410019      6.168293      0.833526
  C      -7.727498      6.820050     -0.384574
  C      -6.756822      7.515835     -1.072068
  C      -5.440138      7.594252     -0.560179
  C      -5.100525      6.979954      0.627670
  C      -6.074056      6.245860      1.354945
  C      -0.857377     -1.596607      3.948084
  C      -1.718155     -1.491210      2.647768
  O      -2.382670     -0.257231      2.431653
  C      -3.254995      0.183393      3.461747
  O      -3.559112     -0.652835      4.446975
  C      -4.294150      1.073765      2.902645
  N      -5.527369      0.959079      3.403005
  C      -6.519062      1.602743      2.747667
  N      -6.436791      2.286064      1.618852
  C      -5.168247      2.527705      1.169840
  C      -4.983269      3.362516      0.041025
  C      -3.710475      3.711454     -0.363994
  C      -2.578688      3.240505      0.337329
  C      -2.729107      2.387586      1.414887
  C      -4.020174      1.990696      1.833714
  C      -4.151757     -0.727763      7.257363
  C      -5.177380     -0.067645      8.177275
  O      -5.614492      1.222325      7.681140
  C      -6.781256      1.243166      7.005431
  O      -7.438437      0.252659      6.738714
  C      -7.206511      2.667049      6.694069
  N      -6.406109      3.629439      7.129538
  C      -6.820604      4.908774      6.973577
  N      -7.983214      5.317895      6.506570
  C      -8.813457      4.348320      6.029510
  C     -10.065810      4.738939      5.492029
  C     -10.907598      3.795603      4.946265
  C     -10.526580      2.432910      4.910435
  C      -9.326334      2.015496      5.448094
  C      -8.447274      2.957949      6.044533
  H      -2.704992      3.681557      6.859683
  H      -4.082752      3.000909      6.003863
  H      -2.597399      5.371693      4.774696
  H      -3.691484      5.576549      6.176727
  H      -8.817929      4.264198      3.086319
  H      -8.751601      6.738446     -0.750732
  H      -7.000942      8.009345     -2.014369
  H      -4.681053      8.150108     -1.113435
  H      -4.086691      7.034407      1.014353
  H      -1.335079     -2.336905      4.609171
  H       0.134377     -1.993257      3.677680
  H      -2.446421     -2.317640      2.648958
  H      -1.075497     -1.593485      1.762994
  H      -7.516874      1.505172      3.187184
  H      -5.868152      3.755173     -0.461382
  H      -3.577092      4.378496     -1.217516
  H      -1.581321      3.555850      0.026707
  H      -1.858955      2.016034      1.953764
  H      -4.621973     -0.947352      6.292032
  H      -3.889466     -1.696796      7.731216
  H      -6.046571     -0.729400      8.290057
  H      -4.757323      0.155317      9.166896
  H      -6.117702      5.679282      7.303526
  H     -10.315616      5.800288      5.504974
  H     -11.865142      4.099257      4.520235
  H     -11.191445      1.701810      4.448199
  H      -9.041699      0.966915      5.428315
95
Coordinates from ORCA-job orca E -6596.429470375622
  N      -2.244827      2.705103      5.009792
  Mo     -2.216101      0.674429      5.304256
  N      -2.958881      0.074151      7.034453
  C      -2.105728      0.200759      8.214287
  C      -1.190168      1.404080      8.072135
  N      -0.566269      1.425104      6.722633
  C      -0.145356      2.797086      6.302863
  C      -0.856879      3.146649      4.984657
  C       0.534538      0.432174      6.616524
  C       0.661806     -0.011684      5.170827
  N      -0.676562     -0.339117      4.675649
  H      -0.343628      2.653830      4.142068
  H      -0.770001      4.232096      4.792963
  H       0.949818      2.849464      6.203352
  H      -0.433958      3.502981      7.093279
  H       1.331880     -0.884656      5.113344
  H       1.119681      0.788053      4.557636
  H       0.259210     -0.438612      7.227485
  H       1.474655      0.853130      7.012929
  H      -2.702492      0.349709      9.131073
  H      -1.526403     -0.731408      8.377538
  H      -1.796405      2.314488      8.160624
  H      -0.419524      1.418349      8.864054
  C      -3.123896      3.519437      5.835972
  C      -3.424089      4.921896      5.307369
  O      -4.593650      4.917506      4.458031
  C      -4.502012      5.544270      3.268409
  O      -3.479522      6.046947      2.829332
  C      -5.844382      5.562144      2.566345
  N      -6.819313      4.887031      3.157863
  C      -8.026594      4.863038      2.546199
  N      -8.368417      5.476351      1.429269
  C      -7.383217      6.185947      0.806337
  C      -7.695012      6.837030     -0.413577
  C      -6.722256      7.536222     -1.094365
  C      -5.409208      7.618367     -0.574132
  C      -5.075236      7.005037      0.615953
  C      -6.051058      6.268152      1.337673
  C      -0.826207     -1.583762      3.933553
  C      -1.690328     -1.462314      2.636290
  O      -2.358346     -0.225996      2.436541
  C      -3.245446      0.182865      3.467831
  O      -3.525125     -0.671953      4.445906
  C      -4.305174      1.059427      2.929402
  N      -5.525684      0.934475      3.459594
  C      -6.538810      1.565392      2.825603
  N      -6.490778      2.245561      1.692018
  C      -5.235488      2.501448      1.214165
  C      -5.085093      3.336501      0.080095
  C      -3.825886      3.704811     -0.350571
  C      -2.673761      3.255169      0.331049
  C      -2.789922      2.401369      1.412507
  C      -4.066223      1.981917      1.855592
  C      -4.146461     -0.739883      7.255358
  C      -5.180352     -0.082163      8.164992
  O      -5.612296      1.206977      7.660209
  C      -6.784023      1.231670      6.995122
  O      -7.452093      0.245457      6.740495
  C      -7.201365      2.657339      6.676300
  N      -6.394726      3.616373      7.105814
  C      -6.803045      4.898183      6.946768
  N      -7.964360      5.311048      6.480427
  C      -8.800996      4.344110      6.009439
  C     -10.052304      4.739847      5.472933
  C     -10.900554      3.798858      4.933458
  C     -10.528294      2.433249      4.904699
  C      -9.330067      2.010998      5.442424
  C      -8.442660      2.951646      6.029825
  H      -2.710119      3.677070      6.856692
  H      -4.079770      2.997219      5.987814
  H      -2.578576      5.356564      4.759015
  H      -3.677368      5.576876      6.154908
  H      -8.797753      4.270132      3.043423
  H      -8.716427      6.751613     -0.786666
  H      -6.961807      8.029238     -2.038263
  H      -4.648063      8.176068     -1.122804
  H      -4.064252      7.063722      1.009467
  H      -1.292292     -2.344274      4.579933
  H       0.170860     -1.960903      3.653191
  H      -2.416806     -2.290406      2.627397
  H      -1.048162     -1.551526      1.749793
  H      -7.524876      1.461745      3.290560
  H      -5.985705      3.713939     -0.406258
  H      -3.719927      4.371806     -1.208193
  H      -1.687695      3.587769      0.002568
  H      -1.904494      2.048807      1.938042
  H      -4.607479     -0.960141      6.285559
  H      -3.885389     -1.708472      7.731080
  H      -6.050695     -0.743569      8.270892
  H      -4.769400      0.143572      9.158086
  H      -6.095681      5.666357      7.273110
  H     -10.295674      5.802850      5.481065
  H     -11.857102      4.106118      4.507365
  H     -11.199507      1.703825      4.448725
  H      -9.053020      0.960154      5.429603
95
Coordinates from ORCA-job orca E -6596.429871346190
  N      -2.236056      2.697672      5.012191
  Mo     -2.203587      0.667666      5.311131
  N      -2.959103      0.067001      7.033836
  C      -2.116353      0.193622      8.221663
  C      -1.201314      1.399264      8.086539
  N      -0.568971      1.422550      6.740551
  C      -0.147686      2.795676      6.325390
  C      -0.849392      3.144391      5.003341
  C       0.535341      0.432278      6.640317
  C       0.676489     -0.010218      5.195304
  N      -0.655775     -0.338120      4.686394
  H      -0.326131      2.655388      4.165082
  H      -0.766065      4.230943      4.816063
  H       0.948063      2.848785      6.234636
  H      -0.443726      3.500597      7.114113
  H       1.346881     -0.883450      5.145331
  H       1.143172      0.789837      4.588483
  H       0.257170     -0.440271      7.247737
  H       1.470634      0.855521      7.045395
  H      -2.721110      0.339749      9.133798
  H      -1.536925     -0.737752      8.388100
  H      -1.810079      2.308721      8.170092
  H      -0.434827      1.416074      8.882142
  C      -3.128157      3.508449      5.827293
  C      -3.418592      4.910024      5.292789
  O      -4.581653      4.906216      4.433698
  C      -4.498420      5.573177      3.266327
  O      -3.485319      6.114912      2.852060
  C      -5.833932      5.577592      2.552499
  N      -6.807666      4.895892      3.136701
  C      -8.009165      4.860889      2.514014
  N      -8.347154      5.469816      1.393920
  C      -7.363626      6.186910      0.778399
  C      -7.671154      6.833001     -0.445006
  C      -6.698365      7.537322     -1.119675
  C      -5.389528      7.628092     -0.591167
  C      -5.059776      7.019684      0.602596
  C      -6.035924      6.279722      1.320115
  C      -0.787314     -1.567271      3.917437
  C      -1.649920     -1.429036      2.619898
  O      -2.322396     -0.191005      2.438149
  C      -3.227912      0.183740      3.466918
  O      -3.487884     -0.689817      4.434187
  C      -4.307349      1.043294      2.942474
  N      -5.518414      0.895698      3.488954
  C      -6.551053      1.509382      2.870440
  N      -6.530367      2.195239      1.739037
  C      -5.286594      2.472705      1.242243
  C      -5.166248      3.313214      0.108069
  C      -3.919986      3.702672     -0.341245
  C      -2.751020      3.269901      0.321968
  C      -2.837131      2.411309      1.402276
  C      -4.099651      1.970798      1.865932
  C      -4.144715     -0.753815      7.238627
  C      -5.187746     -0.107649      8.143685
  O      -5.612475      1.184675      7.640928
  C      -6.793148      1.222711      6.992531
  O      -7.476989      0.243530      6.750341
  C      -7.200476      2.651745      6.681441
  N      -6.382563      3.602332      7.110835
  C      -6.778635      4.888292      6.953946
  N      -7.932490      5.313748      6.480587
  C      -8.779773      4.355923      6.009473
  C     -10.022833      4.767008      5.465802
  C     -10.884533      3.835248      4.931388
  C     -10.534426      2.463839      4.916730
  C      -9.343702      2.027406      5.459702
  C      -8.440629      2.958791      6.038122
  H      -2.728613      3.663174      6.854196
  H      -4.086633      2.986348      5.964818
  H      -2.567224      5.337839      4.747867
  H      -3.674431      5.571540      6.134694
  H      -8.779668      4.262796      3.006427
  H      -8.689015      6.739279     -0.825648
  H      -6.934352      8.027222     -2.066126
  H      -4.628084      8.188648     -1.136328
  H      -4.051722      7.086192      1.002657
  H      -1.243027     -2.350150      4.544511
  H       0.216023     -1.923196      3.630983
  H      -2.373683     -2.259004      2.596238
  H      -1.005217     -1.501671      1.734032
  H      -7.528201      1.390299      3.350341
  H      -6.080392      3.674929     -0.365134
  H      -3.838085      4.372701     -1.199166
  H      -1.775315      3.618869     -0.020127
  H      -1.938772      2.072889      1.914188
  H      -4.596701     -0.964886      6.262288
  H      -3.883426     -1.726366      7.705776
  H      -6.058985     -0.770109      8.234243
  H      -4.788274      0.111155      9.143330
  H      -6.065630      5.649224      7.285625
  H     -10.249829      5.833642      5.465946
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  H     -11.217688      1.740832      4.468373
  H      -9.084461      0.971909      5.458056
95
Coordinates from ORCA-job orca E -6596.430261006357
  N      -2.224086      2.687646      5.010022
  Mo     -2.188804      0.659624      5.315956
  N      -2.958810      0.064010      7.031871
  C      -2.125184      0.190792      8.226493
  C      -1.208721      1.395643      8.096962
  N      -0.567505      1.418737      6.754947
  C      -0.145651      2.792415      6.341895
  C      -0.838517      3.138660      5.015038
  C       0.538636      0.429751      6.662237
  C       0.692112     -0.012904      5.218219
  N      -0.635211     -0.340925      4.696952
  H      -0.305953      2.651300      4.182009
  H      -0.757804      4.225716      4.828919
  H       0.950543      2.845452      6.258112
  H      -0.447613      3.497752      7.128234
  H       1.361888     -0.887084      5.176349
  H       1.167742      0.785769      4.616040
  H       0.256885     -0.443332      7.267417
  H       1.470157      0.854315      7.074514
  H      -2.738226      0.337478      9.133103
  H      -1.547946     -0.740821      8.398096
  H      -1.818156      2.305217      8.174943
  H      -0.446637      1.414009      8.896526
  C      -3.129355      3.494064      5.815050
  C      -3.416000      4.893847      5.276765
  O      -4.572177      4.882074      4.408153
  C      -4.502025      5.595939      3.269073
  O      -3.503884      6.187186      2.887105
  C      -5.830555      5.588510      2.543429
  N      -6.800829      4.892616      3.115025
  C      -7.997172      4.848339      2.482267
  N      -8.333043      5.461061      1.363885
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  C      -7.658293      6.843867     -0.460450
  C      -6.687342      7.560665     -1.124080
  C      -5.382846      7.659150     -0.586661
  C      -5.055857      7.047735      0.606329
  C      -6.030272      6.296507      1.313668
  C      -0.750594     -1.556360      3.904015
  C      -1.612400     -1.404458      2.606550
  O      -2.289013     -0.165747      2.440957
  C      -3.209370      0.180468      3.467384
  O      -3.451766     -0.707447      4.425761
  C      -4.305495      1.023720      2.952505
  N      -5.508289      0.859330      3.512632
  C      -6.555950      1.460684      2.907191
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  C      -2.808770      3.265258      0.308669
  C      -2.871026      2.407153      1.390553
  C      -4.122171      1.952364      1.872481
  C      -4.145194     -0.758660      7.225709
  C      -5.193320     -0.117758      8.127636
  O      -5.613704      1.176269      7.625704
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  O      -7.502148      0.250495      6.770295
  C      -7.204170      2.654889      6.687507
  N      -6.377230      3.600758      7.112516
  C      -6.762520      4.889068      6.948955
  N      -7.908325      5.323363      6.463619
  C      -8.764327      4.370479      5.997666
  C      -9.999559      4.791292      5.444240
  C     -10.874075      3.864222      4.922020
  C     -10.544184      2.488040      4.930410
  C      -9.359869      2.042838      5.480647
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  H      -2.744015      3.645702      6.847827
  H      -4.087758      2.968373      5.938304
  H      -2.561332      5.320435      4.736032
  H      -3.678027      5.559908      6.113468
  H      -8.763871      4.237137      2.964087
  H      -8.672301      6.742278     -0.849251
  H      -6.921132      8.054009     -2.069345
  H      -4.622605      8.228663     -1.124162
  H      -4.050795      7.120759      1.012969
  H      -1.197016     -2.358410      4.513548
  H       0.258047     -1.893295      3.613189
  H      -2.333482     -2.236045      2.570471
  H      -0.965778     -1.462178      1.721172
  H      -7.526731      1.325540      3.395601
  H      -6.150824      3.630371     -0.335548
  H      -3.928284      4.353830     -1.199668
  H      -1.841261      3.624226     -0.046232
  H      -1.962268      2.079494      1.890798
  H      -4.591070     -0.962916      6.245016
  H      -3.885325     -1.734422      7.686799
  H      -6.065501     -0.780077      8.209360
  H      -4.801126      0.096984      9.131293
  H      -6.045621      5.645168      7.283856
  H     -10.211425      5.860932      5.429298
  H     -11.818842      4.190069      4.483524
  H     -11.238451      1.767748      4.494659
  H      -9.116987      0.983547      5.496476
95
Coordinates from ORCA-job orca E -6596.430668863425
  N      -2.211867      2.678826      5.011857
  Mo     -2.171844      0.652089      5.317394
  N      -2.960429      0.058624      7.022034
  C      -2.137358      0.180659      8.224756
  C      -1.220539      1.385644      8.107419
  N      -0.566636      1.413976      6.771020
  C      -0.146344      2.790759      6.365959
  C      -0.828995      3.137723      5.033910
  C       0.542867      0.428232      6.686743
  C       0.710837     -0.011694      5.242849
  N      -0.610462     -0.341713      4.707161
  H      -0.284585      2.656156      4.205499
  H      -0.752964      4.225914      4.852059
  H       0.950154      2.846210      6.289228
  H      -0.455557      3.492920      7.152387
  H       1.381595     -0.885544      5.208460
  H       1.194103      0.786997      4.646667
  H       0.258276     -0.446709      7.287751
  H       1.469496      0.854570      7.107830
  H      -2.760317      0.324285      9.124985
  H      -1.562146     -0.751489      8.398519
  H      -1.831495      2.294246      8.182696
  H      -0.465239      1.402321      8.913200
  C      -3.135126      3.476864      5.806085
  C      -3.423075      4.874191      5.264464
  O      -4.569612      4.846424      4.382908
  C      -4.519569      5.616710      3.281314
  O      -3.543665      6.266869      2.939648
  C      -5.837532      5.588798      2.537477
  N      -6.804479      4.878884      3.096292
  C      -7.993312      4.819089      2.450102
  N      -8.323796      5.430632      1.329746
  C      -7.346315      6.177516      0.739417
  C      -7.645411      6.825415     -0.484921
  C      -6.674615      7.551775     -1.138213
  C      -5.376391      7.661186     -0.588054
  C      -5.056179      7.053578      0.608620
  C      -6.031104      6.295309      1.306386
  C      -0.705747     -1.540816      3.886614
  C      -1.563405     -1.373106      2.587582
  O      -2.244304     -0.134326      2.440102
  C      -3.182131      0.180714      3.461336
  O      -3.411078     -0.723672      4.406204
  C      -4.293617      1.006249      2.952636
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  C      -6.552647      1.399517      2.932993
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  C      -5.287644      3.252834      0.143248
  C      -4.066444      3.676973     -0.339943
  C      -2.868960      3.277110      0.292156
  C      -2.901646      2.416473      1.372851
  C      -4.137936      1.939674      1.872444
  C      -4.149314     -0.765164      7.198075
  C      -5.204118     -0.135968      8.101243
  O      -5.619800      1.163703      7.610498
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  N      -6.372932      3.600722      7.139734
  C      -6.741499      4.893121      6.975070
  N      -7.872899      5.344542      6.471384
  C      -8.739491      4.402995      6.001830
  C      -9.960581      4.841838      5.432244
  C     -10.850777      3.926570      4.915451
  C     -10.550049      2.544515      4.946233
  C      -9.377665      2.082519      5.508388
  C      -8.443625      2.997040      6.064235
  H      -2.767399      3.626049      6.845651
  H      -4.090378      2.942558      5.911916
  H      -2.566099      5.304815      4.731037
  H      -3.696175      5.543563      6.095015
  H      -8.756299      4.195974      2.922190
  H      -8.653847      6.713165     -0.884877
  H      -6.903245      8.043308     -2.085588
  H      -4.615920      8.237131     -1.118246
  H      -4.055908      7.136175      1.025270
  H      -1.143863     -2.363221      4.474909
  H       0.309079     -1.856914      3.594570
  H      -2.281248     -2.206124      2.534659
  H      -0.912659     -1.412377      1.704355
  H      -7.515799      1.238180      3.427931
  H      -6.224705      3.586992     -0.304461
  H      -4.027564      4.350568     -1.197888
  H      -1.912131      3.651333     -0.075646
  H      -1.980097      2.101686      1.857787
  H      -4.588205     -0.953874      6.211009
  H      -3.892793     -1.748112      7.645161
  H      -6.076519     -0.799603      8.166836
  H      -4.821646      0.065690      9.111380
  H      -6.020536      5.639162      7.323398
  H     -10.150506      5.915229      5.403765
  H     -11.785269      4.266073      4.465787
  H     -11.257193      1.832356      4.518074
  H      -9.157490      1.018694      5.539334
95
Coordinates from ORCA-job orca E -6596.431104974305
  N      -2.199876      2.670660      5.013673
  Mo     -2.157099      0.644974      5.319321
  N      -2.959650      0.053901      7.016191
  C      -2.144883      0.171589      8.225018
  C      -1.227102      1.375401      8.117320
  N      -0.563956      1.408073      6.785311
  C      -0.145322      2.787554      6.387255
  C      -0.819441      3.135880      5.050072
  C       0.547252      0.424458      6.705953
  C       0.726712     -0.010385      5.261518
  N      -0.590073     -0.340958      4.713156
  H      -0.265154      2.659033      4.225474
  H      -0.746390      4.224864      4.871357
  H       0.951492      2.846128      6.316613
  H      -0.461194      3.486468      7.173833
  H       1.398395     -0.883867      5.231606
  H       1.215218      0.789122      4.670821
  H       0.260019     -0.452893      7.302008
  H       1.470807      0.850234      7.134346
  H      -2.775716      0.314334      9.119774
  H      -1.572376     -0.761632      8.401285
  H      -1.838402      2.283662      8.191964
  H      -0.477084      1.389103      8.928085
  C      -3.138736      3.461127      5.798349
  C      -3.427267      4.856619      5.254700
  O      -4.561025      4.811807      4.356762
  C      -4.533771      5.639390      3.297367
  O      -3.584310      6.348913      3.002320
  C      -5.840614      5.594467      2.534860
  N      -6.805091      4.871005      3.080204
  C      -7.987086      4.800036      2.422014
  N      -8.312234      5.414387      1.301709
  C      -7.335903      6.173590      0.723703
  C      -7.628630      6.821342     -0.502179
  C      -6.657035      7.555570     -1.145832
  C      -5.364584      7.672850     -0.583694
  C      -5.051602      7.067405      0.616001
  C      -6.027889      6.302418      1.303996
  C      -0.667606     -1.523899      3.866390
  C      -1.524818     -1.340711      2.568552
  O      -2.212840     -0.103975      2.440977
  C      -3.162686      0.180270      3.460851
  O      -3.375193     -0.739872      4.393648
  C      -4.289962      0.988828      2.960923
  N      -5.473940      0.781667      3.546532
  C      -6.554717      1.351733      2.971183
  N      -6.603243      2.047882      1.847391
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  C      -5.352482      3.215204      0.161634
  C      -4.144507      3.653817     -0.340745
  C      -2.932807      3.271461      0.275085
  C      -2.938124      2.413832      1.358535
  C      -4.160432      1.922312      1.877789
  C      -4.152007     -0.768017      7.181542
  C      -5.210713     -0.142081      8.083216
  O      -5.621603      1.160782      7.597374
  C      -6.834787      1.239192      7.014183
  O      -7.557141      0.279977      6.802048
  C      -7.211932      2.676472      6.719581
  N      -6.370203      3.605934      7.155156
  C      -6.728183      4.900577      6.987586
  N      -7.848776      5.361832      6.468384
  C      -8.720381      4.426578      5.995598
  C      -9.931374      4.874916      5.412485
  C     -10.829536      3.965945      4.898337
  C     -10.546305      2.580751      4.945164
  C      -9.382640      2.109773      5.518053
  C      -8.440308      3.017910      6.070434
  H      -2.788389      3.607060      6.844256
  H      -4.090963      2.918827      5.886677
  H      -2.566824      5.293201      4.732088
  H      -3.713910      5.527620      6.079481
  H      -8.747052      4.165866      2.882990
  H      -8.632099      6.701381     -0.912213
  H      -6.880311      8.046401     -2.094776
  H      -4.603144      8.254225     -1.106567
  H      -4.056285      7.157847      1.042466
  H      -1.096497     -2.364489      4.435617
  H       0.352231     -1.819788      3.571323
  H      -2.237713     -2.176607      2.500426
  H      -0.872270     -1.360467      1.685931
  H      -7.508928      1.175941      3.477904
  H      -6.300417      3.536046     -0.272396
  H      -4.127514      4.326080     -1.200345
  H      -1.986056      3.655922     -0.107949
  H      -2.004780      2.111281      1.829004
  H      -4.586028     -0.948994      6.190837
  H      -3.899856     -1.754664      7.622775
  H      -6.084449     -0.804770      8.138977
  H      -4.834864      0.051758      9.097315
  H      -6.006006      5.640589      7.346076
  H     -10.107996      5.950222      5.373752
  H     -11.756722      4.312629      4.439319
  H     -11.259680      1.872846      4.520411
  H      -9.175877      1.043711      5.559349
95
Coordinates from ORCA-job orca E -6596.431592986349
  N      -2.187769      2.664066      5.018247
  Mo     -2.144866      0.638712      5.319768
  N      -2.956483      0.049802      7.011638
  C      -2.146349      0.160335      8.223810
  C      -1.227081      1.362107      8.124751
  N      -0.557678      1.400107      6.795677
  C      -0.141605      2.782851      6.406075
  C      -0.810664      3.136240      5.065190
  C       0.553882      0.418124      6.716763
  C       0.739798     -0.008813      5.270783
  N      -0.574804     -0.339915      4.713800
  H      -0.248859      2.666152      4.241350
  H      -0.739996      4.226108      4.891028
  H       0.955381      2.846046      6.337814
  H      -0.461762      3.476344      7.195252
  H       1.413403     -0.881119      5.240705
  H       1.228229      0.792847      4.683589
  H       0.265663     -0.462255      7.307491
  H       1.476806      0.841201      7.149393
  H      -2.781726      0.302730      9.115163
  H      -1.577026     -0.774886      8.399980
  H      -1.837411      2.270457      8.203191
  H      -0.481323      1.369390      8.939821
  C      -3.141543      3.446863      5.794361
  C      -3.434095      4.839900      5.248390
  O      -4.549760      4.772308      4.328434
  C      -4.554525      5.667170      3.324735
  O      -3.644742      6.448589      3.093052
  C      -5.847101      5.602322      2.538899
  N      -6.810892      4.867165      3.070869
  C      -7.985050      4.785477      2.399518
  N      -8.301335      5.401489      1.277185
  C      -7.322334      6.167480      0.709852
  C      -7.603197      6.809542     -0.521719
  C      -6.626251      7.544184     -1.158263
  C      -5.340440      7.667805     -0.581656
  C      -5.040521      7.070861      0.625669
  C      -6.023302      6.306549      1.305464
  C      -0.637106     -1.507025      3.842186
  C      -1.495590     -1.308121      2.547701
  O      -2.192506     -0.075563      2.441282
  C      -3.148720      0.180658      3.463112
  O      -3.346063     -0.754097      4.383953
  C      -4.290056      0.975067      2.972570
  N      -5.463624      0.755847      3.575804
  C      -6.559079      1.315806      3.019083
  N      -6.632173      2.011738      1.897439
  C      -5.432218      2.348302      1.333843
  C      -5.423659      3.187527      0.192705
  C      -4.229674      3.639712     -0.330458
  C      -3.002999      3.270614      0.263870
  C      -2.979202      2.413155      1.347765
  C      -4.186666      1.909409      1.888047
  C      -4.154142     -0.766867      7.169922
  C      -5.214189     -0.141757      8.072377
  O      -5.623978      1.163670      7.593045
  C      -6.842102      1.248933      7.022189
  O      -7.573867      0.295592      6.818740
  C      -7.211948      2.689171      6.727282
  N      -6.371578      3.614914      7.171513
  C      -6.720772      4.910840      6.997950
  N      -7.829737      5.378336      6.459415
  C      -8.701732      4.446840      5.980648
  C      -9.902854      4.899755      5.380907
  C     -10.802852      3.993820      4.865311
  C     -10.530920      2.606662      4.925854
  C      -9.376406      2.131230      5.513229
  C      -8.432729      3.036615      6.067916
  H      -2.808472      3.591510      6.845821
  H      -4.089053      2.894338      5.865665
  H      -2.569961      5.287257      4.741334
  H      -3.739186      5.510714      6.066589
  H      -8.743917      4.143301      2.849303
  H      -8.600996      6.683341     -0.943594
  H      -6.839978      8.029023     -2.112329
  H      -4.574358      8.248351     -1.098765
  H      -4.051769      7.168965      1.064986
  H      -1.058203     -2.362364      4.395003
  H       0.386612     -1.784741      3.543905
  H      -2.202331     -2.147818      2.464688
  H      -0.842638     -1.307357      1.664793
  H      -7.502196      1.131475      3.542704
  H      -6.382572      3.499561     -0.222800
  H      -4.235541      4.312936     -1.189402
  H      -2.067151      3.664211     -0.136341
  H      -2.033195      2.119784      1.799183
  H      -4.586412     -0.941780      6.177385
  H      -3.908035     -1.756520      7.607765
  H      -6.088249     -0.804554      8.121329
  H      -4.841754      0.044030      9.088972
  H      -6.000310      5.646818      7.367747
  H     -10.070784      5.976057      5.332725
  H     -11.722846      4.344081      4.394858
  H     -11.244875      1.900461      4.499422
  H      -9.177857      1.064110      5.562823
95
Coordinates from ORCA-job orca E -6596.432093887222
  N      -2.180103      2.658674      5.023137
  Mo     -2.134454      0.633688      5.319794
  N      -2.954972      0.043503      7.006393
  C      -2.151127      0.147932      8.223044
  C      -1.232002      1.350046      8.133355
  N      -0.556312      1.394441      6.807367
  C      -0.143595      2.780732      6.426519
  C      -0.806971      3.139447      5.082674
  C       0.557487      0.415784      6.729324
  C       0.752162     -0.003906      5.282726
  N      -0.558895     -0.336759      4.716398
  H      -0.236688      2.677932      4.259506
  H      -0.740361      4.230587      4.915254
  H       0.953519      2.849247      6.362437
  H      -0.469643      3.468488      7.217983
  H       1.428647     -0.874230      5.253135
  H       1.240257      0.800873      4.699797
  H       0.268863     -0.467913      7.314776
  H       1.478272      0.838072      7.167489
  H      -2.791176      0.287687      9.111352
  H      -1.583083     -0.788295      8.398481
  H      -1.842840      2.257707      8.214764
  H      -0.490540      1.352743      8.952600
  C      -3.149314      3.432762      5.790143
  C      -3.447849      4.822363      5.240356
  O      -4.545490      4.735184      4.299407
  C      -4.589201      5.690697      3.353919
  O      -3.723425      6.535901      3.186021
  C      -5.865947      5.606304      2.544359
  N      -6.831940      4.863935      3.062908
  C      -7.997444      4.777078      2.376700
  N      -8.301737      5.394513      1.251252
  C      -7.317177      6.162573      0.695301
  C      -7.582124      6.800438     -0.541884
  C      -6.596481      7.532608     -1.168907
  C      -5.317824      7.658021     -0.576335
  C      -5.034511      7.067104      0.637985
  C      -6.027428      6.306750      1.307799
  C      -0.605010     -1.488551      3.822815
  C      -1.461722     -1.275744      2.529645
  O      -2.168077     -0.047842      2.440494
  C      -3.132125      0.181804      3.461610
  O      -3.315884     -0.766279      4.371575
  C      -4.286343      0.961678      2.977598
  N      -5.451074      0.732114      3.595259
  C      -6.558972      1.280133      3.051760
  N      -6.653368      1.971313      1.929098
  C      -5.463978      2.316310      1.349838
  C      -5.480843      3.148139      0.203881
  C      -4.299132      3.612028     -0.337128
  C      -3.060519      3.261234      0.243395
  C      -3.011963      2.409268      1.331526
  C      -4.206229      1.894192      1.889542
  C      -4.155975     -0.770430      7.155459
  C      -5.217933     -0.147402      8.057464
  O      -5.621804      1.162281      7.585310
  C      -6.842236      1.257052      7.021866
  O      -7.583923      0.310779      6.823070
  C      -7.204826      2.701860      6.734763
  N      -6.363573      3.620783      7.190174
  C      -6.704214      4.919460      7.020373
  N      -7.804178      5.396004      6.471251
  C      -8.677983      4.471677      5.982402
  C      -9.871040      4.933527      5.373221
  C     -10.773816      4.034441      4.851086
  C     -10.512991      2.644983      4.913635
  C      -9.366218      2.160874      5.508825
  C      -8.419568      3.059384      6.070000
  H      -2.831887      3.578150      6.846085
  H      -4.091910      2.870145      5.846923
  H      -2.580597      5.280273      4.747994
  H      -3.771403      5.492352      6.052101
  H      -8.759031      4.131172      2.815425
  H      -8.574017      6.672022     -0.976951
  H      -6.797654      8.013036     -2.127877
  H      -4.544444      8.235217     -1.086379
  H      -4.052425      7.168815      1.091386
  H      -1.019112     -2.357246      4.359836
  H       0.423006     -1.748865      3.523906
  H      -2.161473     -2.119722      2.431268
  H      -0.806397     -1.256166      1.648472
  H      -7.492721      1.088506      3.589500
  H      -6.448684      3.446333     -0.200575
  H      -4.324281      4.280452     -1.199548
  H      -2.134561      3.662952     -0.171618
  H      -2.055928      2.128889      1.769936
  H      -4.585277     -0.939100      6.160506
  H      -3.915183     -1.762982      7.589815
  H      -6.093745     -0.808552      8.097180
  H      -4.849796      0.028463      9.077299
  H      -5.984236      5.649456      7.402840
  H     -10.030758      6.011103      5.324607
  H     -11.687968      4.391694      4.374466
  H     -11.228905      1.943813      4.482184
  H      -9.176149      1.092313      5.559128
95
Coordinates from ORCA-job orca E -6596.432656907961
  N      -2.176828      2.661361      5.031199
  Mo     -2.131814      0.634756      5.319838
  N      -2.951115      0.038171      7.007533
  C      -2.149099      0.136694      8.225216
  C      -1.230663      1.341382      8.140620
  N      -0.555419      1.392064      6.814701
  C      -0.145347      2.781082      6.441874
  C      -0.807856      3.149462      5.099112
  C       0.559673      0.416059      6.731061
  C       0.757477      0.004026      5.283981
  N      -0.552327     -0.329498      4.713999
  H      -0.233332      2.698750      4.272461
  H      -0.744214      4.242157      4.942358
  H       0.951720      2.854640      6.379425
  H      -0.474382      3.462539      7.237174
  H       1.437219     -0.863698      5.249905
  H       1.240119      0.813830      4.703503
  H       0.272228     -0.471085      7.312089
  H       1.480359      0.836443      7.171712
  H      -2.787203      0.272268      9.115543
  H      -1.579734     -0.799928      8.396074
  H      -1.841469      2.248632      8.228115
  H      -0.490298      1.339178      8.961246
  C      -3.155786      3.429760      5.791188
  C      -3.462272      4.815235      5.235862
  O      -4.540600      4.713587      4.272557
  C      -4.632146      5.726941      3.391762
  O      -3.821471      6.635585      3.294769
  C      -5.889243      5.619181      2.556474
  N      -6.863639      4.879710      3.064774
  C      -8.018865      4.795707      2.360912
  N      -8.303253      5.408402      1.226451
  C      -7.305132      6.163624      0.678314
  C      -7.542685      6.790590     -0.569834
  C      -6.539177      7.508053     -1.186674
  C      -5.269537      7.630234     -0.573410
  C      -5.013444      7.050626      0.652269
  C      -6.026522      6.306732      1.311561
  C      -0.589444     -1.469661      3.805718
  C      -1.445037     -1.246685      2.514875
  O      -2.162405     -0.024846      2.437618
  C      -3.127272      0.187502      3.461345
  O      -3.300565     -0.769515      4.365419
  C      -4.290871      0.959325      2.984232
  N      -5.447724      0.731759      3.618893
  C      -6.564414      1.273054      3.087302
  N      -6.678127      1.951996      1.958850
  C      -5.498348      2.294672      1.361194
  C      -5.536334      3.110878      0.205108
  C      -4.364146      3.576426     -0.356817
  C      -3.115947      3.242036      0.212060
  C      -3.047046      2.402037      1.309924
  C      -4.230743      1.885348      1.888254
  C      -4.152011     -0.776016      7.150345
  C      -5.216056     -0.157298      8.052017
  O      -5.617346      1.155911      7.587513
  C      -6.833776      1.253851      7.018137
  O      -7.579482      0.312332      6.814002
  C      -7.193888      2.703773      6.738670
  N      -6.357311      3.617219      7.210286
  C      -6.695970      4.918564      7.052049
  N      -7.792989      5.398968      6.501373
  C      -8.662350      4.480531      5.995044
  C      -9.852330      4.947633      5.382822
  C     -10.748389      4.053199      4.842770
  C     -10.485491      2.662850      4.888769
  C      -9.342989      2.173653      5.487066
  C      -8.402914      3.067508      6.067047
  H      -2.846997      3.580927      6.848497
  H      -4.095555      2.860617      5.841452
  H      -2.591482      5.284454      4.759409
  H      -3.804785      5.482334      6.041936
  H      -8.791647      4.156981      2.790989
  H      -8.527459      6.665879     -1.022019
  H      -6.719408      7.979014     -2.154459
  H      -4.481941      8.193961     -1.076639
  H      -4.039754      7.151577      1.124715
  H      -0.999570     -2.345320      4.334252
  H       0.441115     -1.718992      3.505552
  H      -2.136914     -2.096386      2.405422
  H      -0.788727     -1.213630      1.634590
  H      -7.488266      1.087108      3.644577
  H      -6.511046      3.395226     -0.192468
  H      -4.404133      4.232140     -1.228681
  H      -2.198564      3.644834     -0.220659
  H      -2.083053      2.134152      1.737182
  H      -4.579952     -0.942734      6.154429
  H      -3.914143     -1.769311      7.585263
  H      -6.091709     -0.819160      8.084734
  H      -4.849411      0.010226      9.073781
  H      -5.979169      5.645423      7.446272
  H     -10.014299      6.025441      5.346494
  H     -11.660204      4.414634      4.364433
  H     -11.196064      1.965790      4.441968
  H      -9.151570      1.104862      5.526421
95
Coordinates from ORCA-job orca E -6596.433248170012
  N      -2.168529      2.663527      5.037244
  Mo     -2.123068      0.635530      5.319202
  N      -2.952761      0.029957      6.999799
  C      -2.159305      0.121744      8.223402
  C      -1.241039      1.328823      8.150427
  N      -0.559101      1.388160      6.828533
  C      -0.148750      2.779649      6.466481
  C      -0.802346      3.155749      5.122686
  C       0.558121      0.414594      6.744504
  C       0.768271      0.011538      5.297001
  N      -0.536176     -0.319558      4.714561
  H      -0.218667      2.714267      4.297734
  H      -0.741658      4.250175      4.977016
  H       0.948557      2.854433      6.413152
  H      -0.484793      3.456488      7.263167
  H       1.448633     -0.855586      5.263418
  H       1.255692      0.825808      4.726024
  H       0.267525     -0.476902      7.317747
  H       1.474620      0.833534      7.195276
  H      -2.801809      0.250858      9.111776
  H      -1.589517     -0.815068      8.391799
  H      -1.853008      2.235447      8.238731
  H      -0.504779      1.323559      8.974621
  C      -3.158158      3.426021      5.787791
  C      -3.464727      4.808537      5.227571
  O      -4.528564      4.699782      4.248134
  C      -4.672172      5.754534      3.426190
  O      -3.918774      6.715474      3.394010
  C      -5.907687      5.619850      2.566005
  N      -6.884285      4.874760      3.060379
  C      -8.023553      4.777792      2.331878
  N      -8.289369      5.378094      1.186179
  C      -7.286401      6.134911      0.651637
  C      -7.498870      6.747067     -0.608260
  C      -6.485292      7.463906     -1.208304
  C      -5.230129      7.600237     -0.568815
  C      -4.998796      7.035178      0.668290
  C      -6.023508      6.293913      1.312042
  C      -0.558596     -1.440228      3.782922
  C      -1.410789     -1.200685      2.492403
  O      -2.138392      0.017200      2.432577
  C      -3.112677      0.199413      3.453443
  O      -3.269321     -0.771812      4.346780
  C      -4.290935      0.955732      2.987994
  N      -5.435896      0.711351      3.637690
  C      -6.567729      1.234164      3.120962
  N      -6.707848      1.909767      1.992705
  C      -5.541897      2.269060      1.376827
  C      -5.608262      3.079720      0.217449
  C      -4.451571      3.562753     -0.361876
  C      -3.191175      3.252219      0.192581
  C      -3.093757      2.416813      1.291969
  C      -4.260675      1.881311      1.888801
  C      -4.153519     -0.786070      7.126082
  C      -5.222129     -0.177391      8.027809
  O      -5.617247      1.141427      7.573232
  C      -6.838576      1.254503      7.017587
  O      -7.595246      0.321254      6.813160
  C      -7.186270      2.709187      6.746190
  N      -6.341059      3.611850      7.224303
  C      -6.667344      4.917686      7.072851
  N      -7.757099      5.410396      6.519124
  C      -8.634271      4.503548      6.005580
  C      -9.816579      4.986304      5.390570
  C     -10.722132      4.103636      4.846973
  C     -10.477168      2.710057      4.892532
  C      -9.342049      2.206211      5.492525
  C      -8.391389      3.087482      6.074749
  H      -2.859191      3.578229      6.847862
  H      -4.097244      2.854395      5.829715
  H      -2.589513      5.280768      4.761405
  H      -3.820272      5.476652      6.027374
  H      -8.801394      4.137181      2.751525
  H      -8.471747      6.611625     -1.082666
  H      -6.646047      7.923897     -2.184915
  H      -4.434484      8.162235     -1.061081
  H      -4.036535      7.147669      1.162137
  H      -0.961086     -2.331231      4.291517
  H       0.476195     -1.671929      3.482428
  H      -2.095422     -2.054011      2.365809
  H      -0.751557     -1.148964      1.615447
  H      -7.480687      1.033954      3.691342
  H      -6.592937      3.343660     -0.169997
  H      -4.513529      4.213513     -1.236325
  H      -2.286415      3.668995     -0.253437
  H      -2.119804      2.167772      1.706529
  H      -4.575299     -0.941520      6.125567
  H      -3.918637     -1.784278      7.551712
  H      -6.098887     -0.838229      8.049196
  H      -4.860301     -0.020562      9.053350
  H      -5.946508      5.636631      7.474669
  H      -9.965549      6.066096      5.355900
  H     -11.628304      4.476852      4.366622
  H     -11.196212      2.022465      4.444399
  H      -9.165363      1.134797      5.533433
95
Coordinates from ORCA-job orca E -6596.433761503842
  N      -2.157325      2.675006      5.045719
  Mo     -2.120650      0.645136      5.320284
  N      -2.953175      0.024627      6.998091
  C      -2.164477      0.108658      8.224716
  C      -1.245719      1.318602      8.160818
  N      -0.562810      1.385530      6.840421
  C      -0.145621      2.776855      6.486043
  C      -0.790507      3.162174      5.143827
  C       0.552997      0.409654      6.752841
  C       0.771417      0.016117      5.304441
  N      -0.529185     -0.305705      4.712722
  H      -0.202819      2.726327      4.319310
  H      -0.728272      4.258227      5.010324
  H       0.952067      2.846298      6.442659
  H      -0.485299      3.452595      7.282800
  H       1.448709     -0.852935      5.267752
  H       1.266574      0.835060      4.745730
  H       0.255225     -0.485559      7.317160
  H       1.466337      0.823218      7.214676
  H      -2.806843      0.228617      9.114848
  H      -1.592611     -0.827942      8.386548
  H      -1.857932      2.225304      8.250427
  H      -0.509450      1.311077      8.984565
  C      -3.147469      3.441539      5.787609
  C      -3.455479      4.816189      5.211595
  O      -4.509689      4.697821      4.223323
  C      -4.711767      5.784863      3.461284
  O      -4.019350      6.790284      3.491143
  C      -5.928844      5.628348      2.585559
  N      -6.914002      4.893691      3.076018
  C      -8.038378      4.791402      2.324267
  N      -8.277956      5.364318      1.159284
  C      -7.263285      6.106261      0.629742
  C      -7.440940      6.692852     -0.647635
  C      -6.411866      7.400576     -1.229901
  C      -5.174854      7.554567     -0.559962
  C      -4.976136      7.010736      0.691678
  C      -6.017181      6.278759      1.318091
  C      -0.548419     -1.412058      3.766421
  C      -1.394883     -1.157876      2.474988
  O      -2.129578      0.058328      2.425955
  C      -3.108637      0.223525      3.444446
  O      -3.256120     -0.756252      4.332802
  C      -4.296511      0.969471      2.988992
  N      -5.432026      0.715585      3.650689
  C      -6.575103      1.218154      3.140253
  N      -6.735383      1.881659      2.006477
  C      -5.580201      2.252809      1.374614
  C      -5.665842      3.051188      0.207009
  C      -4.521543      3.549428     -0.383070
  C      -3.253569      3.265386      0.167248
  C      -3.135830      2.438768      1.270618
  C      -4.289535      1.888187      1.881741
  C      -4.151339     -0.795431      7.109375
  C      -5.226064     -0.198012      8.009741
  O      -5.617519      1.125357      7.563390
  C      -6.840495      1.248871      7.014052
  O      -7.602624      0.320044      6.805079
  C      -7.178696      2.705413      6.744699
  N      -6.325463      3.601079      7.223628
  C      -6.647580      4.909776      7.081281
  N      -7.739939      5.407787      6.538468
  C      -8.623278      4.508183      6.022718
  C      -9.807140      5.000646      5.418688
  C     -10.717600      4.125521      4.870628
  C     -10.476556      2.731104      4.901412
  C      -9.340595      2.218562      5.492147
  C      -8.384721      3.091091      6.078325
  H      -2.844589      3.606556      6.844980
  H      -4.089110      2.874299      5.840110
  H      -2.576928      5.284324      4.745667
  H      -3.821229      5.491597      6.000674
  H      -8.828781      4.162913      2.741473
  H      -8.399594      6.548137     -1.147460
  H      -6.546424      7.843152     -2.218649
  H      -4.368205      8.109953     -1.041262
  H      -4.027332      7.135419      1.210167
  H      -0.949613     -2.312032      4.260340
  H       0.487886     -1.637758      3.465190
  H      -2.074378     -2.013043      2.333811
  H      -0.731783     -1.093321      1.602358
  H      -7.479849      1.013567      3.721898
  H      -6.657237      3.291122     -0.178862
  H      -4.598913      4.190768     -1.263404
  H      -2.358950      3.695360     -0.286644
  H      -2.155578      2.210813      1.681294
  H      -4.565682     -0.942897      6.104536
  H      -3.916516     -1.796960      7.527542
  H      -6.103668     -0.857804      8.022646
  H      -4.868008     -0.047846      9.038110
  H      -5.921548      5.625225      7.480371
  H      -9.953452      6.081058      5.394750
  H     -11.624840      4.505521      4.397434
  H     -11.200540      2.050771      4.450118
  H      -9.168288      1.145968      5.526219
95
Coordinates from ORCA-job orca E -6596.434105577904
  N      -2.140751      2.674826      5.046243
  Mo     -2.108142      0.644891      5.319121
  N      -2.953261      0.023630      6.988121
  C      -2.171299      0.101501      8.219237
  C      -1.251656      1.308657      8.166296
  N      -0.559361      1.379995      6.850795
  C      -0.139980      2.772708      6.504976
  C      -0.774538      3.161869      5.157859
  C       0.555037      0.402478      6.766980
  C       0.783432      0.018179      5.316744
  N      -0.513341     -0.298261      4.712459
  H      -0.178923      2.729941      4.337019
  H      -0.713109      4.258654      5.028534
  H       0.958112      2.841911      6.469579
  H      -0.485309      3.445521      7.301664
  H       1.458857     -0.852616      5.281453
  H       1.286531      0.838029      4.766936
  H       0.251215     -0.495628      7.322857
  H       1.465793      0.810835      7.238267
  H      -2.820848      0.219774      9.104159
  H      -1.602257     -0.836487      8.381940
  H      -1.864181      2.214963      8.255039
  H      -0.520871      1.297356      8.994827
  C      -3.141317      3.439068      5.777791
  C      -3.447789      4.811501      5.196722
  O      -4.483856      4.676954      4.190629
  C      -4.743129      5.794028      3.493618
  O      -4.109939      6.833743      3.590278
  C      -5.945610      5.628084      2.599486
  N      -6.936474      4.894862      3.080395
  C      -8.052997      4.790040      2.315688
  N      -8.274686      5.356764      1.144791
  C      -7.251160      6.095225      0.623876
  C      -7.408665      6.671799     -0.660641
  C      -6.369879      7.374130     -1.232690
  C      -5.143006      7.532207     -0.545029
  C      -4.964545      6.998398      0.713889
  C      -6.015736      6.272336      1.328686
  C      -0.520716     -1.386957      3.744139
  C      -1.366714     -1.116139      2.455130
  O      -2.106861      0.097140      2.426444
  C      -3.094182      0.234274      3.441370
  O      -3.228479     -0.758440      4.316357
  C      -4.292677      0.965324      2.993689
  N      -5.418124      0.699890      3.668055
  C      -6.572421      1.188879      3.170325
  N      -6.751684      1.848871      2.038197
  C      -5.607243      2.228694      1.391818
  C      -5.716030      3.020271      0.221919
  C      -4.585370      3.527503     -0.384737
  C      -3.307332      3.258655      0.150706
  C      -3.166920      2.438296      1.255335
  C      -4.306712      1.879039      1.883674
  C      -4.154762     -0.794228      7.089188
  C      -5.233784     -0.200048      7.988221
  O      -5.621816      1.125875      7.547179
  C      -6.851750      1.258580      7.015595
  O      -7.623705      0.334906      6.820559
  C      -7.182151      2.715372      6.746549
  N      -6.322050      3.607655      7.220137
  C      -6.636016      4.916886      7.071404
  N      -7.722892      5.421909      6.523167
  C      -8.613536      4.525381      6.014348
  C      -9.792596      5.023098      5.406213
  C     -10.711736      4.151520      4.866638
  C     -10.483219      2.755593      4.910636
  C      -9.351110      2.237985      5.504753
  C      -8.386875      3.106840      6.082010
  H      -2.850472      3.605262      6.838436
  H      -4.079584      2.866511      5.821686
  H      -2.565244      5.283592      4.743164
  H      -3.828504      5.489262      5.976586
  H      -8.848894      4.165731      2.726584
  H      -8.359303      6.523729     -1.174425
  H      -6.488545      7.808976     -2.226742
  H      -4.328879      8.083494     -1.018342
  H      -4.023894      7.127050      1.245797
  H      -0.915983     -2.300220      4.218244
  H       0.518106     -1.598324      3.442234
  H      -2.042320     -1.971021      2.297816
  H      -0.702309     -1.031340      1.585117
  H      -7.468694      0.972344      3.759849
  H      -6.714911      3.249039     -0.150544
  H      -4.681404      4.165042     -1.265737
  H      -2.422585      3.695205     -0.315987
  H      -2.178364      2.220315      1.653155
  H      -4.563247     -0.934173      6.080876
  H      -3.923446     -1.799111      7.500708
  H      -6.112618     -0.858069      7.992158
  H      -4.882300     -0.057331      9.019732
  H      -5.905331      5.627992      7.469443
  H      -9.928949      6.104452      5.373025
  H     -11.615547      4.535373      4.390512
  H     -11.213637      2.077654      4.466510
  H      -9.188540      1.164385      5.547569
95
Coordinates from ORCA-job orca E -6596.434331901499
  N      -2.124700      2.681945      5.050241
  Mo     -2.101012      0.650408      5.323162
  N      -2.950413      0.016627      6.985206
  C      -2.175157      0.091502      8.220454
  C      -1.258291      1.299765      8.176022
  N      -0.560644      1.375327      6.863037
  C      -0.134199      2.767801      6.524116
  C      -0.755141      3.160273      5.172243
  C       0.551670      0.393775      6.779979
  C       0.790208      0.022493      5.327022
  N      -0.502087     -0.282365      4.710093
  H      -0.155451      2.728258      4.354806
  H      -0.690579      4.257626      5.047234
  H       0.964521      2.833227      6.502440
  H      -0.486812      3.439756      7.318515
  H       1.461586     -0.851576      5.289741
  H       1.304901      0.845027      4.791962
  H       0.238490     -0.508502      7.323418
  H       1.458398      0.794785      7.264883
  H      -2.830137      0.204188      9.102088
  H      -1.604457     -0.845591      8.382889
  H      -1.874186      2.204182      8.261212
  H      -0.530125      1.290256      9.006711
  C      -3.124853      3.456187      5.770893
  C      -3.426429      4.825251      5.179049
  O      -4.455669      4.684779      4.164775
  C      -4.760679      5.813886      3.509613
  O      -4.178815      6.878519      3.647785
  C      -5.946401      5.628448      2.597886
  N      -6.938254      4.891732      3.069838
  C      -8.042998      4.775570      2.286635
  N      -8.244079      5.323574      1.104091
  C      -7.217401      6.067734      0.594910
  C      -7.352766      6.633400     -0.697092
  C      -6.313330      7.353653     -1.245734
  C      -5.107651      7.541888     -0.528234
  C      -4.949872      7.013994      0.735990
  C      -6.000447      6.266799      1.324221
  C      -0.509179     -1.358931      3.728711
  C      -1.355738     -1.074147      2.442534
  O      -2.099779      0.138298      2.429906
  C      -3.090630      0.253497      3.443115
  O      -3.212315     -0.749365      4.309397
  C      -4.300069      0.971088      3.008116
  N      -5.415083      0.694864      3.695556
  C      -6.580683      1.164149      3.205515
  N      -6.780244      1.813265      2.070564
  C      -5.647098      2.204658      1.410452
  C      -5.777093      2.982671      0.233850
  C      -4.659983      3.499926     -0.388118
  C      -3.373212      3.256542      0.140081
  C      -3.211724      2.449232      1.250482
  C      -4.337291      1.876866      1.892639
  C      -4.152291     -0.803292      7.072133
  C      -5.240038     -0.216050      7.965016
  O      -5.622648      1.113440      7.526969
  C      -6.855080      1.254558      7.002142
  O      -7.633713      0.334860      6.813512
  C      -7.179234      2.711736      6.735711
  N      -6.306762      3.599686      7.195604
  C      -6.615726      4.910382      7.049208
  N      -7.709340      5.421955      6.520354
  C      -8.610513      4.529439      6.022237
  C      -9.793570      5.034467      5.428688
  C     -10.721376      4.168764      4.893696
  C     -10.497637      2.772042      4.930119
  C      -9.362403      2.247407      5.512343
  C      -8.389185      3.109677      6.084052
  H      -2.831979      3.633628      6.829557
  H      -4.065367      2.888574      5.825044
  H      -2.539447      5.290516      4.727064
  H      -3.812387      5.509680      5.949668
  H      -8.844124      4.154926      2.693816
  H      -8.287818      6.467094     -1.233492
  H      -6.415498      7.782801     -2.244161
  H      -4.295112      8.110818     -0.983037
  H      -4.024770      7.163521      1.290318
  H      -0.901475     -2.280610      4.189058
  H       0.529593     -1.565367      3.422615
  H      -2.029350     -1.927958      2.273833
  H      -0.691381     -0.973762      1.574202
  H      -7.470240      0.932169      3.799065
  H      -6.783117      3.190937     -0.131577
  H      -4.773477      4.126125     -1.275087
  H      -2.499099      3.703496     -0.336778
  H      -2.217159      2.249937      1.644441
  H      -4.550155     -0.935402      6.058333
  H      -3.922167     -1.810965      7.477219
  H      -6.120237     -0.871884      7.957114
  H      -4.898545     -0.078318      9.000642
  H      -5.873758      5.617146      7.433561
  H      -9.925832      6.116470      5.400640
  H     -11.627938      4.557900      4.427268
  H     -11.234927      2.099450      4.489180
  H      -9.203834      1.173098      5.549850
95
Coordinates from ORCA-job orca E -6596.434417556623
  N      -2.108840      2.682469      5.054684
  Mo     -2.090033      0.649927      5.325240
  N      -2.953360      0.009483      6.977851
  C      -2.193067      0.080871      8.222528
  C      -1.276719      1.291118      8.189777
  N      -0.567862      1.369971      6.882645
  C      -0.137109      2.763473      6.552850
  C      -0.741240      3.161080      5.195220
  C       0.545015      0.388087      6.806793
  C       0.801286      0.022805      5.355551
  N      -0.482677     -0.275954      4.720143
  H      -0.132057      2.732919      4.383041
  H      -0.675863      4.258958      5.076538
  H       0.961786      2.829678      6.545352
  H      -0.500294      3.432379      7.344821
  H       1.471505     -0.852530      5.324046
  H       1.324920      0.846299      4.830501
  H       0.224405     -0.516760      7.341697
  H       1.446151      0.785978      7.304483
  H      -2.857982      0.190671      9.097202
  H      -1.623873     -0.856563      8.388576
  H      -1.894376      2.194899      8.271364
  H      -0.555681      1.280950      9.026595
  C      -3.116240      3.458156      5.763055
  C      -3.413500      4.821302      5.155646
  O      -4.435039      4.672536      4.132552
  C      -4.763460      5.811167      3.504570
  O      -4.199630      6.882227      3.665149
  C      -5.951755      5.633013      2.594264
  N      -6.950471      4.908296      3.069135
  C      -8.059296      4.809161      2.288233
  N      -8.256206      5.359170      1.106170
  C      -7.221234      6.088243      0.593962
  C      -7.352574      6.656451     -0.696936
  C      -6.305373      7.364309     -1.247244
  C      -5.095664      7.536696     -0.532606
  C      -4.941557      7.005034      0.730618
  C      -6.000651      6.271006      1.320214
  C      -0.475089     -1.334729      3.720636
  C      -1.314242     -1.031471      2.433255
  O      -2.062833      0.179431      2.435039
  C      -3.067860      0.264030      3.436801
  O      -3.176295     -0.753326      4.290363
  C      -4.289397      0.961917      3.004523
  N      -5.396542      0.672776      3.700733
  C      -6.571808      1.121262      3.215204
  N      -6.789310      1.761849      2.077941
  C      -5.666310      2.163883      1.407066
  C      -5.815343      2.927000      0.222685
  C      -4.709855      3.456055     -0.411320
  C      -3.416853      3.240921      0.113007
  C      -3.236030      2.447694      1.231141
  C      -4.348457      1.861562      1.884269
  C      -4.155030     -0.812126      7.050677
  C      -5.245786     -0.228598      7.940429
  O      -5.624179      1.102848      7.504251
  C      -6.863047      1.252333      6.998544
  O      -7.653141      0.339848      6.823183
  C      -7.177269      2.711968      6.729577
  N      -6.292500      3.593306      7.177479
  C      -6.590994      4.906668      7.031336
  N      -7.684887      5.425861      6.510972
  C      -8.598872      4.539938      6.024394
  C      -9.782748      5.053666      5.439570
  C     -10.724103      4.194473      4.918447
  C     -10.514728      2.795396      4.961329
  C      -9.379413      2.262496      5.535153
  C      -8.391009      3.118356      6.090713
  H      -2.833155      3.644453      6.822842
  H      -4.056550      2.889242      5.813004
  H      -2.521822      5.279156      4.704207
  H      -3.802722      5.515520      5.915675
  H      -8.868478      4.200638      2.697425
  H      -8.291067      6.503011     -1.231200
  H      -6.404524      7.795768     -2.244929
  H      -4.277570      8.096596     -0.988427
  H      -4.013573      7.143396      1.283617
  H      -0.862959     -2.267487      4.162114
  H       0.567633     -1.527364      3.417961
  H      -1.984120     -1.884536      2.246347
  H      -0.644319     -0.915035      1.571320
  H      -7.452796      0.883810      3.819726
  H      -6.826368      3.112719     -0.140656
  H      -4.837947      4.068636     -1.305973
  H      -2.553144      3.697958     -0.373048
  H      -2.237164      2.270495      1.622631
  H      -4.546836     -0.937548      6.033613
  H      -3.927680     -1.821948      7.451818
  H      -6.126748     -0.883307      7.925775
  H      -4.908291     -0.095790      8.978184
  H      -5.838492      5.607997      7.405550
  H      -9.904632      6.136764      5.407131
  H     -11.631292      4.590211      4.458691
  H     -11.263551      2.127903      4.532137
  H      -9.231788      1.186784      5.577825
95
Coordinates from ORCA-job orca E -6596.434475920092
  N      -2.101696      2.683909      5.056043
  Mo     -2.087938      0.650864      5.328125
  N      -2.949477      0.009236      6.980155
  C      -2.189747      0.079528      8.225340
  C      -1.272764      1.289108      8.192883
  N      -0.564033      1.367418      6.885392
  C      -0.131373      2.760350      6.556925
  C      -0.732746      3.158581      5.197685
  C       0.546853      0.383600      6.807768
  C       0.803282      0.022374      5.355384
  N      -0.481103     -0.271412      4.717829
  H      -0.123824      2.728203      4.386484
  H      -0.663851      4.256009      5.077599
  H       0.967582      2.826183      6.551413
  H      -0.496058      3.429147      7.348157
  H       1.471646     -0.854364      5.322010
  H       1.329118      0.845717      4.832504
  H       0.223939     -0.522403      7.339137
  H       1.448636      0.777975      7.307004
  H      -2.855499      0.189717      9.099130
  H      -1.621619     -0.858418      8.391699
  H      -1.890151      2.192951      8.274959
  H      -0.551751      1.278317      9.029709
  C      -3.106343      3.466586      5.760620
  C      -3.398616      4.830100      5.150984
  O      -4.418801      4.683235      4.125447
  C      -4.758304      5.823717      3.507075
  O      -4.208906      6.900582      3.678558
  C      -5.942087      5.639255      2.591967
  N      -6.939927      4.912248      3.065792
  C      -8.046872      4.808960      2.282483
  N      -8.240756      5.353990      1.097855
  C      -7.205944      6.084546      0.586336
  C      -7.334803      6.648659     -0.706348
  C      -6.288803      7.360632     -1.254350
  C      -5.082649      7.540440     -0.535532
  C      -4.930692      7.011239      0.729140
  C      -5.988889      6.273800      1.316176
  C      -0.474991     -1.325348      3.713045
  C      -1.316906     -1.016499      2.429220
  O      -2.069131      0.192131      2.440395
  C      -3.072926      0.268926      3.443886
  O      -3.174979     -0.751630      4.293354
  C      -4.299175      0.961705      3.016032
  N      -5.401200      0.667101      3.718066
  C      -6.580930      1.111858      3.240514
  N      -6.807315      1.754076      2.106162
  C      -5.689958      2.159103      1.428416
  C      -5.849816      2.921494      0.245110
  C      -4.750061      3.452561     -0.397084
  C      -3.452542      3.240052      0.117378
  C      -3.261414      2.447945      1.234515
  C      -4.367902      1.860351      1.896241
  C      -4.152200     -0.811472      7.049839
  C      -5.246570     -0.232163      7.938295
  O      -5.626999      1.098868      7.502988
  C      -6.865509      1.247936      6.995850
  O      -7.654120      0.334656      6.817459
  C      -7.181199      2.707587      6.729743
  N      -6.301059      3.589625      7.185699
  C      -6.600951      4.902582      7.041591
  N      -7.692271      5.421606      6.515954
  C      -8.601343      4.535702      6.020575
  C      -9.781771      5.049050      5.428592
  C     -10.717605      4.189883      4.897757
  C     -10.505872      2.791161      4.937792
  C      -9.373985      2.258453      5.518492
  C      -8.391412      3.114264      6.084217
  H      -2.821968      3.654757      6.819575
  H      -4.048603      2.901233      5.812365
  H      -2.504355      5.283921      4.700502
  H      -3.786373      5.527176      5.908601
  H      -8.856163      4.200855      2.692091
  H      -8.270531      6.489990     -1.243810
  H      -6.386217      7.789292     -2.253313
  H      -4.266032      8.104140     -0.989153
  H      -4.005472      7.154756      1.285231
  H      -0.861493     -2.260257      4.151288
  H       0.567198     -1.515813      3.407390
  H      -1.985003     -1.869998      2.238313
  H      -0.648863     -0.892290      1.566916
  H      -7.457087      0.868904      3.849767
  H      -6.864293      3.104660     -0.110064
  H      -4.885833      4.064009     -1.291320
  H      -2.593562      3.698567     -0.375449
  H      -2.259318      2.272911      1.618613
  H      -4.542604     -0.932892      6.031725
  H      -3.925200     -1.822449      7.448005
  H      -6.125506     -0.889501      7.917922
  H      -4.914476     -0.101569      8.978005
  H      -5.852030      5.603908      7.422693
  H      -9.905241      6.131984      5.398557
  H     -11.622020      4.585407      4.432537
  H     -11.249912      2.123533      4.500697
  H      -9.224466      1.182928      5.557721
95
Coordinates from ORCA-job orca E -6596.434513966139
  N      -2.106320      2.680263      5.061797
  Mo     -2.088113      0.646821      5.331166
  N      -2.949502     -0.005850      6.977377
  C      -2.195084      0.065232      8.226035
  C      -1.283932      1.278735      8.199675
  N      -0.571143      1.363792      6.894820
  C      -0.143207      2.759253      6.571559
  C      -0.737974      3.156733      5.208717
  C       0.543243      0.384285      6.816483
  C       0.806912      0.033192      5.362941
  N      -0.474572     -0.259182      4.718532
  H      -0.124479      2.727837      4.400087
  H      -0.670229      4.254292      5.088379
  H       0.955518      2.831211      6.573729
  H      -0.517498      3.424671      7.361259
  H       1.477315     -0.842044      5.326761
  H       1.333112      0.860276      4.846501
  H       0.220993     -0.526346      7.340277
  H       1.441783      0.778628      7.321725
  H      -2.866233      0.171692      9.096080
  H      -1.624564     -0.870957      8.394063
  H      -1.906459      2.179024      8.281842
  H      -0.565838      1.269886      9.039181
  C      -3.112545      3.465855      5.761177
  C      -3.404178      4.829639      5.152058
  O      -4.423382      4.684987      4.124712
  C      -4.759144      5.823536      3.501422
  O      -4.209655      6.900939      3.668182
  C      -5.940119      5.634742      2.582509
  N      -6.934232      4.900764      3.053853
  C      -8.039475      4.790056      2.268207
  N      -8.233353      5.332753      1.082440
  C      -7.202109      6.071585      0.573779
  C      -7.332143      6.635452     -0.718916
  C      -6.291498      7.358813     -1.263109
  C      -5.089256      7.549538     -0.540129
  C      -4.935670      7.018807      0.724006
  C      -5.988536      6.270021      1.306922
  C      -0.462969     -1.305643      3.705038
  C      -1.303685     -0.990183      2.422493
  O      -2.066552      0.211643      2.445319
  C      -3.073296      0.271219      3.447423
  O      -3.164723     -0.755862      4.289159
  C      -4.306558      0.953202      3.021710
  N      -5.406203      0.642691      3.720933
  C      -6.590219      1.077841      3.244183
  N      -6.821952      1.724785      2.113374
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  C      -5.874903      2.909232      0.258493
  C      -4.779532      3.451973     -0.381567
  C      -3.479736      3.248231      0.131558
  C      -3.281371      2.453766      1.245774
  C      -4.383140      1.855061      1.905471
  C      -4.155007     -0.823950      7.041202
  C      -5.249718     -0.245298      7.929660
  O      -5.622504      1.089157      7.498940
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  O      -7.660978      0.341759      6.829244
  C      -7.165222      2.709629      6.727054
  N      -6.274930      3.586028      7.174701
  C      -6.562169      4.901000      7.024393
  N      -7.651279      5.428331      6.501367
  C      -8.570533      4.548350      6.013693
  C      -9.748645      5.069474      5.423603
  C     -10.693623      4.216423      4.898600
  C     -10.493345      2.816087      4.942608
  C      -9.364253      2.275684      5.522159
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  H      -2.828695      3.655690      6.820077
  H      -4.054571      2.900075      5.813122
  H      -2.508912      5.282786      4.702952
  H      -3.793118      5.526154      5.909384
  H      -8.846044      4.177782      2.677050
  H      -8.264869      6.468665     -1.259439
  H      -6.390220      7.787763     -2.261973
  H      -4.277271      8.123140     -0.990064
  H      -4.013105      7.169412      1.282605
  H      -0.846746     -2.245082      4.135948
  H       0.580652     -1.489697      3.400215
  H      -1.964020     -1.847242      2.220963
  H      -0.634477     -0.850312      1.563434
  H      -7.464818      0.818778      3.849282
  H      -6.891714      3.085214     -0.094727
  H      -4.920269      4.065234     -1.273969
  H      -2.624773      3.716382     -0.359546
  H      -2.277650      2.286028      1.629989
  H      -4.544402     -0.938235      6.021842
  H      -3.930998     -1.837499      7.434563
  H      -6.131088     -0.899442      7.902100
  H      -4.922053     -0.121970      8.971733
  H      -5.804205      5.596559      7.398733
  H      -9.862690      6.153502      5.389725
  H     -11.596071      4.618131      4.434549
  H     -11.244040      2.152967      4.509676
  H      -9.223891      1.198934      5.564051
95
Coordinates from ORCA-job orca E -6596.434552346692
  N      -2.094171      2.673276      5.064638
  Mo     -2.082113      0.641014      5.340780
  N      -2.946866     -0.008666      6.984719
  C      -2.199252      0.064260      8.237893
  C      -1.285908      1.276806      8.212239
  N      -0.570288      1.358227      6.908809
  C      -0.138917      2.752309      6.584380
  C      -0.724608      3.145655      5.217164
  C       0.542047      0.376234      6.834398
  C       0.812115      0.023734      5.382011
  N      -0.466526     -0.262181      4.729192
  H      -0.108216      2.709977      4.414501
  H      -0.651036      4.242161      5.091362
  H       0.959715      2.823734      6.592914
  H      -0.518517      3.420337      7.369291
  H       1.478506     -0.854738      5.350656
  H       1.345880      0.847625      4.868012
  H       0.215241     -0.533809      7.356413
  H       1.439501      0.768385      7.343167
  H      -2.875258      0.173701      9.103575
  H      -1.631679     -0.872531      8.410785
  H      -1.907296      2.178046      8.291682
  H      -0.569349      1.268644      9.052910
  C      -3.100336      3.470290      5.751039
  C      -3.377416      4.831888      5.130672
  O      -4.402808      4.689983      4.109692
  C      -4.719433      5.821996      3.465454
  O      -4.147694      6.891136      3.609698
  C      -5.909362      5.638588      2.556822
  N      -6.894618      4.893557      3.029778
  C      -8.007971      4.785797      2.256326
  N      -8.220745      5.344701      1.081532
  C      -7.201043      6.097979      0.571265
  C      -7.354174      6.682621     -0.709467
  C      -6.326661      7.421639     -1.257218
  C      -5.114937      7.606819     -0.549328
  C      -4.938694      7.055607      0.703076
  C      -5.977921      6.291361      1.290398
  C      -0.450372     -1.297910      3.704742
  C      -1.290475     -0.969781      2.424526
  O      -2.058017      0.229523      2.461137
  C      -3.071342      0.269204      3.458287
  O      -3.148173     -0.764607      4.293439
  C      -4.314293      0.934676      3.035259
  N      -5.407258      0.607480      3.737875
  C      -6.598366      1.029996      3.268007
  N      -6.842754      1.677768      2.140361
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  C      -5.918608      2.873463      0.280818
  C      -4.832564      3.429281     -0.363755
  C      -3.528506      3.242312      0.144310
  C      -3.315280      2.450559      1.257554
  C      -4.406859      1.837438      1.921383
  C      -4.153093     -0.826732      7.043785
  C      -5.253468     -0.249811      7.926577
  O      -5.625073      1.083133      7.490945
  C      -6.868944      1.245067      7.001174
  O      -7.672082      0.340929      6.841539
  C      -7.168983      2.706353      6.728252
  N      -6.280800      3.581834      7.182102
  C      -6.563835      4.896816      7.026241
  N      -7.644943      5.425121      6.488293
  C      -8.562071      4.546413      5.994977
  C      -9.731853      5.068757      5.389768
  C     -10.675568      4.216548      4.861473
  C     -10.482131      2.815787      4.916934
  C      -9.360550      2.274325      5.509656
  C      -8.370683      3.123104      6.073309
  H      -2.823446      3.663292      6.811044
  H      -4.046404      2.911105      5.797964
  H      -2.478984      5.269789      4.673134
  H      -3.755453      5.540482      5.882507
  H      -8.804508      4.160741      2.665596
  H      -8.293992      6.518887     -1.238257
  H      -6.443419      7.866882     -2.246853
  H      -4.313107      8.192726     -1.001408
  H      -4.008592      7.201889      1.249841
  H      -0.830699     -2.243575      4.125126
  H       0.594381     -1.474110      3.399043
  H      -1.947496     -1.826424      2.211088
  H      -0.620399     -0.816535      1.568676
  H      -7.466734      0.755049      3.874887
  H      -6.938905      3.035944     -0.068222
  H      -4.984031      4.040315     -1.255790
  H      -2.681706      3.721242     -0.350305
  H      -2.308368      2.296370      1.638573
  H      -4.539100     -0.938726      6.022815
  H      -3.929798     -1.840690      7.436130
  H      -6.133197     -0.905805      7.892689
  H      -4.934509     -0.125935      8.971254
  H      -5.808943      5.591595      7.407753
  H      -9.840707      6.152954      5.348241
  H     -11.571641      4.619149      4.386243
  H     -11.232001      2.152873      4.482513
  H      -9.225796      1.197277      5.559743
95
Coordinates from ORCA-job orca E -6596.434595403533
  N      -2.088904      2.678141      5.075636
  Mo     -2.081666      0.644225      5.338957
  N      -2.947409     -0.023051      6.975956
  C      -2.210651      0.045905      8.235328
  C      -1.301530      1.262518      8.221464
  N      -0.578935      1.352688      6.923025
  C      -0.147409      2.748666      6.609815
  C      -0.719976      3.149223      5.239563
  C       0.534063      0.371971      6.848156
  C       0.816588      0.031354      5.395788
  N      -0.456921     -0.245056      4.730715
  H      -0.097295      2.718357      4.439211
  H      -0.644296      4.246314      5.120882
  H       0.950762      2.824703      6.631870
  H      -0.539545      3.411469      7.392853
  H       1.482089     -0.847608      5.361222
  H       1.353745      0.859233      4.891931
  H       0.202645     -0.542604      7.359145
  H       1.427595      0.759176      7.367476
  H      -2.892884      0.148704      9.096993
  H      -1.640968     -0.889620      8.407255
  H      -1.926665      2.161085      8.302706
  H      -0.590590      1.252016      9.066955
  C      -3.090875      3.485467      5.754163
  C      -3.363381      4.841780      5.119679
  O      -4.390391      4.694555      4.100955
  C      -4.706904      5.826542      3.456673
  O      -4.130013      6.893560      3.595319
  C      -5.905574      5.648441      2.558961
  N      -6.898855      4.924531      3.048675
  C      -8.018539      4.825598      2.283814
  N      -8.229788      5.369142      1.101558
  C      -7.200383      6.094797      0.572606
  C      -7.347953      6.655058     -0.719362
  C      -6.309288      7.363322     -1.285894
  C      -5.091564      7.541334     -0.586548
  C      -4.920819      7.014493      0.676738
  C      -5.971291      6.280811      1.282840
  C      -0.436343     -1.266010      3.691308
  C      -1.263175     -0.915245      2.408967
  O      -2.048368      0.272697      2.462739
  C      -3.068314      0.285823      3.453846
  O      -3.133436     -0.759378      4.276118
  C      -4.320543      0.934703      3.032065
  N      -5.407846      0.587353      3.734552
  C      -6.605608      0.996652      3.270537
  N      -6.861831      1.648970      2.147986
  C      -5.763797      2.097120      1.466206
  C      -5.958706      2.859841      0.287742
  C      -4.881055      3.428367     -0.359908
  C      -3.573335      3.256948      0.143430
  C      -3.346361      2.467256      1.255577
  C      -4.428493      1.840172      1.921840
  C      -4.154723     -0.839852      7.023293
  C      -5.258684     -0.268253      7.905123
  O      -5.624265      1.068360      7.477931
  C      -6.869592      1.238932      6.995671
  O      -7.679231      0.340806      6.835394
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  N      -6.276918      3.572030      7.202959
  C      -6.556754      4.889155      7.061650
  N      -7.635562      5.424579      6.526292
  C      -8.550844      4.553636      6.016577
  C      -9.719461      5.083716      5.415604
  C     -10.659486      4.238528      4.870232
  C     -10.464248      2.837182      4.903166
  C      -9.344865      2.288117      5.492611
  C      -8.359590      3.129545      6.074636
  H      -2.809691      3.689976      6.810991
  H      -4.039653      2.931508      5.809312
  H      -2.463184      5.270541      4.656212
  H      -3.737429      5.559460      5.864892
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  H      -8.292020      6.496934     -1.242149
  H      -6.421818      7.788975     -2.284509
  H      -4.281019      8.102596     -1.053802
  H      -3.986063      7.154772      1.217210
  H      -0.824437     -2.214801      4.097091
  H       0.610418     -1.442045      3.392046
  H      -1.905238     -1.775456      2.165127
  H      -0.584276     -0.732598      1.566052
  H      -7.466994      0.708108      3.881364
  H      -6.982077      3.011910     -0.056536
  H      -5.041301      4.037709     -1.251617
  H      -2.734746      3.747041     -0.354095
  H      -2.336558      2.325419      1.632615
  H      -4.537800     -0.943071      6.000152
  H      -3.935256     -1.856644      7.410159
  H      -6.138775     -0.923101      7.860029
  H      -4.946049     -0.155672      8.953092
  H      -5.802512      5.578567      7.453978
  H      -9.829843      6.168219      5.390673
  H     -11.554386      4.647425      4.398222
  H     -11.210569      2.180175      4.454103
  H      -9.209689      1.210565      5.527422
95
Coordinates from ORCA-job orca E -6596.434642401340
  N      -2.092356      2.672496      5.080360
  Mo     -2.078340      0.639161      5.340350
  N      -2.949654     -0.032706      6.972181
  C      -2.219442      0.036183      8.235354
  C      -1.313686      1.255263      8.228198
  N      -0.585800      1.351072      6.933345
  C      -0.158916      2.749451      6.624105
  C      -0.726120      3.149345      5.251700
  C       0.531164      0.374595      6.860978
  C       0.822167      0.036904      5.409476
  N      -0.446916     -0.241089      4.737146
  H      -0.097344      2.722072      4.454176
  H      -0.654600      4.246926      5.134997
  H       0.938833      2.829887      6.652220
  H      -0.557944      3.409471      7.406040
  H       1.489283     -0.840993      5.377232
  H       1.360882      0.866780      4.910314
  H       0.201043     -0.541866      7.369521
  H       1.420989      0.764251      7.384959
  H      -2.905964      0.135692      9.093946
  H      -1.647862     -0.898084      8.408387
  H      -1.941454      2.152134      8.308828
  H      -0.606363      1.244752      9.076792
  C      -3.102794      3.476663      5.750758
  C      -3.373252      4.832083      5.113450
  O      -4.399070      4.682181      4.094237
  C      -4.711919      5.812008      3.444718
  O      -4.131765      6.877855      3.580282
  C      -5.909702      5.632600      2.545950
  N      -6.898953      4.898869      3.029041
  C      -8.017846      4.799454      2.263516
  N      -8.233353      5.353792      1.086564
  C      -7.208135      6.089554      0.564049
  C      -7.359797      6.661288     -0.722745
  C      -6.324296      7.377385     -1.284793
  C      -5.106035      7.553191     -0.585670
  C      -4.931914      7.017327      0.673215
  C      -5.979175      6.275422      1.275245
  C      -0.416505     -1.251211      3.687230
  C      -1.237753     -0.890165      2.403986
  O      -2.032800      0.291143      2.466901
  C      -3.059129      0.283326      3.452410
  O      -3.112626     -0.768590      4.267964
  C      -4.317872      0.919246      3.031904
  N      -5.401816      0.556538      3.732104
  C      -6.603920      0.953725      3.268532
  N      -6.867152      1.608583      2.149020
  C      -5.773799      2.071605      1.469400
  C      -5.976707      2.836213      0.293548
  C      -4.905534      3.418955     -0.352124
  C      -3.596218      3.260936      0.151434
  C      -3.360856      2.470272      1.261240
  C      -4.435886      1.827992      1.924831
  C      -4.156443     -0.850800      7.011952
  C      -5.264294     -0.279883      7.889193
  O      -5.622058      1.060171      7.465225
  C      -6.871575      1.244080      6.998638
  O      -7.693694      0.355537      6.849041
  C      -7.151151      2.711754      6.735959
  N      -6.256429      3.570914      7.206764
  C      -6.522249      4.890968      7.062992
  N      -7.593299      5.437153      6.522613
  C      -8.518142      4.575045      6.014866
  C      -9.680282      5.116664      5.411642
  C     -10.631349      4.280460      4.871502
  C     -10.453682      2.876881      4.911402
  C      -9.340063      2.316981      5.501657
  C      -8.343751      3.148997      6.078410
  H      -2.832548      3.679954      6.810669
  H      -4.050526      2.920108      5.796542
  H      -2.472754      5.260781      4.650757
  H      -3.748190      5.551324      5.857096
  H      -8.817825      4.183912      2.680492
  H      -8.304109      6.504166     -1.245482
  H      -6.439713      7.811154     -2.279646
  H      -4.297319      8.119863     -1.049729
  H      -3.997250      7.157186      1.213915
  H      -0.802742     -2.205828      4.080721
  H       0.632699     -1.419511      3.391811
  H      -1.870695     -1.752638      2.144409
  H      -0.554730     -0.691286      1.568025
  H      -7.462314      0.653656      3.878208
  H      -7.001404      2.977978     -0.051050
  H      -5.072420      4.029781     -1.241657
  H      -2.762961      3.762114     -0.344146
  H      -2.349611      2.339190      1.638320
  H      -4.533974     -0.952537      5.986570
  H      -3.939010     -1.868392      7.397953
  H      -6.146236     -0.931540      7.837236
  H      -4.956732     -0.172585      8.939321
  H      -5.762149      5.573091      7.456801
  H      -9.777570      6.202347      5.381992
  H     -11.521616      4.698174      4.398334
  H     -11.208779      2.226947      4.466659
  H      -9.218580      1.238038      5.542259
95
Coordinates from ORCA-job orca E -6596.434699024781
  N      -2.097314      2.663148      5.088704
  Mo     -2.073833      0.630705      5.343189
  N      -2.952511     -0.051726      6.966337
  C      -2.234077      0.017260      8.235803
  C      -1.335754      1.241187      8.240793
  N      -0.598412      1.347304      6.952458
  C      -0.179202      2.749325      6.650188
  C      -0.734895      3.147508      5.272716
  C       0.525074      0.377674      6.884228
  C       0.831139      0.047251      5.433668
  N      -0.430070     -0.231278      4.748147
  H      -0.095786      2.725522      4.480614
  H      -0.669577      4.245787      5.158923
  H       0.917646      2.837483      6.691424
  H      -0.591981      3.404727      7.428887
  H       1.500471     -0.829199      5.404097
  H       1.373289      0.881140      4.944720
  H       0.196403     -0.542506      7.386972
  H       1.408167      0.770299      7.417484
  H      -2.928430      0.109788      9.088811
  H      -1.657930     -0.914023      8.410639
  H      -1.969190      2.134291      8.319870
  H      -0.635281      1.231230      9.095183
  C      -3.119054      3.466561      5.743259
  C      -3.387298      4.819801      5.099043
  O      -4.414253      4.664715      4.082080
  C      -4.724168      5.791489      3.425930
  O      -4.140339      6.856265      3.556318
  C      -5.920500      5.609058      2.525686
  N      -6.902489      4.859821      2.999825
  C      -8.020431      4.757670      2.233992
  N      -8.243189      5.326417      1.064626
  C      -7.225114      6.077488      0.550235
  C      -7.383678      6.664308     -0.729540
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  C      -5.135365      7.569148     -0.586780
  C      -4.955244      7.021177      0.665897
  C      -5.996288      6.265295      1.262154
  C      -0.386251     -1.223035      3.681046
  C      -1.193154     -0.840262      2.395381
  O      -2.011664      0.324580      2.476024
  C      -3.047267      0.279378      3.452168
  O      -3.080111     -0.783659      4.255359
  C      -4.317211      0.891572      3.033257
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  C      -4.158528     -0.871598      6.991236
  C      -5.275446     -0.302810      7.858289
  O      -5.616788      1.044185      7.441796
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  O      -7.715318      0.382670      6.867931
  C      -7.127518      2.726778      6.745813
  N      -6.223509      3.569185      7.229421
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  N      -7.523851      5.459763      6.538190
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  C      -9.608129      5.176171      5.412053
  C     -10.570160      4.356739      4.865334
  C     -10.415463      2.950273      4.902067
  C      -9.313573      2.370901      5.495866
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  H      -2.863463      3.671089      6.806536
  H      -4.065313      2.907230      5.778773
  H      -2.487404      5.247151      4.634502
  H      -3.761419      5.542790      5.839685
  H      -8.812666      4.126971      2.642676
  H      -8.328162      6.506869     -1.251989
  H      -6.474596      7.837858     -2.275033
  H      -4.330714      8.145260     -1.046503
  H      -4.021158      7.162885      1.206873
  H      -0.775535     -2.184950      4.052853
  H       0.666309     -1.384702      3.393699
  H      -1.803884     -1.707355      2.099727
  H      -0.500472     -0.604105      1.577055
  H      -7.457400      0.560870      3.874874
  H      -7.038208      2.917857     -0.038199
  H      -5.129519      4.007981     -1.226087
  H      -2.814838      3.778205     -0.330358
  H      -2.375447      2.356202      1.646828
  H      -4.524361     -0.970926      5.961274
  H      -3.945075     -1.890391      7.376289
  H      -6.161286     -0.947339      7.789309
  H      -4.980680     -0.207973      8.913545
  H      -5.701835      5.562699      7.494233
  H      -9.687865      6.263388      5.384801
  H     -11.450969      4.790160      4.388498
  H     -11.178365      2.314021      4.450834
  H      -9.209532      1.290087      5.533965
95
Coordinates from ORCA-job orca E -6596.434762530706
  N      -2.102447      2.656337      5.097776
  Mo     -2.071045      0.624339      5.344515
  N      -2.955850     -0.069187      6.960047
  C      -2.247699     -0.001689      8.234471
  C      -1.356338      1.226879      8.251517
  N      -0.610418      1.343960      6.969359
  C      -0.198543      2.749314      6.674942
  C      -0.744131      3.147873      5.293728
  C       0.519159      0.380805      6.903659
  C       0.837937      0.057530      5.453746
  N      -0.416169     -0.221267      4.757019
  H      -0.095673      2.732705      4.505745
  H      -0.685743      4.247043      5.184780
  H       0.897317      2.844400      6.728213
  H      -0.623389      3.399611      7.451431
  H       1.509297     -0.817539      5.425864
  H       1.382703      0.895523      4.974588
  H       0.192789     -0.542775      7.401683
  H       1.396454      0.776148      7.444581
  H      -2.948483      0.083102      9.083115
  H      -1.666698     -0.930067      8.409675
  H      -1.994811      2.116517      8.330133
  H      -0.662439      1.216133      9.111349
  C      -3.134761      3.458349      5.736765
  C      -3.400610      4.810175      5.086831
  O      -4.429009      4.651511      4.071967
  C      -4.739435      5.776502      3.412109
  O      -4.155743      6.841747      3.540763
  C      -5.932730      5.589594      2.508860
  N      -6.909334      4.828236      2.974913
  C      -8.024614      4.721764      2.206656
  N      -8.251507      5.300307      1.042341
  C      -7.238555      6.062599      0.535048
  C      -7.400270      6.658483     -0.740687
  C      -6.374152      7.395515     -1.291754
  C      -5.155877      7.572229     -0.591991
  C      -4.973457      7.018032      0.657472
  C      -6.011004      6.253301      1.249264
  C      -0.362219     -1.195015      3.674090
  C      -1.150576     -0.786181      2.385649
  O      -1.994703      0.359753      2.484059
  C      -3.038107      0.277950      3.450317
  O      -3.050970     -0.795599      4.240934
  C      -4.317369      0.870798      3.035485
  N      -5.387355      0.464504      3.734032
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  C      -6.048723      2.754490      0.319138
  C      -5.001256      3.375232     -0.329077
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  C      -3.419429      2.468742      1.272619
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  C      -4.159712     -0.892247      6.969551
  C      -5.286765     -0.327944      7.826047
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  N      -6.198566      3.565150      7.267489
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  N      -7.462477      5.478308      6.567631
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  C      -9.536482      5.229621      5.414125
  C     -10.503563      4.426024      4.852806
  C     -10.367668      3.017322      4.881759
  C      -9.279642      2.419894      5.483286
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  H      -2.893854      3.662960      6.803341
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  H      -4.353229      8.153668     -1.048610
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  H      -0.760881     -2.161211      4.023843
  H       0.692816     -1.356851      3.395863
  H      -1.735595     -1.655986      2.048105
  H      -0.446618     -0.508606      1.590016
  H      -7.450390      0.494085      3.887313
  H      -7.079029      2.866039     -0.019999
  H      -5.192468      3.985691     -1.213934
  H      -2.870403      3.788282     -0.327653
  H      -2.402536      2.370454      1.644980
  H      -4.512898     -0.990828      5.935058
  H      -3.948916     -1.911604      7.354740
  H      -6.175964     -0.965305      7.738232
  H      -5.005358     -0.247073      8.886439
  H      -5.655553      5.550189      7.554546
  H      -9.601713      6.317925      5.392143
  H     -11.373264      4.873930      4.368979
  H     -11.133340      2.394412      4.416796
  H      -9.189249      1.337591      5.514852
95
Coordinates from ORCA-job orca E -6596.434790921116
  N      -2.104706      2.657600      5.106934
  Mo     -2.068571      0.624720      5.336255
  N      -2.967366     -0.090213      6.936081
  C      -2.278018     -0.031122      8.219719
  C      -1.396754      1.204031      8.261321
  N      -0.634050      1.339777      6.991219
  C      -0.228762      2.749784      6.715066
  C      -0.752650      3.155506      5.327642
  C       0.503008      0.384562      6.930647
  C       0.844379      0.075891      5.482168
  N      -0.397535     -0.200439      4.765449
  H      -0.088553      2.752029      4.546809
  H      -0.701455      4.256077      5.230013
  H       0.865145      2.853207      6.791033
  H      -0.673618      3.390628      7.488128
  H       1.518855     -0.796950      5.456038
  H       1.393474      0.920755      5.020299
  H       0.176684     -0.545048      7.417302
  H       1.370531      0.780503      7.486743
  H      -2.990570      0.039297      9.060089
  H      -1.691069     -0.956131      8.393620
  H      -2.042720      2.088310      8.339821
  H      -0.715708      1.188956      9.131396
  C      -3.150513      3.457453      5.724120
  C      -3.415829      4.806023      5.064687
  O      -4.442377      4.639796      4.048847
  C      -4.755683      5.762154      3.383990
  O      -4.176185      6.829810      3.511199
  C      -5.947026      5.568703      2.479864
  N      -6.924083      4.809262      2.948572
  C      -8.038022      4.698108      2.179916
  N      -8.264544      5.271900      1.012976
  C      -7.250184      6.028680      0.501178
  C      -7.409408      6.615048     -0.779572
  C      -6.380569      7.343705     -1.336197
  C      -5.161780      7.522356     -0.637444
  C      -4.982107      6.978957      0.617046
  C      -6.022354      6.221998      1.214594
  C      -0.331620     -1.155193      3.667266
  C      -1.082098     -0.707717      2.370655
  O      -1.958859      0.413287      2.485145
  C      -3.016558      0.290516      3.431040
  O      -3.014779     -0.795923      4.204000
  C      -4.300971      0.866152      3.012088
  N      -5.367459      0.447401      3.709217
  C      -6.587050      0.800016      3.255290
  N      -6.882101      1.452038      2.142989
  C      -5.811134      1.962309      1.460728
  C      -6.052494      2.717411      0.287115
  C      -5.013244      3.348651     -0.363864
  C      -3.695806      3.250754      0.135972
  C      -3.421412      2.471055      1.244089
  C      -4.462489      1.777362      1.911009
  C      -4.167973     -0.917237      6.917762
  C      -5.307274     -0.369975      7.768762
  O      -5.619798      0.994663      7.387895
  C      -6.892908      1.263819      7.043895
  O      -7.784420      0.435145      6.965942
  C      -7.100081      2.749159      6.822553
  N      -6.184156      3.551029      7.351625
  C      -6.390451      4.886120      7.242316
  N      -7.417949      5.495804      6.683875
  C      -8.366637      4.689989      6.127718
  C      -9.491775      5.298097      5.518591
  C     -10.466063      4.517955      4.937004
  C     -10.344701      3.107485      4.930916
  C      -9.264801      2.484449      5.520713
  C      -8.253609      3.256820      6.149961
  H      -2.927544      3.665499      6.793807
  H      -4.092639      2.890962      5.736884
  H      -2.515863      5.230670      4.598001
  H      -3.789724      5.536350      5.798029
  H      -8.824060      4.055796      2.582291
  H      -8.353671      6.455550     -1.301826
  H      -6.500698      7.786205     -2.326755
  H      -4.356782      8.096455     -1.099064
  H      -4.049563      7.125457      1.159046
  H      -0.754644     -2.120469      3.989267
  H       0.726205     -1.329749      3.407774
  H      -1.630723     -1.576012      1.972719
  H      -0.357700     -0.376966      1.614387
  H      -7.430740      0.459817      3.864836
  H      -7.083894      2.814584     -0.053326
  H      -5.211787      3.951679     -1.252118
  H      -2.887820      3.789705     -0.361914
  H      -2.403558      2.388723      1.617363
  H      -4.506268     -1.004975      5.877264
  H      -3.959116     -1.940470      7.293787
  H      -6.199084     -0.998899      7.651966
  H      -5.041077     -0.318264      8.835307
  H      -5.616191      5.522441      7.682646
  H      -9.545447      6.387195      5.521009
  H     -11.329753      4.986344      4.461935
  H     -11.114629      2.504829      4.446750
  H      -9.184370      1.400726      5.525136
95
Coordinates from ORCA-job orca E -6596.434885252394
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  Mo     -2.069864      0.627168      5.337796
  N      -2.969744     -0.092265      6.936641
  C      -2.276771     -0.041677      8.217225
  C      -1.396512      1.193471      8.265858
  N      -0.634485      1.338477      6.995721
  C      -0.232479      2.750117      6.726420
  C      -0.758816      3.160552      5.341136
  C       0.505527      0.385821      6.927768
  C       0.841707      0.080340      5.475936
  N      -0.400939     -0.199288      4.762984
  H      -0.093500      2.763562      4.558146
  H      -0.714672      4.262008      5.249902
  H       0.861673      2.852848      6.801606
  H      -0.674852      3.387172      7.504054
  H       1.517411     -0.791722      5.447808
  H       1.390295      0.927023      5.016771
  H       0.185568     -0.544727      7.416893
  H       1.374495      0.783987      7.480038
  H      -2.987354      0.021366      9.060147
  H      -1.686769     -0.966359      8.384138
  H      -2.042338      2.077271      8.349908
  H      -0.715040      1.172396      9.135450
  C      -3.166649      3.446890      5.729170
  C      -3.437984      4.799583      5.078094
  O      -4.469225      4.638245      4.065588
  C      -4.778276      5.759926      3.394389
  O      -4.194786      6.825693      3.517478
  C      -5.968121      5.566937      2.488093
  N      -6.952584      4.820116      2.960955
  C      -8.067305      4.711953      2.192942
  N      -8.289599      5.284038      1.024493
  C      -7.268945      6.029630      0.508330
  C      -7.426971      6.616187     -0.772847
  C      -6.393881      7.335819     -1.333617
  C      -5.171409      7.505168     -0.638651
  C      -4.992315      6.960662      0.615817
  C      -6.036940      6.213166      1.217758
  C      -0.347659     -1.153595      3.665953
  C      -1.072117     -0.678809      2.365601
  O      -1.961055      0.432740      2.490096
  C      -3.020009      0.299666      3.431341
  O      -3.013883     -0.790724      4.196940
  C      -4.301737      0.886036      3.024812
  N      -5.363215      0.490477      3.742833
  C      -6.584386      0.856541      3.305675
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  C      -5.038584      3.335551     -0.372827
  C      -3.715077      3.234222      0.111567
  C      -3.431998      2.464812      1.224416
  C      -4.468097      1.787327      1.915460
  C      -4.165024     -0.926402      6.908641
  C      -5.312615     -0.392767      7.756317
  O      -5.622585      0.976706      7.388229
  C      -6.906558      1.266916      7.111537
  O      -7.816371      0.455033      7.081488
  C      -7.094518      2.749653      6.866917
  N      -6.188023      3.551621      7.413186
  C      -6.380613      4.886757      7.275279
  N      -7.382247      5.495862      6.670654
  C      -8.320109      4.687944      6.097963
  C      -9.417697      5.293666      5.438773
  C     -10.379241      4.509824      4.840766
  C     -10.269223      3.098486      4.864102
  C      -9.214454      2.478226      5.500150
  C      -8.220719      3.254945      6.150703
  H      -2.958979      3.643787      6.803735
  H      -4.103343      2.871566      5.726073
  H      -2.540911      5.228445      4.609964
  H      -3.808900      5.525957      5.816381
  H      -8.858321      4.077627      2.598352
  H      -8.375058      6.464854     -1.290649
  H      -6.512841      7.779015     -2.324039
  H      -4.363277      8.072252     -1.103507
  H      -4.057051      7.100685      1.154678
  H      -0.801645     -2.107646      3.978307
  H       0.705982     -1.358452      3.411870
  H      -1.604558     -1.540547      1.933219
  H      -0.334917     -0.320815      1.633987
  H      -7.424711      0.541532      3.932901
  H      -7.107201      2.817284     -0.028889
  H      -5.247205      3.929380     -1.264805
  H      -2.909074      3.760866     -0.402378
  H      -2.409437      2.379684      1.584506
  H      -4.493531     -1.016447      5.865348
  H      -3.950943     -1.948875      7.284508
  H      -6.206028     -1.016343      7.624015
  H      -5.053401     -0.356008      8.825554
  H      -5.615259      5.523771      7.730030
  H      -9.462082      6.382941      5.417221
  H     -11.222899      4.975496      4.328525
  H     -11.027665      2.494039      4.364145
  H      -9.139397      1.393896      5.523271
95
Coordinates from ORCA-job orca E -6596.432929389841
  N      -2.116306      2.691279      5.145432
  Mo     -2.084757      0.654584      5.334771
  N      -2.955809     -0.096444      6.935106
  C      -2.246575     -0.067239      8.208717
  C      -1.363650      1.167176      8.262696
  N      -0.622927      1.330261      6.982108
  C      -0.221902      2.747075      6.735838
  C      -0.764070      3.186382      5.365975
  C       0.513251      0.377082      6.878135
  C       0.826890      0.098920      5.416464
  N      -0.427974     -0.166282      4.719182
  H      -0.107917      2.802449      4.568690
  H      -0.715968      4.288986      5.293204
  H       0.872728      2.850919      6.798950
  H      -0.656753      3.368728      7.529830
  H       1.503755     -0.770695      5.360172
  H       1.364462      0.953754      4.959890
  H       0.197140     -0.563018      7.351122
  H       1.391819      0.762028      7.424244
  H      -2.945628     -0.015867      9.061788
  H      -1.657394     -0.995742      8.352796
  H      -2.007842      2.049276      8.372498
  H      -0.667712      1.132528      9.120188
  C      -3.166880      3.475514      5.771287
  C      -3.439041      4.822546      5.112411
  O      -4.445710      4.646934      4.077474
  C      -4.750612      5.761823      3.395223
  O      -4.180849      6.833849      3.522015
  C      -5.911506      5.550055      2.456369
  N      -6.912708      4.817796      2.916839
  C      -7.999491      4.690028      2.111462
  N      -8.176002      5.218673      0.916417
  C      -7.136744      5.948075      0.415769
  C      -7.243781      6.488321     -0.889187
  C      -6.191808      7.195765     -1.430209
  C      -5.000389      7.394573     -0.691667
  C      -4.870300      6.890784      0.585467
  C      -5.935556      6.158251      1.166909
  C      -0.400617     -1.107280      3.609735
  C      -1.141338     -0.607146      2.326837
  O      -2.023834      0.506468      2.483032
  C      -3.066244      0.364553      3.438702
  O      -3.053434     -0.738458      4.184413
  C      -4.356728      0.958355      3.066533
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  C      -6.203631      2.842900      0.427613
  C      -5.186267      3.468093     -0.263886
  C      -3.850729      3.355711      0.179757
  C      -3.536379      2.566816      1.271039
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  C      -4.152621     -0.928849      6.915978
  C      -5.288485     -0.402167      7.782868
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  N      -6.204679      3.530572      7.414065
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  N      -7.426131      5.452862      6.666254
  C      -8.350679      4.631011      6.092882
  C      -9.457161      5.216693      5.429608
  C     -10.404463      4.415964      4.831960
  C     -10.274875      3.006327      4.862931
  C      -9.214242      2.405070      5.506149
  C      -8.231481      3.200480      6.151690
  H      -2.947824      3.680432      6.842392
  H      -4.104331      2.899626      5.775776
  H      -2.534182      5.250256      4.656543
  H      -3.830870      5.551389      5.837747
  H      -8.808711      4.074327      2.510096
  H      -8.168035      6.313423     -1.441316
  H      -6.271730      7.604768     -2.438897
  H      -4.177585      7.953191     -1.140215
  H      -3.956690      7.049017      1.156375
  H      -0.858008     -2.059725      3.920905
  H       0.647454     -1.317793      3.336865
  H      -1.688831     -1.459275      1.894276
  H      -0.414382     -0.246025      1.587336
  H      -7.448467      0.606982      4.069693
  H      -7.247545      2.951555      0.131803
  H      -5.417072      4.077853     -1.139642
  H      -3.059498      3.891480     -0.347352
  H      -2.504809      2.473684      1.599896
  H      -4.499799     -1.003872      5.877735
  H      -3.934303     -1.955327      7.278048
  H      -6.178100     -1.033866      7.661835
  H      -5.017869     -0.363706      8.848748
  H      -5.656946      5.511021      7.721832
  H      -9.518007      6.305047      5.403685
  H     -11.254243      4.866689      4.316525
  H     -11.024488      2.387819      4.366998
  H      -9.127383      1.321791      5.539238
95
Coordinates from ORCA-job orca E -6596.435008115896
  N      -2.099860      2.674797      5.119228
  Mo     -2.070763      0.640011      5.333453
  N      -2.963129     -0.089627      6.931698
  C      -2.270344     -0.042245      8.214207
  C      -1.388254      1.192847      8.262766
  N      -0.630077      1.336724      6.990441
  C      -0.223319      2.749245      6.728521
  C      -0.748868      3.170323      5.346432
  C       0.505991      0.381022      6.917164
  C       0.839443      0.082281      5.464477
  N      -0.406245     -0.191762      4.753950
  H      -0.085128      2.774763      4.561227
  H      -0.697903      4.271869      5.259472
  H       0.870621      2.852360      6.803035
  H      -0.666659      3.382734      7.508382
  H       1.516288     -0.788390      5.429406
  H       1.383903      0.930292      5.003452
  H       0.181884     -0.552074      7.398469
  H       1.377027      0.773045      7.470273
  H      -2.980578      0.021017      9.057012
  H      -1.683272     -0.968626      8.379005
  H      -2.033812      2.076397      8.350544
  H      -0.703957      1.170874      9.129953
  C      -3.149677      3.466828      5.737870
  C      -3.415547      4.815685      5.080188
  O      -4.438836      4.655009      4.059673
  C      -4.743855      5.779118      3.393749
  O      -4.157892      6.842839      3.516906
  C      -5.936224      5.595237      2.489708
  N      -6.933898      4.873932      2.974423
  C      -8.048225      4.774323      2.203409
  N      -8.254426      5.320973      1.021118
  C      -7.220485      6.041625      0.496401
  C      -7.360350      6.600697     -0.797492
  C      -6.313925      7.296800     -1.363737
  C      -5.095950      7.465645     -0.661907
  C      -4.933928      6.943922      0.604333
  C      -5.992422      6.221965      1.210519
  C      -0.363298     -1.151929      3.661047
  C      -1.081522     -0.673079      2.358337
  O      -1.964003      0.443715      2.482425
  C      -3.021748      0.323186      3.424796
  O      -3.029536     -0.766346      4.190373
  C      -4.300995      0.918259      3.016056
  N      -5.360511      0.535637      3.744520
  C      -6.581597      0.907547      3.314234
  N      -6.888982      1.541821      2.194044
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  C      -5.038454      3.337156     -0.400521
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  C      -3.430109      2.474106      1.198658
  C      -4.468106      1.812318      1.901671
  C      -4.160147     -0.921728      6.909930
  C      -5.303883     -0.385330      7.760234
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  N      -7.444728      5.467385      6.660194
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  C     -10.490253      4.442872      4.932127
  C     -10.362843      3.032887      4.953545
  C      -9.279794      2.427208      5.554120
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  H      -2.928954      3.675051      6.807961
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  H      -2.512103      5.235485      4.614632
  H      -3.791475      5.547067      5.811027
  H      -8.853185      4.165270      2.619465
  H      -8.304568      6.448272     -1.321788
  H      -6.419086      7.719732     -2.364351
  H      -4.278384      8.015891     -1.130045
  H      -3.999648      7.078969      1.147187
  H      -0.828705     -2.097496      3.980857
  H       0.688598     -1.369822      3.409356
  H      -1.622138     -1.531683      1.929323
  H      -0.341657     -0.323442      1.626423
  H      -7.417150      0.608259      3.956131
  H      -7.112286      2.850928     -0.033024
  H      -5.244935      3.920763     -1.299760
  H      -2.907473      3.744173     -0.449120
  H      -2.406893      2.383940      1.553491
  H      -4.497313     -1.007245      5.869414
  H      -3.945764     -1.944409      7.284914
  H      -6.192187     -1.018612      7.638027
  H      -5.043782     -0.335297      8.828179
  H      -5.643095      5.518291      7.659462
  H      -9.579214      6.328154      5.477641
  H     -11.358033      4.897185      4.450982
  H     -11.132288      2.417600      4.484772
  H      -9.195067      1.343744      5.581455
95
Coordinates from ORCA-job orca E -6596.434946140565
  N      -2.132854      2.668929      5.130542
  Mo     -2.079398      0.634360      5.326667
  N      -2.983972     -0.120466      6.905885
  C      -2.306356     -0.083500      8.195977
  C      -1.441577      1.161687      8.271778
  N      -0.670068      1.333919      7.011032
  C      -0.282235      2.755212      6.769540
  C      -0.792653      3.181584      5.383273
  C       0.481551      0.396063      6.941247
  C       0.836673      0.116484      5.489384
  N      -0.395947     -0.168232      4.761599
  H      -0.110986      2.803683      4.604747
  H      -0.757833      4.284584      5.308095
  H       0.808899      2.873113      6.862601
  H      -0.746708      3.373803      7.549082
  H       1.525239     -0.745145      5.454392
  H       1.376584      0.976783      5.045761
  H       0.166680     -0.546165      7.410805
  H       1.339956      0.796010      7.508420
  H      -3.027306     -0.040530      9.031165
  H      -1.709232     -1.004715      8.355043
  H      -2.099772      2.035556      8.362678
  H      -0.767645      1.137146      9.147055
  C      -3.208096      3.441521      5.731017
  C      -3.484995      4.791306      5.077866
  O      -4.501517      4.621641      4.051668
  C      -4.807000      5.739544      3.374847
  O      -4.228280      6.807646      3.497790
  C      -5.993401      5.542860      2.464759
  N      -6.988128      4.815485      2.946627
  C      -8.098621      4.704011      2.172135
  N      -8.305456      5.249538      0.988873
  C      -7.274226      5.975715      0.465508
  C      -7.415479      6.533941     -0.829357
  C      -6.371856      7.234463     -1.395208
  C      -5.155336      7.410038     -0.692044
  C      -4.992236      6.891048      0.575331
  C      -6.048188      6.164945      1.182355
  C      -0.329137     -1.106547      3.651406
  C      -1.019977     -0.599262      2.345842
  O      -1.933486      0.491329      2.482089
  C      -3.003873      0.325601      3.403516
  O      -2.994543     -0.775764      4.152633
  C      -4.290208      0.897832      2.988561
  N      -5.350892      0.474365      3.692640
  C      -6.574655      0.817358      3.246193
  N      -6.880989      1.456028      2.128851
  C      -5.817523      1.968112      1.436634
  C      -6.071884      2.707438      0.255559
  C      -5.043116      3.345635     -0.405649
  C      -3.723645      3.270245      0.091687
  C      -3.435647      2.504583      1.206208
  C      -4.464456      1.802448      1.883423
  C      -4.179260     -0.953328      6.858043
  C      -5.323111     -0.437928      7.721372
  O      -5.617479      0.943248      7.384242
  C      -6.904894      1.269610      7.175401
  O      -7.835628      0.480898      7.159884
  C      -7.063484      2.757855      6.945501
  N      -6.148631      3.536632      7.510158
  C      -6.320721      4.876424      7.393228
  N      -7.306804      5.509374      6.788162
  C      -8.251524      4.725857      6.193855
  C      -9.332963      5.356733      5.531431
  C     -10.300726      4.595573      4.914601
  C     -10.215913      3.182182      4.923855
  C      -9.178619      2.537514      5.563832
  C      -8.176679      3.291378      6.229107
  H      -3.014075      3.641994      6.807522
  H      -4.137761      2.854508      5.714920
  H      -2.584675      5.225115      4.620205
  H      -3.873502      5.515029      5.809974
  H      -8.900425      4.089489      2.586847
  H      -8.358806      6.376844     -1.354006
  H      -6.477930      7.656333     -2.396279
  H      -4.339385      7.962763     -1.160395
  H      -4.060203      7.033517      1.119410
  H      -0.802064     -2.058182      3.940228
  H       0.727116     -1.320277      3.415256
  H      -1.523992     -1.455173      1.869215
  H      -0.268234     -0.203449      1.649991
  H      -7.413497      0.478272      3.863146
  H      -7.105673      2.788869     -0.081861
  H      -5.253579      3.937414     -1.298596
  H      -2.923964      3.816233     -0.411805
  H      -2.415961      2.440652      1.577624
  H      -4.512287     -1.012468      5.814194
  H      -3.965741     -1.985559      7.206275
  H      -6.219985     -1.052492      7.571333
  H      -5.068267     -0.434361      8.792241
  H      -5.550352      5.494326      7.865512
  H      -9.359529      6.446772      5.522161
  H     -11.131689      5.081027      4.399976
  H     -10.980723      2.596079      4.412063
  H      -9.125073      1.451743      5.578688
95
Coordinates from ORCA-job orca E -6596.435177178691
  N      -2.124870      2.668205      5.130203
  Mo     -2.074959      0.634671      5.331779
  N      -2.974494     -0.115987      6.915758
  C      -2.294161     -0.074988      8.204706
  C      -1.426256      1.168649      8.273484
  N      -0.658778      1.334937      7.009334
  C      -0.269085      2.755264      6.763626
  C      -0.783571      3.179720      5.378579
  C       0.490831      0.394725      6.937146
  C       0.839915      0.110763      5.484477
  N      -0.396098     -0.174290      4.762796
  H      -0.104653      2.798725      4.599085
  H      -0.747099      4.282464      5.300467
  H       0.822542      2.871798      6.852156
  H      -0.729815      3.376278      7.543420
  H       1.527567     -0.751591      5.448796
  H       1.378875      0.969149      5.036025
  H       0.176077     -0.545799      7.410197
  H       1.352329      0.794772      7.499509
  H      -3.012918     -0.027644      9.041378
  H      -1.698331     -0.996643      8.365681
  H      -2.082315      2.044181      8.363945
  H      -0.749108      1.145738      9.146297
  C      -3.198549      3.442744      5.730633
  C      -3.467213      4.793706      5.077147
  O      -4.483535      4.629792      4.050050
  C      -4.784673      5.749965      3.375838
  O      -4.204385      6.816607      3.502908
  C      -5.968417      5.557738      2.461493
  N      -6.961110      4.821362      2.933386
  C      -8.068260      4.711825      2.153632
  N      -8.273710      5.266649      0.974629
  C      -7.245033      6.004396      0.462689
  C      -7.384988      6.575085     -0.826603
  C      -6.343662      7.288077     -1.381085
  C      -5.130972      7.463489     -0.671519
  C      -4.969257      6.931764      0.590710
  C      -6.022932      6.193188      1.185886
  C      -0.339553     -1.112707      3.652296
  C      -1.023008     -0.593852      2.347304
  O      -1.940927      0.493080      2.488906
  C      -3.008276      0.324588      3.412613
  O      -2.994681     -0.776185      4.162324
  C      -4.297826      0.896182      3.006630
  N      -5.349530      0.484615      3.731458
  C      -6.578587      0.827919      3.301062
  N      -6.900123      1.456878      2.182036
  C      -5.845421      1.956197      1.467344
  C      -6.115220      2.682549      0.281337
  C      -5.094067      3.307905     -0.403795
  C      -3.767778      3.233902      0.074341
  C      -3.465289      2.481060      1.193971
  C      -4.485797      1.790136      1.894879
  C      -4.167946     -0.952168      6.872308
  C      -5.320422     -0.429722      7.719509
  O      -5.618416      0.943978      7.355353
  C      -6.909156      1.264415      7.161118
  O      -7.842810      0.480406      7.207912
  C      -7.076352      2.750279      6.925678
  N      -6.164600      3.536405      7.484937
  C      -6.344509      4.874689      7.360836
  N      -7.334472      5.498465      6.752467
  C      -8.275666      4.706709      6.163314
  C      -9.362392      5.326849      5.499303
  C     -10.328203      4.555941      4.891692
  C     -10.235790      3.143024      4.910300
  C      -9.192615      2.508760      5.550732
  C      -8.193429      3.273270      6.208119
  H      -3.006885      3.641420      6.807859
  H      -4.129926      2.858096      5.710540
  H      -2.563625      5.220711      4.619250
  H      -3.852045      5.520689      5.808071
  H      -8.867944      4.088849      2.559831
  H      -8.325270      6.417374     -1.356516
  H      -6.448638      7.719924     -2.377998
  H      -4.316814      8.026402     -1.130743
  H      -4.039708      7.073292      1.139543
  H      -0.825593     -2.057687      3.940083
  H       0.713897     -1.340170      3.415949
  H      -1.522074     -1.446648      1.859766
  H      -0.268307     -0.189393      1.659773
  H      -7.408701      0.503190      3.937707
  H      -7.153772      2.764387     -0.040816
  H      -5.316161      3.889993     -1.300314
  H      -2.973971      3.771056     -0.447637
  H      -2.440335      2.417843      1.550397
  H      -4.494344     -1.024272      5.827172
  H      -3.953845     -1.979605      7.234176
  H      -6.213270     -1.050540      7.570691
  H      -5.075935     -0.409473      8.792545
  H      -5.578806      5.499504      7.831562
  H      -9.395301      6.416640      5.482614
  H     -11.163705      5.033188      4.376693
  H     -10.999630      2.549210      4.405948
  H      -9.133851      1.423272      5.573976
95
Coordinates from ORCA-job orca E -6596.435169591539
  N      -2.117813      2.673140      5.116729
  Mo     -2.076980      0.640232      5.335264
  N      -2.958265     -0.093338      6.936772
  C      -2.257562     -0.045848      8.215371
  C      -1.380696      1.192482      8.260512
  N      -0.631790      1.342370      6.982786
  C      -0.235047      2.758454      6.721353
  C      -0.769926      3.177111      5.342227
  C       0.510625      0.394320      6.901796
  C       0.834083      0.097615      5.445945
  N      -0.415432     -0.191447      4.748164
  H      -0.106218      2.784910      4.555068
  H      -0.725829      4.278828      5.254381
  H       0.858885      2.866782      6.788192
  H      -0.676320      3.388073      7.505470
  H       1.520003     -0.765858      5.405318
  H       1.366411      0.950894      4.980365
  H       0.196960     -0.540861      7.385963
  H       1.383057      0.793635      7.447412
  H      -2.963732      0.012845      9.061881
  H      -1.665713     -0.970259      8.374585
  H      -2.030095      2.072600      8.353526
  H      -0.689480      1.173229      9.122188
  C      -3.179442      3.451127      5.734930
  C      -3.441541      4.808230      5.092414
  O      -4.459209      4.660863      4.063889
  C      -4.744667      5.786544      3.392969
  O      -4.146751      6.843580      3.518329
  C      -5.926899      5.612292      2.472568
  N      -6.936840      4.900117      2.944654
  C      -8.043108      4.810032      2.160192
  N      -8.230401      5.359607      0.976275
  C      -7.184718      6.074694      0.465386
  C      -7.307681      6.642302     -0.826606
  C      -6.251617      7.336783     -1.377475
  C      -5.040398      7.494479     -0.661575
  C      -4.894137      6.962431      0.602681
  C      -5.963180      6.243275      1.193858
  C      -0.379699     -1.146901      3.651515
  C      -1.079310     -0.646088      2.348052
  O      -1.979805      0.455708      2.483361
  C      -3.033149      0.320897      3.426897
  O      -3.033317     -0.768685      4.191572
  C      -4.317165      0.913689      3.031504
  N      -5.367236      0.531399      3.774318
  C      -6.594395      0.895764      3.356699
  N      -6.917573      1.520772      2.235690
  C      -5.862378      1.993095      1.504062
  C      -6.131997      2.717338      0.316671
  C      -5.106348      3.317333     -0.384579
  C      -3.775796      3.217690      0.076565
  C      -3.474768      2.465245      1.196885
  C      -4.500943      1.801778      1.915339
  C      -4.151979     -0.930489      6.919681
  C      -5.297220     -0.399719      7.771812
  O      -5.619086      0.960524      7.378731
  C      -6.916846      1.250738      7.185707
  O      -7.833461      0.448451      7.253343
  C      -7.116215      2.724156      6.905183
  N      -6.212753      3.546316      7.424268
  C      -6.423537      4.875970      7.261133
  N      -7.435684      5.459094      6.649156
  C      -8.368253      4.629568      6.099582
  C      -9.477428      5.204531      5.431963
  C     -10.435900      4.394071      4.865496
  C     -10.314828      2.984782      4.931711
  C      -9.249440      2.393986      5.577035
  C      -8.255295      3.200686      6.190063
  H      -2.975124      3.643381      6.810939
  H      -4.114913      2.872690      5.720141
  H      -2.534986      5.231007      4.636570
  H      -3.821170      5.532585      5.828194
  H      -8.858074      4.208162      2.567769
  H      -8.247616      6.498945     -1.361169
  H      -6.344138      7.767569     -2.376049
  H      -4.215169      8.043993     -1.117228
  H      -3.965065      7.089290      1.155897
  H      -0.866375     -2.084541      3.961095
  H       0.669181     -1.383471      3.404247
  H      -1.599083     -1.501633      1.887778
  H      -0.330998     -0.266493      1.639798
  H      -7.422646      0.593344      4.006514
  H      -7.172801      2.817710      0.007098
  H      -5.327790      3.898469     -1.281878
  H      -2.977445      3.734349     -0.458962
  H      -2.446888      2.381040      1.540940
  H      -4.491295     -1.015728      5.879641
  H      -3.930782     -1.952692      7.291563
  H      -6.184326     -1.034789      7.649582
  H      -5.040458     -0.350584      8.840819
  H      -5.665631      5.531188      7.702132
  H      -9.533326      6.292263      5.379646
  H     -11.288585      4.836531      4.347659
  H     -11.074686      2.358648      4.461599
  H      -9.169044      1.311103      5.637534
95
Coordinates from ORCA-job orca E -6596.435263780007
  N      -2.127489      2.670237      5.127729
  Mo     -2.077284      0.636674      5.331422
  N      -2.967959     -0.119977      6.916550
  C      -2.284584     -0.079458      8.204639
  C      -1.418037      1.165385      8.270946
  N      -0.656633      1.333086      7.002902
  C      -0.268528      2.754843      6.759696
  C      -0.786469      3.181965      5.376696
  C       0.494099      0.394747      6.925918
  C       0.837465      0.115073      5.471362
  N      -0.401885     -0.176237      4.757788
  H      -0.108844      2.801570      4.595610
  H      -0.748312      4.284605      5.299059
  H       0.823172      2.872955      6.844307
  H      -0.728192      3.373152      7.542145
  H       1.530928     -0.742303      5.429243
  H       1.367437      0.977405      5.020034
  H       0.181352     -0.547751      7.396183
  H       1.356845      0.794945      7.486001
  H      -3.002047     -0.033218      9.042403
  H      -1.688182     -1.001007      8.362841
  H      -2.075836      2.039164      8.364928
  H      -0.736261      1.144027      9.140046
  C      -3.201737      3.441169      5.732658
  C      -3.467137      4.795614      5.085581
  O      -4.478694      4.639146      4.052164
  C      -4.767389      5.760808      3.376601
  O      -4.175964      6.821675      3.500246
  C      -5.951760      5.579460      2.460281
  N      -6.958807      4.867727      2.939583
  C      -8.067512      4.772746      2.159334
  N      -8.259317      5.314177      0.972548
  C      -7.215953      6.026764      0.453666
  C      -7.342818      6.584550     -0.842043
  C      -6.289196      7.276833     -1.400248
  C      -5.076489      7.441533     -0.688474
  C      -4.926317      6.918627      0.579081
  C      -5.992812      6.201733      1.177679
  C      -0.351855     -1.113014      3.645838
  C      -1.021516     -0.581426      2.340064
  O      -1.949055      0.497393      2.484637
  C      -3.012636      0.329877      3.410396
  O      -3.004701     -0.769441      4.160892
  C      -4.301643      0.907788      3.009359
  N      -5.350341      0.507454      3.745195
  C      -6.579847      0.861710      3.326974
  N      -6.906687      1.492836      2.210255
  C      -5.854290      1.980361      1.484746
  C      -6.128163      2.708411      0.300524
  C      -5.106735      3.323637     -0.393696
  C      -3.776740      3.236261      0.071203
  C      -3.470754      2.480720      1.188103
  C      -4.491886      1.801307      1.898854
  C      -4.162706     -0.954553      6.878832
  C      -5.315445     -0.426131      7.721668
  O      -5.617154      0.940639      7.335562
  C      -6.912790      1.262576      7.188047
  O      -7.848164      0.487343      7.299331
  C      -7.084521      2.741827      6.923676
  N      -6.167714      3.540885      7.455055
  C      -6.356099      4.876117      7.308919
  N      -7.356912      5.483641      6.702133
  C      -8.302915      4.677367      6.140672
  C      -9.402595      5.277912      5.479981
  C     -10.374197      4.489487      4.904814
  C     -10.277066      3.077603      4.955030
  C      -9.221799      2.462360      5.593800
  C      -8.214702      3.246232      6.214585
  H      -3.011601      3.635404      6.810918
  H      -4.132470      2.855382      5.706011
  H      -2.560208      5.221165      4.632955
  H      -3.855108      5.520086      5.816723
  H      -8.880243      4.172270      2.573538
  H      -8.283605      6.435911     -1.373580
  H      -6.384920      7.700224     -2.401624
  H      -4.253417      7.989367     -1.149858
  H      -3.996157      7.050792      1.129238
  H      -0.853385     -2.050479      3.930332
  H       0.699304     -1.354753      3.413436
  H      -1.508241     -1.431376      1.834814
  H      -0.260733     -0.162155      1.668451
  H      -7.405976      0.546312      3.973405
  H      -7.169140      2.799034     -0.011318
  H      -5.331143      3.907305     -1.288611
  H      -2.982743      3.765270     -0.458627
  H      -2.443375      2.406205      1.535336
  H      -4.491844     -1.028365      5.834564
  H      -3.948650     -1.980526      7.244011
  H      -6.205879     -1.052475      7.579459
  H      -5.075460     -0.392560      8.795337
  H      -5.589978      5.512851      7.762604
  H      -9.440990      6.366900      5.440043
  H     -11.219752      4.951806      4.392692
  H     -11.047411      2.469558      4.478444
  H      -9.160601      1.377531      5.643790
95
Coordinates from ORCA-job orca E -6596.435305846778
  N      -2.147002      2.665601      5.129454
  Mo     -2.083216      0.632917      5.329400
  N      -2.976709     -0.135969      6.906384
  C      -2.301349     -0.097788      8.198624
  C      -1.444967      1.153447      8.275813
  N      -0.678856      1.334289      7.012348
  C      -0.302801      2.760938      6.778022
  C      -0.813012      3.188780      5.392702
  C       0.481207      0.406805      6.937767
  C       0.834749      0.134117      5.484158
  N      -0.398510     -0.167112      4.765095
  H      -0.125012      2.817709      4.616153
  H      -0.784021      4.292014      5.319849
  H       0.787011      2.889048      6.872191
  H      -0.774924      3.371382      7.559193
  H       1.536225     -0.716838      5.442747
  H       1.359078      1.002865      5.038324
  H       0.174644     -0.539872      7.403755
  H       1.337314      0.813280      7.503513
  H      -3.024101     -0.061174      9.032334
  H      -1.698870     -1.015739      8.355157
  H      -2.110217      2.021525      8.370981
  H      -0.767076      1.133257      9.147999
  C      -3.236007      3.425274      5.723014
  C      -3.503352      4.781416      5.079958
  O      -4.506632      4.623038      4.038719
  C      -4.795855      5.744661      3.363718
  O      -4.214877      6.809967      3.499366
  C      -5.972053      5.558664      2.437645
  N      -6.972551      4.827185      2.900635
  C      -8.072972      4.723774      2.109921
  N      -8.263649      5.276288      0.927846
  C      -7.226424      6.009226      0.425409
  C      -7.350659      6.578665     -0.865633
  C      -6.301694      7.289568     -1.408760
  C      -5.096669      7.462496     -0.685900
  C      -4.949765      6.929829      0.577879
  C      -6.011698      6.193927      1.161465
  C      -0.339091     -1.091723      3.643766
  C      -0.985601     -0.537479      2.336988
  O      -1.937235      0.520286      2.486485
  C      -3.005907      0.327525      3.400737
  O      -2.986195     -0.776705      4.144127
  C      -4.300871      0.891081      2.999030
  N      -5.344537      0.474351      3.733552
  C      -6.578898      0.810167      3.315250
  N      -6.915307      1.436676      2.198703
  C      -5.870089      1.938490      1.472577
  C      -6.155199      2.659187      0.286489
  C      -5.143977      3.288597     -0.409640
  C      -3.813056      3.224258      0.056036
  C      -3.495034      2.476206      1.174737
  C      -4.504841      1.781152      1.887222
  C      -4.168985     -0.973083      6.857102
  C      -5.325052     -0.452680      7.699728
  O      -5.614049      0.921281      7.327548
  C      -6.906952      1.274400      7.243897
  O      -7.855677      0.521010      7.387897
  C      -7.055846      2.757629      6.988845
  N      -6.145099      3.540784      7.553203
  C      -6.316700      4.879784      7.415186
  N      -7.290129      5.503374      6.780976
  C      -8.228412      4.712495      6.185262
  C      -9.298975      5.329756      5.493197
  C     -10.261270      4.555811      4.883532
  C     -10.183232      3.142464      4.928805
  C      -9.156166      2.511275      5.597345
  C      -8.160170      3.280255      6.253327
  H      -3.064734      3.612646      6.805542
  H      -4.160954      2.831797      5.677372
  H      -2.595737      5.214434      4.636086
  H      -3.901224      5.500631      5.811419
  H      -8.880011      4.106777      2.511170
  H      -8.285200      6.422905     -1.406132
  H      -6.395090      7.721453     -2.406771
  H      -4.276656      8.024426     -1.135747
  H      -4.025737      7.068750      1.136683
  H      -0.853211     -2.027423      3.910090
  H       0.712861     -1.339848      3.421735
  H      -1.442132     -1.382769      1.796556
  H      -0.216833     -0.085416      1.696161
  H      -7.400468      0.484789      3.962927
  H      -7.197448      2.732743     -0.025389
  H      -5.378016      3.867478     -1.305251
  H      -3.027667      3.765314     -0.474546
  H      -2.466896      2.419818      1.522393
  H      -4.494227     -1.038216      5.810964
  H      -3.954669     -2.001951      7.213714
  H      -6.217840     -1.072149      7.543422
  H      -5.093659     -0.436750      8.775984
  H      -5.556948      5.504309      7.895817
  H      -9.322944      6.419328      5.457200
  H     -11.084430      5.031107      4.347245
  H     -10.945411      2.546612      4.424498
  H      -9.109394      1.425427      5.642741
95
Coordinates from ORCA-job orca E -6596.435348076747
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  Mo     -2.086858      0.632917      5.324415
  N      -2.978788     -0.129810      6.904365
  C      -2.297220     -0.090136      8.193600
  C      -1.440631      1.160835      8.265871
  N      -0.679103      1.339563      6.998889
  C      -0.304408      2.766324      6.760018
  C      -0.820154      3.190223      5.375427
  C       0.482451      0.413426      6.924829
  C       0.829593      0.134660      5.470727
  N      -0.406532     -0.176969      4.760291
  H      -0.134094      2.817428      4.597874
  H      -0.792150      4.293297      5.299481
  H       0.786022      2.893584      6.847888
  H      -0.771621      3.378416      7.542902
  H       1.534444     -0.713582      5.430137
  H       1.348611      1.003331      5.018485
  H       0.179099     -0.531563      7.396338
  H       1.339767      0.824209      7.485551
  H      -3.016923     -0.052568      9.029815
  H      -1.694138     -1.008052      8.348512
  H      -2.105639      2.028999      8.361777
  H      -0.758747      1.142545      9.134913
  C      -3.246581      3.415715      5.716018
  C      -3.518974      4.776787      5.085793
  O      -4.524280      4.624379      4.045456
  C      -4.805544      5.745334      3.366261
  O      -4.212754      6.805420      3.492856
  C      -5.981871      5.563283      2.439120
  N      -6.992136      4.849269      2.907758
  C      -8.092802      4.750698      2.116339
  N      -8.274758      5.293989      0.928622
  C      -7.227930      6.010095      0.420728
  C      -7.344342      6.570084     -0.875360
  C      -6.286636      7.264255     -1.423530
  C      -5.080493      7.429632     -0.700688
  C      -4.941024      6.906019      0.567897
  C      -6.011905      6.187344      1.156795
  C      -0.348113     -1.109753      3.646023
  C      -0.991071     -0.564640      2.334682
  O      -1.939584      0.496956      2.473724
  C      -3.006423      0.321875      3.392560
  O      -2.999704     -0.776253      4.144499
  C      -4.293925      0.901604      2.989163
  N      -5.345727      0.496046      3.718137
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  N      -6.897900      1.480101      2.178114
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  C      -6.115175      2.704489      0.276840
  C      -5.094164      3.326950     -0.410923
  C      -3.765717      3.243213      0.059412
  C      -3.461465      2.483954      1.174265
  C      -4.482448      1.797304      1.879102
  C      -4.169544     -0.969533      6.860727
  C      -5.324108     -0.451582      7.706877
  O      -5.619947      0.920853      7.332778
  C      -6.914332      1.274717      7.283463
  O      -7.858750      0.523228      7.461124
  C      -7.070916      2.756074      7.024938
  N      -6.162313      3.545384      7.584327
  C      -6.340489      4.883316      7.438695
  N      -7.314020      5.499487      6.797540
  C      -8.248706      4.701129      6.205509
  C      -9.317341      5.309374      5.502919
  C     -10.275095      4.527266      4.896070
  C     -10.194020      3.114630      4.954849
  C      -9.167957      2.492146      5.633348
  C      -8.176713      3.269875      6.285829
  H      -3.078593      3.592619      6.800662
  H      -4.168522      2.818418      5.662537
  H      -2.613961      5.217290      4.644611
  H      -3.918237      5.487896      5.824298
  H      -8.907970      4.148077      2.523064
  H      -8.280316      6.420806     -1.415275
  H      -6.374142      7.688905     -2.425235
  H      -4.253522      7.978287     -1.154367
  H      -4.016182      7.039579      1.126557
  H      -0.865412     -2.041991      3.918200
  H       0.703153     -1.362735      3.426704
  H      -1.448790     -1.412663      1.799715
  H      -0.219457     -0.119151      1.692298
  H      -7.403665      0.528247      3.935103
  H      -7.155343      2.791745     -0.038738
  H      -5.318552      3.915239     -1.302866
  H      -2.971451      3.777949     -0.464404
  H      -2.435468      2.412534      1.526169
  H      -4.498014     -1.036432      5.815636
  H      -3.950805     -1.997764      7.216312
  H      -6.215531     -1.074348      7.555438
  H      -5.089965     -0.432525      8.782520
  H      -5.584069      5.513696      7.916922
  H      -9.343949      6.398532      5.456677
  H     -11.096849      4.995628      4.351536
  H     -10.952790      2.512443      4.452864
  H      -9.117588      1.406673      5.687449
95
Coordinates from ORCA-job orca E -6596.435392792864
  N      -2.169026      2.666516      5.106946
  Mo     -2.095763      0.633724      5.321305
  N      -2.976392     -0.133400      6.904786
  C      -2.290686     -0.090025      8.192067
  C      -1.439947      1.165554      8.259586
  N      -0.685210      1.346085      6.988489
  C      -0.317007      2.774529      6.748631
  C      -0.836860      3.196226      5.365050
  C       0.480459      0.425231      6.911924
  C       0.822834      0.145940      5.457160
  N      -0.415600     -0.175658      4.755166
  H      -0.151085      2.825395      4.586262
  H      -0.811267      4.299297      5.288386
  H       0.772876      2.907530      6.834257
  H      -0.786227      3.384302      7.532027
  H       1.533760     -0.696970      5.413662
  H       1.332069      1.017339      4.999357
  H       0.182057     -0.520783      7.384397
  H       1.337659      0.840237      7.469448
  H      -3.007829     -0.055140      9.030507
  H      -1.683153     -1.005116      8.344966
  H      -2.109250      2.030090      8.358225
  H      -0.753693      1.151815      9.125149
  C      -3.260566      3.413245      5.714016
  C      -3.532588      4.778479      5.092931
  O      -4.531837      4.634676      4.045189
  C      -4.807846      5.761340      3.373702
  O      -4.215929      6.820269      3.512204
  C      -5.979072      5.588859      2.438489
  N      -6.999540      4.886078      2.902254
  C      -8.094468      4.795777      2.101744
  N      -8.260239      5.332106      0.908993
  C      -7.202425      6.035647      0.406487
  C      -7.300483      6.586506     -0.894558
  C      -6.231635      7.268970     -1.435928
  C      -5.032304      7.430548     -0.701255
  C      -4.910458      6.914414      0.572153
  C      -5.992801      6.207231      1.153506
  C      -0.359814     -1.113882      3.645499
  C      -0.999266     -0.573221      2.331627
  O      -1.954806      0.482816      2.464181
  C      -3.016446      0.316864      3.388742
  O      -3.014483     -0.776731      4.146071
  C      -4.302563      0.900938      2.985503
  N      -5.354560      0.502783      3.718397
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  N      -6.905183      1.497717      2.183814
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  C      -6.120079      2.714977      0.278280
  C      -5.095879      3.327030     -0.414197
  C      -3.766437      3.232321      0.050677
  C      -3.464240      2.472675      1.165823
  C      -4.488662      1.796359      1.875447
  C      -4.166457     -0.974198      6.867793
  C      -5.317780     -0.455491      7.717170
  O      -5.614383      0.914348      7.335480
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  O      -7.849710      0.536084      7.552979
  C      -7.063706      2.751991      7.042244
  N      -6.153586      3.552249      7.582599
  C      -6.337972      4.887275      7.416712
  N      -7.319471      5.488912      6.774185
  C      -8.255068      4.677987      6.200495
  C      -9.333120      5.268724      5.497446
  C     -10.291027      4.471228      4.911045
  C     -10.201857      3.060122      4.991198
  C      -9.167215      2.454680      5.671791
  C      -8.175869      3.249181      6.302745
  H      -3.090461      3.585080      6.799140
  H      -4.183063      2.816372      5.657346
  H      -2.625517      5.223095      4.659797
  H      -3.937262      5.482864      5.834585
  H      -8.919877      4.205032      2.505442
  H      -8.231386      6.440546     -1.443934
  H      -6.305210      7.686825     -2.441509
  H      -4.196749      7.970475     -1.149386
  H      -3.990357      7.043733      1.139684
  H      -0.881017     -2.042012      3.924042
  H       0.690520     -1.372141      3.427989
  H      -1.450010     -1.424319      1.795453
  H      -0.227002     -0.124653      1.692198
  H      -7.410772      0.548580      3.943182
  H      -7.160882      2.811106     -0.032467
  H      -5.317881      3.915256     -1.306750
  H      -2.969937      3.759118     -0.477620
  H      -2.437653      2.391939      1.513713
  H      -4.500985     -1.041135      5.824518
  H      -3.945367     -2.001904      7.223006
  H      -6.208678     -1.080386      7.570029
  H      -5.082784     -0.433010      8.792493
  H      -5.582592      5.528161      7.882396
  H      -9.367164      6.356788      5.434620
  H     -11.120209      4.926304      4.366597
  H     -10.961443      2.445766      4.505596
  H      -9.111008      1.370178      5.744139
95
Coordinates from ORCA-job orca E -6596.435409755675
  N      -2.171687      2.662480      5.101256
  Mo     -2.095975      0.630122      5.321487
  N      -2.977224     -0.134751      6.905454
  C      -2.293105     -0.087282      8.193419
  C      -1.443954      1.169511      8.259090
  N      -0.688318      1.348454      6.988268
  C      -0.322030      2.776944      6.745248
  C      -0.840234      3.194296      5.359872
  C       0.478657      0.428654      6.914862
  C       0.822850      0.145005      5.461228
  N      -0.414712     -0.178882      4.758764
  H      -0.152900      2.822133      4.583090
  H      -0.815634      4.297179      5.280550
  H       0.767468      2.911870      6.832894
  H      -0.793765      3.387984      7.526150
  H       1.533629     -0.698192      5.421058
  H       1.332754      1.015151      5.001716
  H       0.180818     -0.516201      7.390042
  H       1.334788      0.846125      7.472209
  H      -3.011063     -0.051633      9.031107
  H      -1.684191     -1.001033      8.348977
  H      -2.114130      2.033629      8.355757
  H      -0.758342      1.158050      9.125215
  C      -3.264719      3.409112      5.706267
  C      -3.534868      4.774848      5.085527
  O      -4.534000      4.632411      4.037628
  C      -4.806748      5.759430      3.365303
  O      -4.213132      6.817242      3.505197
  C      -5.978974      5.589949      2.430891
  N      -6.999610      4.886106      2.892741
  C      -8.095643      4.800607      2.093477
  N      -8.262844      5.343066      0.903449
  C      -7.205184      6.047987      0.402989
  C      -7.304884      6.606062     -0.895009
  C      -6.236030      7.289647     -1.434699
  C      -5.035280      7.446001     -0.701128
  C      -4.912024      6.923754      0.569541
  C      -5.994221      6.214849      1.149181
  C      -0.357615     -1.117162      3.649004
  C      -0.995432     -0.576772      2.334040
  O      -1.954337      0.476557      2.464029
  C      -3.015494      0.309189      3.389131
  O      -3.010680     -0.783795      4.147749
  C      -4.302578      0.891448      2.986916
  N      -5.353470      0.491208      3.720280
  C      -6.581461      0.851691      3.303387
  N      -6.906388      1.490305      2.190249
  C      -5.852342      1.977157      1.466894
  C      -6.123896      2.712927      0.286787
  C      -5.100805      3.326660     -0.405766
  C      -3.770815      3.231196      0.057342
  C      -3.467165      2.469072      1.170403
  C      -4.490364      1.789934      1.879284
  C      -4.165428     -0.978266      6.867844
  C      -5.319903     -0.459842      7.713031
  O      -5.615471      0.909596      7.328382
  C      -6.905675      1.279111      7.342619
  O      -7.849070      0.546100      7.588426
  C      -7.059560      2.753543      7.050447
  N      -6.151194      3.554573      7.592441
  C      -6.334440      4.889321      7.420702
  N      -7.311915      5.488999      6.770142
  C      -8.246030      4.676468      6.195979
  C      -9.321021      5.264491      5.486132
  C     -10.277932      4.464583      4.901207
  C     -10.190871      3.053780      4.989347
  C      -9.158915      2.451058      5.676409
  C      -8.168707      3.248279      6.305439
  H      -3.098089      3.579355      6.792203
  H      -4.187517      2.813012      5.646251
  H      -2.627745      5.220087      4.653326
  H      -3.939328      5.478804      5.827898
  H      -8.920817      4.207949      2.494821
  H      -8.236996      6.464256     -1.443451
  H      -6.310758      7.712701     -2.438048
  H      -4.199528      7.986716     -1.148017
  H      -3.991137      7.049816      1.136570
  H      -0.878543     -2.045554      3.927151
  H       0.693093     -1.375071      3.432754
  H      -1.442508     -1.428800      1.796141
  H      -0.222867     -0.126217      1.696338
  H      -7.409522      0.536327      3.947680
  H      -7.164999      2.810045     -0.022482
  H      -5.323918      3.916859     -1.296759
  H      -2.975104      3.759384     -0.470823
  H      -2.440152      2.388237      1.516883
  H      -4.496844     -1.048944      5.823842
  H      -3.943420     -2.004798      7.225959
  H      -6.210136     -1.085116      7.563754
  H      -5.088334     -0.436959      8.789144
  H      -5.580715      5.531664      7.887073
  H      -9.354037      6.352231      5.417247
  H     -11.105111      4.917642      4.351991
  H     -10.949806      2.437719      4.504883
  H      -9.104226      1.366869      5.755368
95
Coordinates from ORCA-job orca E -6596.435424026307
  N      -2.181300      2.658454      5.087539
  Mo     -2.098296      0.625963      5.318764
  N      -2.977438     -0.133841      6.906088
  C      -2.292983     -0.077292      8.193595
  C      -1.446911      1.182283      8.252475
  N      -0.692587      1.357348      6.980227
  C      -0.330574      2.785679      6.729498
  C      -0.850467      3.194486      5.342381
  C       0.476955      0.440260      6.911309
  C       0.821314      0.147645      5.459615
  N      -0.416055     -0.182292      4.759149
  H      -0.163051      2.819723      4.566918
  H      -0.827801      4.296958      5.257624
  H       0.758413      2.924654      6.817023
  H      -0.804493      3.399403      7.506996
  H       1.532712     -0.695202      5.424959
  H       1.329984      1.015260      4.994029
  H       0.181693     -0.502300      7.392667
  H       1.332052      0.863231      7.466068
  H      -3.010446     -0.039233      9.031622
  H      -1.681334     -0.988418      8.353759
  H      -2.118785      2.045374      8.346513
  H      -0.760562      1.175990      9.118081
  C      -3.273263      3.401670      5.699342
  C      -3.547663      4.769155      5.085167
  O      -4.546079      4.629129      4.036636
  C      -4.823177      5.759982      3.372310
  O      -4.232974      6.818674      3.519231
  C      -5.991042      5.591285      2.432708
  N      -7.010156      4.878877      2.884778
  C      -8.101481      4.793069      2.079523
  N      -8.265615      5.342191      0.891795
  C      -7.209548      6.056308      0.401729
  C      -7.305387      6.622468     -0.893164
  C      -6.237353      7.315121     -1.422559
  C      -5.041440      7.473195     -0.681436
  C      -4.922140      6.943687      0.586442
  C      -6.003617      6.225273      1.155680
  C      -0.355667     -1.129868      3.657024
  C      -1.003411     -0.609420      2.338115
  O      -1.959026      0.447874      2.455527
  C      -3.016173      0.293277      3.387767
  O      -3.013132     -0.794717      4.153736
  C      -4.302243      0.878003      2.985025
  N      -5.354779      0.475801      3.714703
  C      -6.581753      0.838487      3.295503
  N      -6.903585      1.482658      2.184803
  C      -5.847571      1.971292      1.465217
  C      -6.115833      2.711236      0.286888
  C      -5.090370      3.325047     -0.402086
  C      -3.761526      3.226138      0.063384
  C      -3.461221      2.460340      1.174895
  C      -4.486841      1.780494      1.879716
  C      -4.163479     -0.980512      6.873079
  C      -5.318238     -0.460023      7.716487
  O      -5.612454      0.908587      7.327295
  C      -6.901230      1.282379      7.352805
  O      -7.844574      0.553927      7.611260
  C      -7.052620      2.757064      7.059932
  N      -6.148158      3.557575      7.608622
  C      -6.330988      4.892536      7.435768
  N      -7.303944      5.491637      6.778146
  C      -8.233686      4.678984      6.196948
  C      -9.303699      5.265946      5.478901
  C     -10.255294      4.464828      4.886804
  C     -10.168547      3.054096      4.976292
  C      -9.141953      2.452436      5.672247
  C      -8.156557      3.251026      6.307020
  H      -3.103981      3.568331      6.785516
  H      -4.196283      2.805659      5.639855
  H      -2.642890      5.221903      4.655936
  H      -3.954944      5.466692      5.832397
  H      -8.926126      4.193723      2.472139
  H      -8.233781      6.479307     -1.447533
  H      -6.309008      7.744186     -2.423590
  H      -4.206037      8.020997     -1.120324
  H      -4.005273      7.071538      1.159656
  H      -0.865343     -2.061096      3.946590
  H       0.696957     -1.379228      3.439855
  H      -1.457681     -1.469485      1.819355
  H      -0.234766     -0.173881      1.685520
  H      -7.411312      0.522155      3.937383
  H      -7.155942      2.810982     -0.024687
  H      -5.310237      3.917338     -1.292544
  H      -2.964087      3.754273     -0.462274
  H      -2.434932      2.377001      1.522586
  H      -4.494782     -1.057437      5.829619
  H      -3.939847     -2.005145      7.235776
  H      -6.208501     -1.085548      7.568281
  H      -5.087033     -0.435274      8.792595
  H      -5.580108      5.535283      7.906107
  H      -9.337160      6.353603      5.408840
  H     -11.078768      4.917273      4.331466
  H     -10.923685      2.437499      4.486640
  H      -9.087505      1.368310      5.752973
95
Coordinates from ORCA-job orca E -6596.435432437867
  N      -2.182542      2.657532      5.083429
  Mo     -2.098492      0.624404      5.315260
  N      -2.980995     -0.137587      6.900123
  C      -2.301073     -0.079528      8.189455
  C      -1.457086      1.181261      8.251439
  N      -0.698910      1.358140      6.981794
  C      -0.338043      2.786503      6.731760
  C      -0.852395      3.193709      5.342117
  C       0.471940      0.442116      6.916048
  C       0.821388      0.148810      5.465441
  N      -0.413368     -0.179890      4.760244
  H      -0.162295      2.818660      4.569240
  H      -0.830168      4.296166      5.257072
  H       0.750272      2.927177      6.825397
  H      -0.816836      3.400149      7.506342
  H       1.531656     -0.695126      5.433852
  H       1.332992      1.015867      5.002075
  H       0.176449     -0.500246      7.397661
  H       1.324939      0.866100      7.473292
  H      -3.021129     -0.042842      9.025396
  H      -1.687805     -0.989238      8.351931
  H      -2.130009      2.043644      8.344245
  H      -0.773756      1.174676      9.119477
  C      -3.275261      3.400735      5.693413
  C      -3.549486      4.769062      5.080358
  O      -4.548912      4.629854      4.032825
  C      -4.825499      5.761239      3.368371
  O      -4.234801      6.819579      3.515654
  C      -5.994506      5.593335      2.430346
  N      -7.014565      4.883581      2.884629
  C      -8.106282      4.797395      2.080544
  N      -8.270480      5.344408      0.891603
  C      -7.213287      6.054763      0.398668
  C      -7.308717      6.617392     -0.898032
  C      -6.239227      7.305252     -1.430548
  C      -5.042005      7.462237     -0.691084
  C      -4.923022      6.936621      0.578406
  C      -6.006106      6.223039      1.151107
  C      -0.351826     -1.127091      3.657911
  C      -0.993320     -0.603482      2.337334
  O      -1.954062      0.449543      2.452175
  C      -3.012106      0.291500      3.383003
  O      -3.007547     -0.797675      4.147268
  C      -4.297680      0.877003      2.980870
  N      -5.350910      0.475585      3.709956
  C      -6.577094      0.844054      3.292938
  N      -6.897739      1.490244      2.183421
  C      -5.840743      1.976209      1.463351
  C      -6.107923      2.717614      0.285975
  C      -5.081652      3.329906     -0.403056
  C      -3.752592      3.227095      0.061565
  C      -3.453612      2.459175      1.171854
  C      -4.480469      1.781605      1.876971
  C      -4.165095     -0.986503      6.861745
  C      -5.325401     -0.467893      7.698698
  O      -5.616956      0.901384      7.309421
  C      -6.901283      1.286009      7.367869
  O      -7.843464      0.567203      7.655470
  C      -7.049325      2.760053      7.071109
  N      -6.141920      3.559666      7.616333
  C      -6.322832      4.894708      7.439550
  N      -7.296225      5.493749      6.782432
  C      -8.229538      4.681254      6.206354
  C      -9.301732      5.267524      5.491195
  C     -10.256442      4.465536      4.905208
  C     -10.169921      3.054850      4.996023
  C      -9.140632      2.453949      5.688613
  C      -8.153730      3.253624      6.319300
  H      -3.108481      3.565707      6.780196
  H      -4.198541      2.805452      5.631694
  H      -2.645549      5.223335      4.651100
  H      -3.955815      5.465410      5.829116
  H      -8.931855      4.200387      2.474761
  H      -8.238139      6.475246     -1.450942
  H      -6.310516      7.731380     -2.432867
  H      -4.205331      8.005895     -1.132708
  H      -4.005511      7.064192      1.150520
  H      -0.864969     -2.057238      3.944633
  H       0.700690     -1.379378      3.443588
  H      -1.440345     -1.463488      1.812028
  H      -0.222533     -0.162320      1.691015
  H      -7.407415      0.528486      3.934248
  H      -7.147881      2.820049     -0.025403
  H      -5.300515      3.923117     -1.293115
  H      -2.954121      3.753451     -0.464301
  H      -2.427012      2.372736      1.518179
  H      -4.489738     -1.066809      5.816490
  H      -3.941657     -2.010027      7.227830
  H      -6.215392     -1.092203      7.543862
  H      -5.100326     -0.446374      8.776315
  H      -5.570201      5.537542      7.906926
  H      -9.335189      6.355007      5.418631
  H     -11.082124      4.917423      4.352695
  H     -10.927157      2.438144      4.509775
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95
Coordinates from ORCA-job orca E -6596.435438606719
  N      -2.183742      2.657328      5.080970
  Mo     -2.098650      0.623821      5.314168
  N      -2.980906     -0.138291      6.899216
  C      -2.300984     -0.079134      8.188647
  C      -1.457373      1.181934      8.250014
  N      -0.699589      1.358624      6.980169
  C      -0.339207      2.787032      6.729769
  C      -0.853541      3.193349      5.339780
  C       0.471613      0.443276      6.914701
  C       0.821206      0.150449      5.464166
  N      -0.413318     -0.179067      4.758646
  H      -0.163624      2.817206      4.567273
  H      -0.830670      4.295732      5.253474
  H       0.749012      2.928361      6.823311
  H      -0.818381      3.400851      7.503999
  H       1.532249     -0.692818      5.432616
  H       1.331941      1.017766      5.000427
  H       0.176719     -0.499355      7.396154
  H       1.324427      0.867854      7.471780
  H      -3.021244     -0.041880      9.024361
  H      -1.687764     -0.988703      8.351976
  H      -2.130596      2.044059      8.342800
  H      -0.773804      1.175883      9.117864
  C      -3.276390      3.398954      5.692983
  C      -3.551095      4.767683      5.081388
  O      -4.547333      4.628711      4.030722
  C      -4.822714      5.760112      3.365989
  O      -4.234877      6.819496      3.516987
  C      -5.992760      5.593162      2.428992
  N      -7.013276      4.885333      2.885267
  C      -8.106244      4.800204      2.082622
  N      -8.270817      5.345697      0.893173
  C      -7.213401      6.054730      0.398519
  C      -7.309851      6.616787     -0.898232
  C      -6.240890      7.304804     -1.431779
  C      -5.043106      7.462052     -0.693355
  C      -4.922902      6.936220      0.575994
  C      -6.005416      6.222584      1.149607
  C      -0.350269     -1.129193      3.658845
  C      -0.995250     -0.612071      2.337286
  O      -1.953837      0.443073      2.449273
  C      -3.010779      0.289258      3.381889
  O      -3.008913     -0.798725      4.147547
  C      -4.295817      0.876628      2.979677
  N      -5.349765      0.475279      3.707626
  C      -6.575365      0.845517      3.290589
  N      -6.894791      1.493330      2.181663
  C      -5.836950      1.979373      1.462964
  C      -6.102672      2.723327      0.286868
  C      -5.075138      3.336075     -0.400024
  C      -3.746491      3.230941      0.065178
  C      -3.448921      2.460418      1.174081
  C      -4.477044      1.782706      1.877014
  C      -4.165436     -0.986600      6.862861
  C      -5.324752     -0.466359      7.700297
  O      -5.616602      0.902231      7.308747
  C      -6.900946      1.286308      7.368219
  O      -7.842487      0.566923      7.656533
  C      -7.050263      2.760143      7.070894
  N      -6.142045      3.560317      7.613830
  C      -6.324060      4.895249      7.437378
  N      -7.299117      5.493675      6.782350
  C      -8.232803      4.680728      6.207616
  C      -9.305846      5.266252      5.493069
  C     -10.260491      4.463659      4.907820
  C     -10.173509      3.053064      4.999349
  C      -9.143490      2.452851      5.691447
  C      -8.156255      3.253187      6.320846
  H      -3.108928      3.563575      6.779726
  H      -4.199341      2.803100      5.631111
  H      -2.646405      5.223241      4.654990
  H      -3.960346      5.462544      5.829872
  H      -8.932392      4.205178      2.478660
  H      -8.239736      6.474481     -1.450315
  H      -6.313109      7.730862     -2.434048
  H      -4.207055      8.006112     -1.135633
  H      -4.004675      7.063342      1.147082
  H      -0.859819     -2.060292      3.948786
  H       0.702913     -1.378345      3.444091
  H      -1.445278     -1.474436      1.818503
  H      -0.225611     -0.175825      1.686348
  H      -7.406240      0.529591      3.931087
  H      -7.142327      2.827129     -0.025109
  H      -5.292778      3.931620     -1.288816
  H      -2.947188      3.757775     -0.458923
  H      -2.422621      2.372067      1.520924
  H      -4.491332     -1.067507      5.818073
  H      -3.941979     -2.009783      7.229838
  H      -6.214815     -1.091034      7.547028
  H      -5.099326     -0.443240      8.777744
  H      -5.571141      5.538473      7.903759
  H      -9.339919      6.353696      5.420176
  H     -11.086620      4.914984      4.355539
  H     -10.930984      2.435882      4.514074
  H      -9.088042      1.368745      5.773585
95
Coordinates from ORCA-job orca E -6596.435442927103
  N      -2.190410      2.658908      5.080067
  Mo     -2.100311      0.624586      5.310675
  N      -2.982255     -0.143909      6.893145
  C      -2.305056     -0.084471      8.184126
  C      -1.465032      1.178876      8.248954
  N      -0.706221      1.360115      6.980499
  C      -0.349457      2.789880      6.733308
  C      -0.861571      3.196550      5.342513
  C       0.467546      0.448446      6.914698
  C       0.820715      0.161241      5.464035
  N      -0.411421     -0.169165      4.754607
  H      -0.169770      2.821552      4.571172
  H      -0.839689      4.299041      5.256532
  H       0.738035      2.934753      6.829703
  H      -0.832645      3.401223      7.507013
  H       1.534322     -0.679802      5.431394
  H       1.329694      1.031189      5.003453
  H       0.174844     -0.496534      7.392866
  H       1.318333      0.874162      7.474039
  H      -3.027294     -0.049877      9.018229
  H      -1.690078     -0.992736      8.347942
  H      -2.140835      2.038864      8.342667
  H      -0.782590      1.173071      9.117699
  C      -3.284911      3.395905      5.694194
  C      -3.561454      4.765820      5.086241
  O      -4.554869      4.628119      4.032632
  C      -4.829840      5.760077      3.368976
  O      -4.239275      6.818267      3.517446
  C      -5.996783      5.592822      2.427977
  N      -7.022087      4.892575      2.885170
  C      -8.113184      4.808600      2.079656
  N      -8.271067      5.347152      0.886356
  C      -7.209037      6.049330      0.391455
  C      -7.298977      6.605157     -0.908249
  C      -6.226295      7.288250     -1.440870
  C      -5.031025      7.446033     -0.698593
  C      -4.916836      6.925100      0.573406
  C      -6.003172      6.216534      1.145811
  C      -0.343661     -1.118974      3.654807
  C      -0.989790     -0.604270      2.332836
  O      -1.951768      0.447766      2.444816
  C      -3.008042      0.290137      3.377239
  O      -3.004919     -0.799027      4.140809
  C      -4.295182      0.874662      2.976347
  N      -5.347224      0.468674      3.704352
  C      -6.574306      0.835928      3.289623
  N      -6.896865      1.484694      2.182083
  C      -5.841172      1.974932      1.463106
  C      -6.110189      2.720032      0.288464
  C      -5.084843      3.337382     -0.397803
  C      -3.755570      3.235613      0.066143
  C      -3.454567      2.463872      1.173348
  C      -4.480124      1.781742      1.875493
  C      -4.166308     -0.992610      6.855397
  C      -5.326581     -0.473114      7.692019
  O      -5.616112      0.896231      7.301053
  C      -6.897608      1.286379      7.375249
  O      -7.839604      0.571706      7.673866
  C      -7.043571      2.760674      7.079109
  N      -6.133671      3.558018      7.623303
  C      -6.313445      4.893685      7.449710
  N      -7.286846      5.495046      6.795147
  C      -8.221530      4.685049      6.217906
  C      -9.292080      5.273465      5.501924
  C     -10.247433      4.473422      4.914347
  C     -10.164317      3.062564      5.005602
  C      -9.136808      2.459589      5.698964
  C      -8.148518      3.257350      6.329911
  H      -3.118026      3.558657      6.781319
  H      -4.206358      2.797868      5.630169
  H      -2.656229      5.223472      4.663061
  H      -3.973915      5.458021      5.835312
  H      -8.943519      4.220126      2.476816
  H      -8.227133      6.462649     -1.463170
  H      -6.293675      7.710072     -2.445239
  H      -4.192293      7.986651     -1.139943
  H      -4.000076      7.051598      1.147096
  H      -0.849887     -2.052101      3.943840
  H       0.710718     -1.363658      3.440729
  H      -1.436333     -1.468478      1.814140
  H      -0.221178     -0.165130      1.682702
  H      -7.403252      0.516859      3.931218
  H      -7.150404      2.820881     -0.022613
  H      -5.305052      3.934533     -1.284870
  H      -2.958387      3.766344     -0.457221
  H      -2.427739      2.377946      1.519241
  H      -4.491725     -1.072326      5.810383
  H      -3.942524     -2.015795      7.222082
  H      -6.216721     -1.097001      7.535631
  H      -5.104346     -0.452484      8.770144
  H      -5.559940      5.534541      7.918433
  H      -9.323762      6.361023      5.429697
  H     -11.071393      4.926958      4.360678
  H     -10.922692      2.447558      4.518977
  H      -9.084046      1.375197      5.780310
95
Coordinates from ORCA-job orca E -6596.435447013841
  N      -2.187466      2.658849      5.077203
  Mo     -2.099410      0.624302      5.309667
  N      -2.983405     -0.142057      6.892188
  C      -2.307257     -0.081582      8.183697
  C      -1.465946      1.180994      8.247968
  N      -0.705922      1.360210      6.980000
  C      -0.347374      2.789250      6.731327
  C      -0.857964      3.194883      5.339703
  C       0.466655      0.446913      6.915796
  C       0.821083      0.158051      5.465756
  N      -0.410711     -0.170091      4.754500
  H      -0.166350      2.817826      4.569226
  H      -0.834326      4.297226      5.252355
  H       0.740184      2.933177      6.828536
  H      -0.830568      3.402075      7.503849
  H       1.532894     -0.684553      5.434672
  H       1.332515      1.026591      5.005260
  H       0.172235     -0.497270      7.394478
  H       1.317564      0.871793      7.475632
  H      -3.030144     -0.045353      9.017192
  H      -1.693265     -0.990219      8.349163
  H      -2.140789      2.041887      8.340504
  H      -0.784215      1.175083      9.117286
  C      -3.280833      3.396801      5.692327
  C      -3.557820      4.766546      5.084222
  O      -4.552134      4.628321      4.031623
  C      -4.829175      5.760350      3.369063
  O      -4.240428      6.819436      3.518374
  C      -5.997404      5.592304      2.429818
  N      -7.019739      4.887547      2.886733
  C      -8.111269      4.801090      2.082094
  N      -8.272248      5.341301      0.889884
  C      -7.213026      6.047735      0.395100
  C      -7.305663      6.604580     -0.904010
  C      -6.235313      7.291046     -1.436938
  C      -5.039786      7.451375     -0.695591
  C      -4.923076      6.929703      0.575846
  C      -6.006995      6.217740      1.148589
  C      -0.342360     -1.122247      3.656710
  C      -0.990761     -0.612093      2.333794
  O      -1.949945      0.442614      2.443184
  C      -3.006168      0.288767      3.376483
  O      -3.005182     -0.799672      4.141338
  C      -4.291932      0.876068      2.974902
  N      -5.345151      0.474538      3.703624
  C      -6.571083      0.845882      3.288869
  N      -6.891650      1.495167      2.181055
  C      -5.834436      1.980556      1.461018
  C      -6.101061      2.725066      0.285475
  C      -5.073554      3.336921     -0.402454
  C      -3.744442      3.230347      0.060818
  C      -3.445994      2.459162      1.169122
  C      -4.473993      1.782466      1.872969
  C      -4.167184     -0.991144      6.854187
  C      -5.328475     -0.471702      7.689448
  O      -5.618452      0.897510      7.298224
  C      -6.899791      1.287663      7.375259
  O      -7.841153      0.572883      7.675541
  C      -7.046786      2.761955      7.079573
  N      -6.137464      3.559781      7.623991
  C      -6.318411      4.895413      7.450938
  N      -7.292206      5.496168      6.796385
  C      -8.226435      4.685568      6.219200
  C      -9.297657      5.273257      5.503648
  C     -10.252832      4.472558      4.916633
  C     -10.168924      3.061750      5.008101
  C      -9.140770      2.459502      5.701142
  C      -8.152420      3.257939      6.331074
  H      -3.112754      3.559964      6.779236
  H      -4.202614      2.799186      5.629719
  H      -2.653067      5.224423      4.660328
  H      -3.969870      5.458754      5.833584
  H      -8.939447      4.209539      2.479259
  H      -8.233861      6.459877     -1.458302
  H      -6.304702      7.713555     -2.440888
  H      -4.202892      7.994625     -1.137215
  H      -4.006189      7.058250      1.148889
  H      -0.846490     -2.055786      3.948323
  H       0.712337     -1.365353      3.442488
  H      -1.440639     -1.477660      1.820377
  H      -0.222709     -0.177907      1.679673
  H      -7.400894      0.530960      3.931335
  H      -7.141004      2.830011     -0.025089
  H      -5.291826      3.933647     -1.290305
  H      -2.945358      3.756776     -0.464005
  H      -2.419286      2.369311      1.514329
  H      -4.491573     -1.072022      5.808923
  H      -3.943372     -2.013884      7.222088
  H      -6.218145     -1.096069      7.532277
  H      -5.107347     -0.450876      8.767799
  H      -5.565023      5.536720      7.919215
  H      -9.330111      6.360788      5.431356
  H     -11.077383      4.925548      4.363375
  H     -10.927289      2.446259      4.522083
  H      -9.087431      1.375160      5.782846
95
Coordinates from ORCA-job orca E -6596.435449083921
  N      -2.188976      2.658999      5.075491
  Mo     -2.099994      0.624403      5.309154
  N      -2.984237     -0.141771      6.891784
  C      -2.308468     -0.080282      8.183394
  C      -1.467762      1.182679      8.247562
  N      -0.707402      1.361985      6.979796
  C      -0.349573      2.791020      6.730431
  C      -0.859736      3.195493      5.338344
  C       0.465525      0.449031      6.916006
  C       0.820749      0.159889      5.466094
  N      -0.410550     -0.167862      4.753587
  H      -0.167717      2.818127      4.568406
  H      -0.836488      4.297797      5.250328
  H       0.737892      2.935517      6.828072
  H      -0.833289      3.404055      7.502454
  H       1.532182     -0.683043      5.435674
  H       1.333015      1.028217      5.006131
  H       0.171267     -0.495076      7.394935
  H       1.316154      0.874194      7.476089
  H      -3.031634     -0.044170      9.016679
  H      -1.693952     -0.988469      8.349469
  H      -2.142926      2.043361      8.339727
  H      -0.786297      1.177159      9.117091
  C      -3.283078      3.396038      5.690613
  C      -3.559952      4.766589      5.084001
  O      -4.554134      4.629855      4.031062
  C      -4.829610      5.762361      3.368572
  O      -4.240909      6.821207      3.519850
  C      -5.997652      5.595883      2.428769
  N      -7.020507      4.891049      2.884386
  C      -8.111292      4.804914      2.078695
  N      -8.271168      5.345935      0.886654
  C      -7.211277      6.052156      0.392999
  C      -7.302560      6.609323     -0.906140
  C      -6.231245      7.294881     -1.438252
  C      -5.036107      7.454165     -0.696020
  C      -4.920786      6.932454      0.575526
  C      -6.005759      6.221494      1.147557
  C      -0.341064     -1.121164      3.656875
  C      -0.991602     -0.613981      2.333645
  O      -1.950945      0.440563      2.442100
  C      -3.006401      0.287284      3.376385
  O      -3.004517     -0.801043      4.141634
  C      -4.292519      0.874527      2.975847
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  C      -6.104830      2.722324      0.287543
  C      -5.078461      3.334700     -0.401493
  C      -3.748833      3.228771      0.060463
  C      -3.448968      2.457854      1.168551
  C      -4.475884      1.780719      1.873730
  C      -4.166653     -0.992719      6.853102
  C      -5.329417     -0.475061      7.687277
  O      -5.619217      0.894573      7.297234
  C      -6.899308      1.287042      7.381865
  O      -7.840028      0.574349      7.688961
  C      -7.045776      2.761069      7.085192
  N      -6.136749      3.559169      7.629816
  C      -6.316894      4.894677      7.454295
  N      -7.289012      5.494872      6.796655
  C      -8.222793      4.683686      6.219379
  C      -9.292252      5.270565      5.500617
  C     -10.246992      4.469208      4.913708
  C     -10.164032      3.058519      5.008066
  C      -9.137355      2.457083      5.704028
  C      -8.149802      3.256279      6.334120
  H      -3.115988      3.557715      6.777884
  H      -4.204631      2.798285      5.626717
  H      -2.655106      5.225059      4.661066
  H      -3.972116      5.457941      5.834097
  H      -8.939978      4.213453      2.474920
  H      -8.230503      6.465424     -1.461078
  H      -6.299481      7.717451     -2.442268
  H      -4.198374      7.996603     -1.137085
  H      -4.004346      7.060519      1.149319
  H      -0.843108     -2.055509      3.949788
  H       0.713908     -1.362450      3.442192
  H      -1.441903     -1.480709      1.822663
  H      -0.224629     -0.180861      1.677511
  H      -7.400782      0.527969      3.934298
  H      -7.145111      2.826883     -0.022022
  H      -5.298090      3.931080     -1.289247
  H      -2.950436      3.755320     -0.465298
  H      -2.421913      2.368766      1.512821
  H      -4.489815     -1.074496      5.807533
  H      -3.941647     -2.015021      7.221505
  H      -6.218680     -1.099487      7.527969
  H      -5.109926     -0.455549      8.766030
  H      -5.564202      5.536381      7.923139
  H      -9.323916      6.357958      5.425942
  H     -11.070321      4.921554      4.358099
  H     -10.921970      2.442561      4.521976
  H      -9.084561      1.372852      5.787885
95
Coordinates from ORCA-job orca E -6596.435449711958
  N      -2.188924      2.659532      5.075814
  Mo     -2.100110      0.624845      5.308802
  N      -2.985013     -0.142548      6.890578
  C      -2.310386     -0.081379      8.182832
  C      -1.469951      1.181703      8.248141
  N      -0.708796      1.361729      6.980989
  C      -0.351010      2.790924      6.732582
  C      -0.859995      3.196007      5.340245
  C       0.464137      0.448863      6.917301
  C       0.820798      0.161230      5.467434
  N      -0.409790     -0.165346      4.753029
  H      -0.167252      2.819024      4.570775
  H      -0.836659      4.298358      5.252715
  H       0.736349      2.935654      6.831131
  H      -0.835498      3.403451      7.504517
  H       1.532113     -0.681772      5.436781
  H       1.333668      1.029964      5.008934
  H       0.169357     -0.495755      7.394905
  H       1.314312      0.873357      7.478594
  H      -3.034327     -0.045640      9.015458
  H      -1.695944     -0.989566      8.349115
  H      -2.145379      2.042188      8.340211
  H      -0.789069      1.175975      9.118120
  C      -3.283659      3.396254      5.690252
  C      -3.560492      4.766607      5.083216
  O      -4.554419      4.629466      4.030055
  C      -4.829716      5.761665      3.367128
  O      -4.240560      6.820403      3.517483
  C      -5.997726      5.594975      2.427301
  N      -7.021144      4.891354      2.883514
  C      -8.112289      4.806122      2.078146
  N      -8.271876      5.346624      0.885866
  C      -7.211412      6.051597      0.391651
  C      -7.302434      6.608344     -0.907666
  C      -6.230602      7.292788     -1.440190
  C      -5.035270      7.451476     -0.698152
  C      -4.920250      6.930249      0.573619
  C      -6.005662      6.220231      1.145948
  C      -0.338912     -1.118200      3.655992
  C      -0.990116     -0.611394      2.332847
  O      -1.949932      0.442626      2.441682
  C      -3.005470      0.288336      3.375610
  O      -3.003269     -0.800552      4.140237
  C      -4.291867      0.875120      2.975142
  N      -5.343945      0.473734      3.705533
  C      -6.570624      0.844604      3.292543
  N      -6.893023      1.493015      2.184780
  C      -5.837081      1.978260      1.462830
  C      -6.105826      2.722032      0.287315
  C      -5.079824      3.333754     -0.402829
  C      -3.749890      3.227794      0.058175
  C      -3.449383      2.457496      1.166515
  C      -4.475919      1.780883      1.872792
  C      -4.167145     -0.993843      6.850767
  C      -5.330456     -0.477042      7.684667
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  C      -7.044705      2.760927      7.087368
  N      -6.135417      3.558515      7.632312
  C      -6.315112      4.894142      7.457187
  N      -7.286857      5.494851      6.799437
  C      -8.220925      4.684134      6.221923
  C      -9.290190      5.271492      5.503276
  C     -10.245346      4.470582      4.916418
  C     -10.162983      3.059841      5.010662
  C      -9.136494      2.457951      5.706497
  C      -8.148538      3.256713      6.336485
  H      -3.117179      3.558189      6.777577
  H      -4.204939      2.798095      5.625920
  H      -2.655427      5.224778      4.660407
  H      -3.973012      5.458254      5.832835
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  H      -8.230570      6.465042     -1.462431
  H      -6.298610      7.714966     -2.444387
  H      -4.197170      7.993083     -1.139536
  H      -4.003675      7.057912      1.147311
  H      -0.839830     -2.053287      3.948550
  H       0.716393     -1.358033      3.441400
  H      -1.440065     -1.478341      1.821937
  H      -0.223541     -0.177781      1.676594
  H      -7.399547      0.529289      3.935905
  H      -7.146331      2.826702     -0.021443
  H      -5.300033      3.929642     -1.290769
  H      -2.951745      3.753815     -0.468493
  H      -2.422129      2.368362      1.510176
  H      -4.489928     -1.074755      5.805028
  H      -3.942022     -2.016337      7.218526
  H      -6.219611     -1.101263      7.523843
  H      -5.112194     -0.458743      8.763695
  H      -5.562410      5.535442      7.926572
  H      -9.321411      6.358908      5.428759
  H     -11.068558      4.923309      4.360950
  H     -10.921273      2.444222      4.524695
  H      -9.084224      1.373683      5.790393
