97
Coordinates from ORCA-job orca E -6477.434329491911
  N      -4.638728      3.599312      5.119316
  Mo     -3.956368      1.810935      4.680588
  N      -4.489662      0.931504      6.344889
  C      -3.605303      1.069143      7.487190
  C      -3.012992      2.484055      7.483944
  N      -2.475424      2.797070      6.148700
  C      -2.473082      4.246038      5.908935
  C      -3.915206      4.721017      5.657494
  C      -1.126465      2.236958      5.969538
  C      -1.085589      1.587778      4.573774
  N      -2.290432      0.795913      4.463017
  H      -3.910940      5.563334      4.947102
  H      -4.379133      5.081912      6.588582
  H      -1.879690      4.434100      5.009715
  H      -2.021671      4.783462      6.752270
  H      -0.174969      0.992414      4.457307
  H      -1.089594      2.368849      3.803603
  H      -0.955953      1.457155      6.715819
  H      -0.353354      3.002401      6.080389
  H      -4.142281      0.916261      8.431608
  H      -2.802646      0.317944      7.437638
  H      -3.823786      3.183326      7.700849
  H      -2.238340      2.589825      8.251754
  C      -5.729830      3.856586      4.244856
  C      -7.032482      4.272914      4.950313
  C      -7.604621      3.062088      5.692735
  O      -7.660695      1.955017      4.790409
  C      -8.730322      1.957469      3.944903
  N      -9.907345      2.273386      4.471678
  C     -10.944164      2.331325      3.652544
  N     -10.934481      2.168540      2.359383
  C      -9.740129      1.901460      1.787959
  C      -9.652144      1.807458      0.395308
  C      -8.403827      1.575502     -0.158853
  C      -7.299918      1.484801      0.672966
  N      -7.335207      1.592579      2.002165
  C      -8.558233      1.772770      2.559407
  C      -2.054322     -0.615237      4.663857
  C      -1.470180     -1.294011      3.394395
  C      -2.454967     -2.229664      2.677048
  O      -2.350508     -2.159232      1.252208
  C      -2.882678     -1.109158      0.648884
  N      -3.378880     -0.112517      1.346043
  C      -4.002499      0.872026      0.683960
  N      -4.163505      0.975400     -0.598441
  C      -3.610572     -0.003662     -1.367068
  C      -3.706351      0.031648     -2.772205
  C      -3.133450     -0.986335     -3.491225
  C      -2.477445     -2.023321     -2.804456
  N      -2.376001     -2.083149     -1.500971
  C      -2.926368     -1.095194     -0.783660
  C      -5.731400      0.276412      6.655216
  C      -5.664114     -1.270275      6.755426
  C      -6.832241     -1.916173      6.010252
  O      -6.609857     -1.787843      4.598719
  C      -7.569685     -1.270128      3.791615
  N      -8.710683     -0.843874      4.292466
  C      -9.667242     -0.547039      3.421556
  N      -9.671345     -0.769739      2.136726
  C      -8.486779     -1.136563      1.593890
  C      -8.374867     -1.373168      0.216522
  C      -7.155974     -1.821508     -0.273745
  C      -6.091165     -1.958127      0.598738
  N      -6.147529     -1.703858      1.904399
  C      -7.342187     -1.330689      2.393817
  H      -5.470165      4.621167      3.479906
  H      -5.904782      2.887218      3.748612
  H      -6.859558      5.088178      5.653289
  H      -7.754289      4.608279      4.199511
  H      -8.600308      3.263796      6.095829
  H      -6.926721      2.755329      6.492614
  H     -11.895600      2.568424      4.111638
  H     -10.542501      1.899169     -0.204987
  H      -8.270753      1.484256     -1.225362
  H      -6.319711      1.319980      0.252976
  H      -1.351068     -0.774876      5.494274
  H      -3.006427     -1.092097      4.923871
  H      -0.570143     -1.853502      3.643809
  H      -1.189837     -0.503215      2.695072
  H      -3.492417     -2.001647      2.953227
  H      -2.243621     -3.276845      2.900795
  H      -4.407299      1.656272      1.295793
  H      -4.218377      0.858976     -3.239208
  H      -3.176732     -0.998046     -4.568419
  H      -2.013666     -2.838443     -3.342159
  H      -6.440189      0.520001      5.861403
  H      -6.145452      0.660837      7.601218
  H      -4.734900     -1.625813      6.303016
  H      -5.688461     -1.601436      7.792073
  H      -7.785740     -1.448350      6.267561
  H      -6.883364     -2.989426      6.222958
  H     -10.592875     -0.198171      3.851901
  H      -9.235963     -1.246297     -0.420243
  H      -7.031491     -2.054486     -1.319444
  H      -5.129173     -2.306833      0.242688
  N      -5.288559      1.059993      3.197937
  H      -5.925885      0.700740      2.488632
97
Coordinates from ORCA-job orca E -6477.483306552860
  N      -4.629075      3.636840      5.225362
  Mo     -3.934716      1.858141      4.738847
  N      -4.477764      0.922356      6.367319
  C      -3.598401      1.036534      7.521056
  C      -3.017796      2.456698      7.567805
  N      -2.470861      2.816337      6.243403
  C      -2.473217      4.275098      6.045324
  C      -3.911721      4.746625      5.799831
  C      -1.112738      2.271725      6.051007
  C      -1.063260      1.670519      4.633669
  N      -2.261342      0.862640      4.491307
  H      -3.910029      5.609801      5.114153
  H      -4.382127      5.077833      6.740439
  H      -1.873884      4.491670      5.154392
  H      -2.027803      4.790447      6.907465
  H      -0.145134      1.087920      4.497864
  H      -1.072199      2.479123      3.890276
  H      -0.935852      1.469252      6.773690
  H      -0.347035      3.042753      6.189985
  H      -4.141742      0.850399      8.456980
  H      -2.787593      0.293100      7.454924
  H      -3.836195      3.144223      7.800485
  H      -2.248302      2.545018      8.345486
  C      -5.728249      3.933622      4.354618
  C      -7.036078      4.335720      5.081320
  C      -7.622765      3.115209      5.788693
  O      -7.741334      2.049780      4.839694
  C      -8.878312      2.094025      4.080199
  N     -10.005846      2.337213      4.735109
  C     -11.133359      2.401992      4.027592
  N     -11.259545      2.308554      2.728038
  C     -10.119119      2.115942      2.025473
  C     -10.170982      2.077678      0.623173
  C      -8.983218      1.907193     -0.066347
  C      -7.789149      1.828608      0.646523
  N      -7.701501      1.881661      1.971828
  C      -8.855015      1.993587      2.666990
  C      -1.984887     -0.551977      4.645461
  C      -1.368978     -1.205819      3.372611
  C      -2.272827     -2.207525      2.624057
  O      -2.140300     -2.168912      1.191075
  C      -2.760347     -1.234823      0.480781
  N      -3.457572     -0.276095      1.051669
  C      -4.163841      0.546478      0.250186
  N      -4.225331      0.525271     -1.052135
  C      -3.464661     -0.413138     -1.683324
  C      -3.440125     -0.503630     -3.091241
  C      -2.662962     -1.476663     -3.672873
  C      -1.924296     -2.347891     -2.847687
  N      -1.930072     -2.289853     -1.533700
  C      -2.681755     -1.339253     -0.950585
  C      -5.728572      0.246614      6.639368
  C      -5.682783     -1.308741      6.705236
  C      -6.850652     -1.941449      5.938772
  O      -6.622168     -1.812218      4.524745
  C      -7.561546     -1.280406      3.709017
  N      -8.703536     -0.821776      4.187685
  C      -9.641944     -0.485914      3.292685
  N      -9.619196     -0.688950      1.997838
  C      -8.428963     -1.089875      1.478957
  C      -8.282129     -1.295132      0.094748
  C      -7.068470     -1.774018     -0.371990
  C      -6.027923     -1.971616      0.529959
  N      -6.110404     -1.742386      1.838854
  C      -7.307623     -1.337786      2.308469
  H      -5.466038      4.722898      3.617648
  H      -5.911216      2.989743      3.822981
  H      -6.833893      5.125132      5.810443
  H      -7.768168      4.709466      4.356323
  H      -8.605424      3.305893      6.230536
  H      -6.922488      2.774691      6.556885
  H     -12.040591      2.579106      4.598878
  H     -11.125545      2.156723      0.121134
  H      -8.965130      1.849270     -1.144698
  H      -6.839105      1.713670      0.130143
  H      -1.275233     -0.693328      5.475338
  H      -2.918208     -1.069834      4.898136
  H      -0.447526     -1.727386      3.638658
  H      -1.112717     -0.397321      2.682333
  H      -3.335551     -2.069777      2.865349
  H      -1.973371     -3.228856      2.872551
  H      -4.754890      1.298169      0.755064
  H      -4.027008      0.198555     -3.670096
  H      -2.610021     -1.578622     -4.748828
  H      -1.300500     -3.124461     -3.278267
  H      -6.426100      0.516125      5.842391
  H      -6.151745      0.609142      7.591030
  H      -4.749515     -1.667825      6.258993
  H      -5.725377     -1.656413      7.739272
  H      -7.802838     -1.466980      6.195880
  H      -6.912501     -3.017559      6.140837
  H     -10.566655     -0.089685      3.704445
  H      -9.117533     -1.111581     -0.567929
  H      -6.921616     -1.983917     -1.423563
  H      -5.067598     -2.346074      0.187909
  N      -5.209559      1.152133      3.283005
  H      -5.833048      0.801306      2.559149
97
Coordinates from ORCA-job orca E -6477.525683618871
  N      -4.577083      3.687631      5.239229
  Mo     -3.903664      1.894927      4.750324
  N      -4.482120      0.940511      6.355051
  C      -3.608383      1.043149      7.520617
  C      -3.018113      2.456556      7.598832
  N      -2.446574      2.826094      6.282609
  C      -2.424288      4.291856      6.095557
  C      -3.848286      4.782995      5.834201
  C      -1.086658      2.263275      6.099169
  C      -1.026971      1.679638      4.676398
  N      -2.239104      0.882877      4.510156
  H      -3.826181      5.651930      5.155430
  H      -4.327758      5.113885      6.772684
  H      -1.807474      4.505848      5.213153
  H      -1.980317      4.793548      6.968947
  H      -0.113746      1.085127      4.542861
  H      -1.013437      2.498404      3.941413
  H      -0.929542      1.450126      6.817588
  H      -0.312384      3.025328      6.258189
  H      -4.166422      0.847270      8.447380
  H      -2.799030      0.295256      7.455071
  H      -3.832863      3.151660      7.830804
  H      -2.256242      2.527498      8.388866
  C      -5.673029      4.025658      4.354029
  C      -6.983975      4.440883      5.071984
  C      -7.578504      3.211875      5.750297
  O      -7.680063      2.157682      4.775495
  C      -8.806825      2.132029      4.001699
  N      -9.959973      2.269144      4.636948
  C     -11.090225      2.216192      3.909912
  N     -11.197028      2.097509      2.603750
  C     -10.028908      2.007645      1.919012
  C     -10.054769      1.920747      0.512869
  C      -8.851581      1.834562     -0.157304
  C      -7.656305      1.892105      0.573135
  N      -7.592899      1.991845      1.895601
  C      -8.760118      2.018524      2.579710
  C      -2.002121     -0.545592      4.651785
  C      -1.396695     -1.220289      3.384899
  C      -2.343932     -2.186597      2.642651
  O      -2.214492     -2.164775      1.203894
  C      -2.795667     -1.199373      0.499091
  N      -3.428484     -0.205301      1.085373
  C      -4.102187      0.659406      0.292087
  N      -4.187792      0.647019     -1.017945
  C      -3.486130     -0.336209     -1.658610
  C      -3.486959     -0.426656     -3.069280
  C      -2.772166     -1.441792     -3.666774
  C      -2.066873     -2.358082     -2.854531
  N      -2.047910     -2.304448     -1.532783
  C      -2.741722     -1.309413     -0.936776
  C      -5.742785      0.258375      6.618272
  C      -5.675509     -1.300844      6.682094
  C      -6.829007     -1.987737      5.940037
  O      -6.635862     -1.873209      4.517918
  C      -7.626906     -1.403107      3.740219
  N      -8.781285     -1.015741      4.257269
  C      -9.774849     -0.716808      3.389491
  N      -9.770699     -0.885600      2.081348
  C      -8.566226     -1.210012      1.525572
  C      -8.432309     -1.352600      0.126955
  C      -7.204123     -1.741240     -0.379973
  C      -6.124769     -1.916985      0.499849
  N      -6.195447     -1.742148      1.815888
  C      -7.407559     -1.422184      2.325631
  H      -5.387163      4.816659      3.631033
  H      -5.878082      3.102419      3.806891
  H      -6.782059      5.219453      5.819104
  H      -7.704236      4.837888      4.343928
  H      -8.564575      3.379715      6.197443
  H      -6.874359      2.863260      6.514377
  H     -12.020355      2.309654      4.473426
  H     -11.010553      1.889862     -0.002263
  H      -8.815819      1.731016     -1.236001
  H      -6.690842      1.845117      0.065730
  H      -1.307769     -0.708344      5.492476
  H      -2.954824     -1.036581      4.890788
  H      -0.493109     -1.775554      3.659097
  H      -1.104577     -0.423811      2.690910
  H      -3.399589     -1.997548      2.886881
  H      -2.090527     -3.220895      2.896763
  H      -4.646622      1.444037      0.814857
  H      -4.045384      0.310919     -3.640931
  H      -2.742169     -1.543680     -4.748701
  H      -1.492367     -3.168728     -3.303634
  H      -6.445830      0.529311      5.823970
  H      -6.163647      0.619202      7.572736
  H      -4.733053     -1.636966      6.230162
  H      -5.704128     -1.646488      7.721670
  H      -7.797802     -1.547638      6.206052
  H      -6.843241     -3.063465      6.160823
  H     -10.710432     -0.352044      3.836300
  H      -9.292745     -1.177681     -0.516193
  H      -7.065727     -1.896289     -1.447052
  H      -5.143875     -2.216671      0.123115
  N      -5.105407      1.242192      3.351628
  H      -5.721651      0.902587      2.613837
97
Coordinates from ORCA-job orca E -6477.556782274905
  N      -4.553425      3.688577      5.219395
  Mo     -3.895642      1.879554      4.747639
  N      -4.487756      0.934451      6.348745
  C      -3.610159      1.046995      7.516578
  C      -3.011722      2.455008      7.595165
  N      -2.429807      2.816076      6.276351
  C      -2.393440      4.284871      6.078284
  C      -3.810977      4.782137      5.809998
  C      -1.067936      2.240406      6.094014
  C      -1.012645      1.657436      4.673638
  N      -2.233591      0.862805      4.506259
  H      -3.782638      5.646592      5.125307
  H      -4.290279      5.123473      6.746667
  H      -1.770502      4.485569      5.194960
  H      -1.943859      4.788346      6.949602
  H      -0.103245      1.054871      4.537040
  H      -0.990683      2.476680      3.937531
  H      -0.917680      1.428424      6.817453
  H      -0.288505      2.999860      6.253587
  H      -4.174343      0.856999      8.442044
  H      -2.802913      0.294571      7.457270
  H      -3.821956      3.159495      7.821367
  H      -2.251052      2.524240      8.388771
  C      -5.658520      4.052484      4.332152
  C      -6.961958      4.485948      5.052015
  C      -7.592376      3.274552      5.735846
  O      -7.730585      2.205915      4.769526
  C      -8.849157      2.177330      3.997048
  N     -10.011687      2.335264      4.605268
  C     -11.136569      2.267676      3.851915
  N     -11.219630      2.116933      2.541893
  C     -10.030807      2.002005      1.887194
  C     -10.018521      1.871283      0.479410
  C      -8.804362      1.754662     -0.159373
  C      -7.615981      1.823270      0.599686
  N      -7.585198      1.961780      1.918489
  C      -8.772150      2.022052      2.574580
  C      -2.028454     -0.572676      4.645397
  C      -1.437140     -1.251237      3.376699
  C      -2.424784     -2.178547      2.643281
  O      -2.297847     -2.153103      1.200615
  C      -2.850195     -1.149115      0.523435
  N      -3.432242     -0.144664      1.147664
  C      -4.083320      0.768980      0.384088
  N      -4.192518      0.796196     -0.930158
  C      -3.538461     -0.204202     -1.602206
  C      -3.564581     -0.260107     -3.015747
  C      -2.901243     -1.289440     -3.651678
  C      -2.219502     -2.257015     -2.875077
  N      -2.175283     -2.240756     -1.547753
  C      -2.821233     -1.228933     -0.917162
  C      -5.755847      0.258433      6.607325
  C      -5.691168     -1.296751      6.697845
  C      -6.837452     -1.993069      5.966373
  O      -6.625571     -1.915910      4.540235
  C      -7.593939     -1.455266      3.741070
  N      -8.745262     -1.015810      4.222324
  C      -9.721701     -0.716486      3.322166
  N      -9.698271     -0.925649      2.016227
  C      -8.489794     -1.309625      1.497477
  C      -8.328230     -1.501016      0.103865
  C      -7.104719     -1.938521     -0.365026
  C      -6.040674     -2.121076      0.546158
  N      -6.134825     -1.905301      1.852147
  C      -7.349688     -1.532271      2.327206
  H      -5.360350      4.836830      3.610423
  H      -5.891565      3.144727      3.782011
  H      -6.745417      5.262425      5.801864
  H      -7.671211      4.900098      4.320189
  H      -8.573937      3.471764      6.184643
  H      -6.899082      2.906319      6.503255
  H     -12.079340      2.379327      4.396658
  H     -10.965873      1.831307     -0.057451
  H      -8.748115      1.614802     -1.237386
  H      -6.638414      1.750479      0.111279
  H      -1.343083     -0.752271      5.491330
  H      -2.994180     -1.041078      4.880482
  H      -0.545328     -1.831620      3.647888
  H      -1.121133     -0.461862      2.681921
  H      -3.470008     -1.946145      2.898509
  H      -2.213452     -3.225419      2.889750
  H      -4.589830      1.564619      0.940427
  H      -4.102630      0.515876     -3.561691
  H      -2.893286     -1.364766     -4.739659
  H      -1.686397     -3.079128     -3.361094
  H      -6.452518      0.526504      5.804209
  H      -6.180071      0.637273      7.553626
  H      -4.743427     -1.645463      6.261445
  H      -5.729716     -1.622082      7.746968
  H      -7.807740     -1.543001      6.215200
  H      -6.858005     -3.064287      6.212313
  H     -10.649486     -0.292855      3.738639
  H      -9.171406     -1.316741     -0.564028
  H      -6.948649     -2.128560     -1.427417
  H      -5.059418     -2.459811      0.195589
  N      -5.022508      1.256174      3.455727
  H      -5.642053      0.911662      2.718816
97
Coordinates from ORCA-job orca E -6477.571843533560
  N      -4.558670      3.672112      5.169242
  Mo     -3.904443      1.845764      4.736158
  N      -4.502062      0.913233      6.339550
  C      -3.620720      1.048102      7.505162
  C      -3.022005      2.455615      7.576773
  N      -2.429597      2.806361      6.258710
  C      -2.390692      4.273509      6.039427
  C      -3.807734      4.767970      5.753540
  C      -1.066284      2.225817      6.083056
  C      -1.012702      1.640322      4.667290
  N      -2.231203      0.840296      4.496031
  H      -3.774496      5.624160      5.058734
  H      -4.292627      5.122918      6.682649
  H      -1.760719      4.457121      5.157216
  H      -1.941260      4.787522      6.904948
  H      -0.104763      1.035341      4.527778
  H      -0.986742      2.457053      3.928719
  H      -0.919641      1.419974      6.814356
  H      -0.287905      2.987216      6.242461
  H      -4.189406      0.864077      8.429545
  H      -2.812540      0.296385      7.455764
  H      -3.830507      3.165915      7.791604
  H      -2.265181      2.530630      8.373839
  C      -5.669385      4.061065      4.284865
  C      -6.959669      4.501969      5.007033
  C      -7.601622      3.291930      5.681465
  O      -7.739420      2.233643      4.698819
  C      -8.851914      2.201686      3.937550
  N     -10.026357      2.313962      4.528494
  C     -11.133006      2.208479      3.750365
  N     -11.184664      2.063468      2.438597
  C      -9.977224      1.992592      1.808761
  C      -9.926413      1.850156      0.401978
  C      -8.697822      1.762320     -0.209663
  C      -7.525003      1.870065      0.574811
  N      -7.527495      2.016253      1.893184
  C      -8.736315      2.051554      2.517617
  C      -2.036298     -0.596896      4.632326
  C      -1.441134     -1.275282      3.367497
  C      -2.443660     -2.188394      2.643267
  O      -2.305838     -2.170483      1.199629
  C      -2.847416     -1.147265      0.541929
  N      -3.408834     -0.146986      1.193895
  C      -4.050272      0.792006      0.455716
  N      -4.173519      0.851999     -0.854948
  C      -3.540323     -0.146678     -1.550867
  C      -3.581131     -0.171963     -2.963968
  C      -2.940841     -1.197309     -3.627293
  C      -2.267157     -2.191338     -2.879037
  N      -2.208048     -2.207009     -1.553244
  C      -2.832136     -1.198373     -0.898436
  C      -5.764099      0.234751      6.604092
  C      -5.668156     -1.311008      6.721597
  C      -6.811486     -2.030045      6.023293
  O      -6.619648     -1.960297      4.590770
  C      -7.612574     -1.522010      3.813915
  N      -8.759730     -1.106805      4.318828
  C      -9.752785     -0.807891      3.439754
  N      -9.744396     -0.977607      2.131439
  C      -8.539552     -1.336561      1.590103
  C      -8.389977     -1.471562      0.188931
  C      -7.167878     -1.868092     -0.310916
  C      -6.089268     -2.072149      0.581037
  N      -6.173077     -1.910176      1.893826
  C      -7.387381     -1.571848      2.394374
  H      -5.359372      4.840257      3.564895
  H      -5.931854      3.167499      3.727067
  H      -6.742683      5.271423      5.764377
  H      -7.659270      4.929107      4.273051
  H      -8.582053      3.497492      6.130216
  H      -6.920456      2.897031      6.446816
  H     -12.088709      2.280546      4.277238
  H     -10.861641      1.775029     -0.152705
  H      -8.615529      1.607207     -1.285308
  H      -6.540061      1.818557      0.100903
  H      -1.360773     -0.779356      5.485967
  H      -3.006050     -1.056715      4.865117
  H      -0.554176     -1.861555      3.643558
  H      -1.111313     -0.493052      2.671175
  H      -3.482876     -1.933601      2.896808
  H      -2.257311     -3.239702      2.891764
  H      -4.539186      1.582066      1.036535
  H      -4.112301      0.623254     -3.488576
  H      -2.944713     -1.250438     -4.716525
  H      -1.753561     -3.009354     -3.391483
  H      -6.466606      0.487848      5.800538
  H      -6.186315      0.629044      7.544918
  H      -4.717988     -1.650712      6.282965
  H      -5.686486     -1.621208      7.776429
  H      -7.785253     -1.593380      6.281618
  H      -6.812608     -3.098425      6.281609
  H     -10.668392     -0.386680      3.876767
  H      -9.241709     -1.263446     -0.460072
  H      -7.018909     -2.008869     -1.382011
  H      -5.108985     -2.376154      0.201688
  N      -4.973349      1.229059      3.533515
  H      -5.598517      0.876701      2.801752
97
Coordinates from ORCA-job orca E -6477.579588530401
  N      -4.521852      3.687355      5.119644
  Mo     -3.915595      1.828243      4.736655
  N      -4.547505      0.925965      6.342141
  C      -3.672482      1.064481      7.512996
  C      -3.035863      2.455422      7.573775
  N      -2.413338      2.776563      6.261432
  C      -2.338008      4.238010      6.020042
  C      -3.740318      4.763529      5.706700
  C      -1.065280      2.156663      6.099996
  C      -1.019320      1.575131      4.684722
  N      -2.251343      0.801073      4.496599
  H      -3.675186      5.612153      5.004922
  H      -4.228610      5.142403      6.624557
  H      -1.691708      4.389485      5.143695
  H      -1.883424      4.753728      6.881971
  H      -0.126472      0.948314      4.541782
  H      -0.965634      2.394128      3.950249
  H      -0.946951      1.350319      6.835911
  H      -0.270065      2.899118      6.267398
  H      -4.256533      0.905479      8.432717
  H      -2.883220      0.292210      7.484353
  H      -3.824733      3.193616      7.766749
  H      -2.288874      2.518887      8.381247
  C      -5.623620      4.125689      4.243100
  C      -6.887058      4.603597      4.979050
  C      -7.561303      3.416607      5.668305
  O      -7.731615      2.341385      4.706661
  C      -8.853485      2.303767      3.967772
  N     -10.025012      2.431181      4.560767
  C     -11.130193      2.285234      3.789603
  N     -11.182156      2.087434      2.486608
  C      -9.975620      1.994128      1.857415
  C      -9.923504      1.774707      0.461096
  C      -8.694480      1.650631     -0.143688
  C      -7.521448      1.792425      0.634590
  N      -7.522910      2.005791      1.944347
  C      -8.736513      2.086619      2.558310
  C      -2.095777     -0.642868      4.604252
  C      -1.519375     -1.307102      3.325012
  C      -2.560257     -2.163958      2.589754
  O      -2.421265     -2.120902      1.145586
  C      -2.933644     -1.060485      0.523211
  N      -3.456797     -0.063598      1.212801
  C      -4.067900      0.921010      0.512613
  N      -4.198602      1.031135     -0.791925
  C      -3.605890      0.034732     -1.525503
  C      -3.658007      0.059301     -2.937883
  C      -3.059070     -0.964078     -3.640101
  C      -2.415203     -2.004815     -2.931733
  N      -2.346887     -2.068652     -1.609561
  C      -2.930559     -1.062922     -0.917103
  C      -5.824912      0.276408      6.589599
  C      -5.748294     -1.260190      6.773036
  C      -6.885747     -1.993784      6.086499
  O      -6.642571     -2.007130      4.657033
  C      -7.589144     -1.605743      3.802673
  N      -8.744836     -1.116509      4.210315
  C      -9.673664     -0.847194      3.257658
  N      -9.595411     -1.094494      1.966421
  C      -8.380506     -1.539630      1.523414
  C      -8.153000     -1.760440      0.144258
  C      -6.917367     -2.219804     -0.258776
  C      -5.903358     -2.410337      0.706552
  N      -6.061919     -2.177273      2.001511
  C      -7.289091     -1.767920      2.405809
  H      -5.284460      4.894258      3.525749
  H      -5.931155      3.251715      3.674354
  H      -6.648799      5.367389      5.735549
  H      -7.573225      5.053803      4.246127
  H      -8.530433      3.660712      6.122232
  H      -6.893212      3.001729      6.434338
  H     -12.085089      2.368559      4.315541
  H     -10.859317      1.670063     -0.087827
  H      -8.611756      1.431339     -1.208259
  H      -6.540409      1.708540      0.159377
  H      -1.432413     -0.861051      5.459453
  H      -3.078829     -1.077905      4.827418
  H      -0.650632     -1.926827      3.585691
  H      -1.162717     -0.522191      2.645652
  H      -3.585654     -1.868252      2.851903
  H      -2.422919     -3.228235      2.814512
  H      -4.526665      1.704999      1.124845
  H      -4.165195      0.889139     -3.431138
  H      -3.072858     -0.981075     -4.730097
  H      -1.935070     -2.821212     -3.477567
  H      -6.501995      0.517542      5.760616
  H      -6.263769      0.711497      7.504799
  H      -4.792211     -1.633616      6.377375
  H      -5.791064     -1.520405      7.840762
  H      -7.860660     -1.534273      6.294023
  H      -6.910248     -3.047288      6.398873
  H     -10.583068     -0.344749      3.607562
  H      -8.954053     -1.551955     -0.565355
  H      -6.706911     -2.418972     -1.309834
  H      -4.912919     -2.760398      0.401360
  N      -4.999878      1.209948      3.547092
  H      -5.635958      0.863697      2.819804
97
Coordinates from ORCA-job orca E -6477.586137990155
  N      -4.534405      3.654506      5.081462
  Mo     -3.908188      1.786345      4.754245
  N      -4.541116      0.887040      6.359292
  C      -3.673087      1.053816      7.532383
  C      -3.054656      2.452337      7.589362
  N      -2.414940      2.775348      6.285618
  C      -2.360724      4.233469      6.025327
  C      -3.763932      4.736454      5.680115
  C      -1.058725      2.170075      6.137220
  C      -0.996010      1.600767      4.720722
  N      -2.210671      0.805802      4.514354
  H      -3.693676      5.581466      4.974291
  H      -4.274187      5.119342      6.584652
  H      -1.701761      4.379589      5.157322
  H      -1.923365      4.767149      6.885731
  H      -0.094319      0.986567      4.572800
  H      -0.944688      2.425883      3.992369
  H      -0.938642      1.365260      6.874980
  H      -0.276307      2.924005      6.317495
  H      -4.264091      0.893118      8.448111
  H      -2.873860      0.291135      7.517959
  H      -3.851925      3.186433      7.764768
  H      -2.319917      2.528957      8.407597
  C      -5.634191      4.114511      4.209760
  C      -6.896581      4.575433      4.952722
  C      -7.586980      3.379618      5.612805
  O      -7.760588      2.322466      4.626593
  C      -8.881921      2.302284      3.886803
  N     -10.059179      2.427696      4.468311
  C     -11.154351      2.298780      3.678137
  N     -11.189605      2.122985      2.371503
  C      -9.975167      2.030034      1.755855
  C      -9.903255      1.832112      0.356178
  C      -8.666008      1.707532     -0.231357
  C      -7.504126      1.812265      0.569799
  N      -7.522929      1.999532      1.883650
  C      -8.747065      2.096147      2.475107
  C      -2.027751     -0.638364      4.599375
  C      -1.442000     -1.282770      3.314618
  C      -2.474198     -2.157078      2.587532
  O      -2.344303     -2.120142      1.138726
  C      -2.889720     -1.074063      0.516913
  N      -3.427482     -0.085930      1.209483
  C      -4.063325      0.885188      0.513204
  N      -4.210732      0.989836     -0.790017
  C      -3.607882      0.001235     -1.526455
  C      -3.677531      0.019414     -2.938807
  C      -3.067318     -0.994955     -3.644675
  C      -2.394470     -2.020245     -2.940460
  N      -2.308897     -2.078052     -1.619018
  C      -2.903959     -1.081174     -0.923209
  C      -5.809223      0.219697      6.601681
  C      -5.698674     -1.309759      6.799643
  C      -6.834687     -2.058410      6.132823
  O      -6.617930     -2.051856      4.697112
  C      -7.595582     -1.643186      3.882267
  N      -8.736281     -1.168724      4.344309
  C      -9.695529     -0.862832      3.434456
  N      -9.655516     -1.048245      2.131551
  C      -8.457498     -1.482715      1.633492
  C      -8.272119     -1.635892      0.238629
  C      -7.045320     -2.059584     -0.225971
  C      -6.001507     -2.295431      0.696976
  N      -6.125039     -2.140229      2.008247
  C      -7.340125     -1.756062      2.469662
  H      -5.284805      4.889905      3.505685
  H      -5.954483      3.257940      3.616286
  H      -6.669578      5.324106      5.728253
  H      -7.572978      5.044477      4.221813
  H      -8.556658      3.629419      6.062958
  H      -6.936764      2.934068      6.377272
  H     -12.116394      2.374290      4.193719
  H     -10.832770      1.750453     -0.208552
  H      -8.567053      1.510088     -1.299668
  H      -6.519167      1.723929      0.102678
  H      -1.364563     -0.848914      5.457373
  H      -3.001435     -1.094431      4.822262
  H      -0.560127     -1.887455      3.569310
  H      -1.099858     -0.489103      2.637876
  H      -3.502085     -1.876110      2.852819
  H      -2.322664     -3.219306      2.815270
  H      -4.531491      1.661199      1.131162
  H      -4.207415      0.837169     -3.429542
  H      -3.094145     -1.017476     -4.734895
  H      -1.905785     -2.828781     -3.491989
  H      -6.486508      0.445365      5.768354
  H      -6.258276      0.660981      7.510153
  H      -4.739252     -1.669155      6.398658
  H      -5.722308     -1.565386      7.870055
  H      -7.813277     -1.614764      6.358254
  H      -6.840675     -3.114922      6.436986
  H     -10.589827     -0.370779      3.835618
  H      -9.096828     -1.393149     -0.432916
  H      -6.862767     -2.196756     -1.292667
  H      -5.017100     -2.613456      0.339244
  N      -4.986914      1.128224      3.571374
  H      -5.620143      0.773154      2.845206
97
Coordinates from ORCA-job orca E -6477.591395395715
  N      -4.516485      3.663682      5.053430
  Mo     -3.911362      1.779486      4.779691
  N      -4.567828      0.890866      6.377705
  C      -3.713465      1.062608      7.560349
  C      -3.084762      2.455034      7.616698
  N      -2.416321      2.767614      6.324399
  C      -2.351694      4.221900      6.050966
  C      -3.740668      4.733076      5.673188
  C      -1.065078      2.148451      6.192411
  C      -0.988006      1.598453      4.771029
  N      -2.203006      0.813392      4.537960
  H      -3.644420      5.577460      4.969531
  H      -4.268629      5.123924      6.564271
  H      -1.674371      4.354052      5.194742
  H      -1.925488      4.761918      6.913313
  H      -0.089727      0.978924      4.620426
  H      -0.918670      2.432930      4.054448
  H      -0.965791      1.337257      6.926462
  H      -0.279680      2.894351      6.394473
  H      -4.318421      0.911975      8.469307
  H      -2.920114      0.293252      7.562814
  H      -3.875499      3.201089      7.771938
  H      -2.365462      2.527968      8.449506
  C      -5.604623      4.159333      4.188641
  C      -6.855502      4.617588      4.951157
  C      -7.541450      3.418250      5.604365
  O      -7.714012      2.362984      4.613922
  C      -8.847567      2.332241      3.890166
  N     -10.013766      2.474109      4.487886
  C     -11.123710      2.336382      3.715939
  N     -11.182252      2.135403      2.413369
  C      -9.978754      2.023512      1.778465
  C      -9.931475      1.803624      0.379905
  C      -8.704606      1.664240     -0.224531
  C      -7.529719      1.761954      0.559502
  N      -7.525569      1.965826      1.870750
  C      -8.738482      2.092441      2.477351
  C      -2.022744     -0.635818      4.585645
  C      -1.442396     -1.264642      3.290584
  C      -2.477176     -2.131807      2.556594
  O      -2.349719     -2.090048      1.104476
  C      -2.905731     -1.047566      0.484266
  N      -3.449117     -0.063954      1.178933
  C      -4.090572      0.905487      0.484205
  N      -4.241076      1.010618     -0.820417
  C      -3.636708      0.023471     -1.558241
  C      -3.711807      0.039979     -2.971174
  C      -3.099748     -0.972677     -3.679125
  C      -2.419142     -1.995080     -2.976534
  N      -2.328297     -2.051292     -1.654194
  C      -2.925613     -1.055537     -0.956253
  C      -5.843481      0.226526      6.596869
  C      -5.733120     -1.299065      6.818034
  C      -6.859130     -2.057216      6.142881
  O      -6.616459     -2.066571      4.709179
  C      -7.582752     -1.667883      3.876494
  N      -8.725737     -1.179371      4.319336
  C      -9.674400     -0.876009      3.393932
  N      -9.620199     -1.074702      2.091986
  C      -8.421469     -1.532681      1.613885
  C      -8.224913     -1.709955      0.222736
  C      -6.994531     -2.141233     -0.224849
  C      -5.960239     -2.372719      0.712178
  N      -6.097796     -2.208687      2.021470
  C      -7.314742     -1.808394      2.466293
  H      -5.237987      4.938171      3.497939
  H      -5.944954      3.322110      3.571947
  H      -6.625331      5.356103      5.736022
  H      -7.535640      5.100313      4.231833
  H      -8.509526      3.664633      6.060239
  H      -6.889432      2.968452      6.364881
  H     -12.077007      2.421618      4.247376
  H     -10.871429      1.725264     -0.168946
  H      -8.621295      1.458450     -1.292809
  H      -6.554481      1.656857      0.074386
  H      -1.362089     -0.859720      5.442507
  H      -2.996369     -1.095382      4.804370
  H      -0.560961     -1.874727      3.535450
  H      -1.098388     -0.462465      2.624559
  H      -3.505186     -1.850659      2.820692
  H      -2.328381     -3.195771      2.779168
  H      -4.560555      1.678713      1.106078
  H      -4.247794      0.854888     -3.461069
  H      -3.130948     -0.996969     -4.769728
  H      -1.929508     -2.801594     -3.531486
  H      -6.498119      0.443142      5.743398
  H      -6.315884      0.684056      7.486264
  H      -4.765939     -1.662752      6.439452
  H      -5.770429     -1.540900      7.891973
  H      -7.842284     -1.611766      6.344520
  H      -6.871963     -3.110976      6.456759
  H     -10.576366     -0.383768      3.782946
  H      -9.045472     -1.475520     -0.458046
  H      -6.800557     -2.291375     -1.288324
  H      -4.974057     -2.697814      0.364631
  N      -4.983726      1.120478      3.601776
  H      -5.616520      0.778940      2.870647
97
Coordinates from ORCA-job orca E -6477.595883202272
  N      -4.498371      3.656380      5.011883
  Mo     -3.914272      1.761633      4.798803
  N      -4.583410      0.890305      6.398052
  C      -3.742296      1.068897      7.587885
  C      -3.108608      2.457057      7.634934
  N      -2.419968      2.753292      6.350359
  C      -2.348390      4.201928      6.060081
  C      -3.724533      4.716896      5.652600
  C      -1.074381      2.122737      6.235116
  C      -0.980967      1.584861      4.811091
  N      -2.197435      0.811578      4.557276
  H      -3.605135      5.560369      4.951433
  H      -4.271264      5.114033      6.529168
  H      -1.655641      4.321256      5.214611
  H      -1.934688      4.752410      6.921802
  H      -0.085635      0.960705      4.663640
  H      -0.895174      2.424725      4.102831
  H      -0.995542      1.306806      6.965846
  H      -0.286172      2.860376      6.455772
  H      -4.355855      0.930275      8.493069
  H      -2.952841      0.295911      7.606183
  H      -3.894973      3.211408      7.770795
  H      -2.402120      2.532822      8.478530
  C      -5.573385      4.174816      4.150541
  C      -6.817201      4.631275      4.926605
  C      -7.507274      3.431833      5.573078
  O      -7.687042      2.384837      4.576935
  C      -8.831604      2.353310      3.869825
  N      -9.988434      2.509386      4.481242
  C     -11.109311      2.372960      3.724160
  N     -11.185564      2.161019      2.424873
  C      -9.991298      2.034727      1.774859
  C      -9.963665      1.804962      0.377659
  C      -8.744360      1.651580     -0.239656
  C      -7.560328      1.737169      0.531001
  N      -7.538489      1.947093      1.840888
  C      -8.742556      2.096482      2.458512
  C      -2.024592     -0.639775      4.574692
  C      -1.453460     -1.248050      3.268325
  C      -2.492690     -2.104037      2.530927
  O      -2.363036     -2.053784      1.079928
  C      -2.925963     -1.013510      0.463807
  N      -3.476492     -0.035310      1.160322
  C      -4.120317      0.933995      0.466706
  N      -4.267881      1.040875     -0.838234
  C      -3.660408      0.057319     -1.577376
  C      -3.735539      0.075295     -2.990147
  C      -3.120324     -0.934494     -3.699005
  C      -2.436461     -1.955515     -2.997270
  N      -2.345693     -2.012584     -1.675332
  C      -2.946197     -1.019515     -0.976252
  C      -5.860845      0.224471      6.604274
  C      -5.744484     -1.296256      6.848656
  C      -6.863492     -2.067700      6.175957
  O      -6.610142     -2.089159      4.742999
  C      -7.569950     -1.699767      3.897561
  N      -8.713323     -1.199153      4.325489
  C      -9.649751     -0.893143      3.388565
  N      -9.581744     -1.092960      2.087703
  C      -8.384280     -1.569418      1.625733
  C      -8.175370     -1.752789      0.237680
  C      -6.942985     -2.192795     -0.195327
  C      -5.922447     -2.433508      0.754057
  N      -6.073737     -2.270716      2.061748
  C      -7.290939     -1.856546      2.491703
  H      -5.192606      4.957896      3.472654
  H      -5.920975      3.351719      3.515943
  H      -6.583823      5.360718      5.718346
  H      -7.498306      5.126500      4.216622
  H      -8.472232      3.682949      6.032044
  H      -6.857058      2.973237      6.329626
  H     -12.054431      2.467510      4.267254
  H     -10.910417      1.733958     -0.159183
  H      -8.672784      1.441798     -1.307511
  H      -6.592978      1.617429      0.034503
  H      -1.363857     -0.881305      5.426166
  H      -2.999139     -1.099956      4.791394
  H      -0.572629     -1.863456      3.499132
  H      -1.110578     -0.436687      2.612493
  H      -3.519532     -1.818663      2.795389
  H      -2.350050     -3.169830      2.746673
  H      -4.594522      1.703192      1.088121
  H      -4.274293      0.888340     -3.479014
  H      -3.151542     -0.958292     -4.789104
  H      -1.944707     -2.759352     -3.552962
  H      -6.497859      0.426221      5.734763
  H      -6.353430      0.694250      7.475896
  H      -4.773435     -1.661494      6.481543
  H      -5.784388     -1.522923      7.925362
  H      -7.849550     -1.624843      6.365886
  H      -6.874275     -3.118763      6.497630
  H     -10.552899     -0.397895      3.767282
  H      -8.987561     -1.513845     -0.450659
  H      -6.736998     -2.345203     -1.255697
  H      -4.936127     -2.766247      0.416639
  N      -4.987469      1.095946      3.616659
  H      -5.622649      0.768266      2.880481
97
Coordinates from ORCA-job orca E -6477.599845184960
  N      -4.475993      3.652326      4.975021
  Mo     -3.914832      1.751293      4.819229
  N      -4.595579      0.893397      6.418939
  C      -3.768946      1.074036      7.617898
  C      -3.131359      2.459335      7.659842
  N      -2.425853      2.742011      6.382023
  C      -2.346287      4.186204      6.078286
  C      -3.709950      4.704368      5.641990
  C      -1.085388      2.101490      6.282829
  C      -0.972884      1.577252      4.855209
  N      -2.191602      0.816952      4.577592
  H      -3.569303      5.549767      4.946986
  H      -4.277379      5.102798      6.504497
  H      -1.637977      4.296161      5.244453
  H      -1.946341      4.745888      6.940874
  H      -0.079949      0.948547      4.714118
  H      -0.870035      2.423191      4.156523
  H      -1.027596      1.277616      7.006428
  H      -0.294505      2.829924      6.525115
  H      -4.390920      0.944218      8.518658
  H      -2.982706      0.298070      7.649688
  H      -3.915201      3.219146      7.780219
  H      -2.436423      2.538253      8.513227
  C      -5.540103      4.189635      4.114275
  C      -6.780586      4.642868      4.899569
  C      -7.472286      3.443339      5.543957
  O      -7.657557      2.402134      4.545308
  C      -8.812859      2.364397      3.856917
  N      -9.959625      2.538588      4.482004
  C     -11.092445      2.402703      3.742112
  N     -11.187930      2.175861      2.447003
  C     -10.003416      2.031675      1.782047
  C      -9.996693      1.793705      0.386366
  C      -8.786370      1.627306     -0.245832
  C      -7.591985      1.699193      0.509866
  N      -7.551461      1.914935      1.818245
  C      -8.745318      2.086439      2.449062
  C      -2.026862     -0.636209      4.564231
  C      -1.462811     -1.225200      3.247256
  C      -2.503458     -2.074782      2.506773
  O      -2.369934     -2.019930      1.057207
  C      -2.939387     -0.984765      0.439794
  N      -3.497447     -0.008706      1.133267
  C      -4.141928      0.958028      0.435380
  N      -4.284015      1.061476     -0.870506
  C      -3.672499      0.078154     -1.605990
  C      -3.744694      0.092270     -3.018810
  C      -3.125428     -0.917804     -3.723468
  C      -2.440411     -1.935231     -3.017329
  N      -2.352258     -1.988249     -1.695195
  C      -2.956856     -0.994693     -1.000133
  C      -5.874210      0.222948      6.611998
  C      -5.753042     -1.294793      6.868667
  C      -6.865055     -2.075772      6.194482
  O      -6.605481     -2.100483      4.762011
  C      -7.562386     -1.717403      3.910240
  N      -8.707069     -1.213178      4.330912
  C      -9.638071     -0.907666      3.388113
  N      -9.562287     -1.106498      2.087616
  C      -8.365554     -1.592376      1.633797
  C      -8.151989     -1.783182      0.247485
  C      -6.918365     -2.226230     -0.178332
  C      -5.904009     -2.468946      0.777203
  N      -6.062044     -2.306117      2.083887
  C      -7.279114     -1.884227      2.506838
  H      -5.148490      4.979845      3.451258
  H      -5.888704      3.380103      3.463437
  H      -6.542198      5.367077      5.694504
  H      -7.465257      5.146255      4.198516
  H      -8.435387      3.696901      6.005050
  H      -6.821298      2.982943      6.298761
  H     -12.028854      2.510812      4.297419
  H     -10.950843      1.731917     -0.138157
  H      -8.728719      1.417718     -1.314458
  H      -6.632070      1.566742      0.002320
  H      -1.365136     -0.895993      5.409514
  H      -3.001954     -1.096923      4.778975
  H      -0.580842     -1.843571      3.465715
  H      -1.123129     -0.405519      2.600002
  H      -3.529665     -1.787269      2.770851
  H      -2.364282     -3.141608      2.719810
  H      -4.621438      1.727146      1.052073
  H      -4.284866      0.902358     -3.510956
  H      -3.154465     -0.945036     -4.813516
  H      -1.945562     -2.739465     -3.569547
  H      -6.495500      0.412888      5.728771
  H      -6.385514      0.698264      7.469382
  H      -4.779056     -1.658575      6.507377
  H      -5.794788     -1.514080      7.946704
  H      -7.854102     -1.636977      6.377926
  H      -6.871343     -3.126148      6.517880
  H     -10.544861     -0.416960      3.762634
  H      -8.962161     -1.547905     -0.444139
  H      -6.706897     -2.382057     -1.237099
  H      -4.917094     -2.804886      0.444754
  N      -4.980311      1.087840      3.632639
  H      -5.616734      0.779461      2.888199
97
Coordinates from ORCA-job orca E -6477.603392064926
  N      -4.450127      3.644031      4.940229
  Mo     -3.916467      1.738562      4.840833
  N      -4.605983      0.897404      6.445737
  C      -3.792242      1.079874      7.652777
  C      -3.148768      2.462239      7.686864
  N      -2.432028      2.727895      6.412303
  C      -2.342227      4.167712      6.094060
  C      -3.694760      4.689288      5.632034
  C      -1.097287      2.076340      6.327318
  C      -0.968126      1.562055      4.897204
  N      -2.190206      0.816024      4.598020
  H      -3.536001      5.536893      4.943547
  H      -4.281138      5.087283      6.481663
  H      -1.620568      4.267716      5.270554
  H      -1.953938      4.736620      6.956134
  H      -0.078489      0.927254      4.764669
  H      -0.849047      2.412038      4.206188
  H      -1.059467      1.244593      7.043130
  H      -0.302753      2.794454      6.588682
  H      -4.421488      0.960306      8.549806
  H      -3.010176      0.300250      7.697751
  H      -3.930167      3.226761      7.793806
  H      -2.461992      2.546832      8.546629
  C      -5.505148      4.193944      4.076608
  C      -6.745432      4.647804      4.862134
  C      -7.442383      3.449975      5.504062
  O      -7.629902      2.415780      4.501174
  C      -8.792541      2.373454      3.826899
  N      -9.931738      2.568583      4.459999
  C     -11.072719      2.435410      3.732895
  N     -11.182094      2.193281      2.441971
  C     -10.005039      2.028122      1.768155
  C     -10.013789      1.780028      0.374776
  C      -8.811040      1.596056     -0.267244
  C      -7.609480      1.654288      0.477584
  N      -7.554834      1.878437      1.784266
  C      -8.740520      2.073944      2.423690
  C      -2.037078     -0.638247      4.553712
  C      -1.482587     -1.206280      3.224037
  C      -2.528948     -2.045181      2.480237
  O      -2.394008     -1.983038      1.032347
  C      -2.966468     -0.948321      0.417761
  N      -3.525893      0.025687      1.113098
  C      -4.168316      0.995140      0.416316
  N      -4.307857      1.101074     -0.889285
  C      -3.698634      0.117975     -1.626570
  C      -3.771114      0.134325     -3.039229
  C      -3.154093     -0.876052     -3.745214
  C      -2.471182     -1.895812     -3.040484
  N      -2.382706     -1.950599     -1.718643
  C      -2.984960     -0.956714     -1.022207
  C      -5.884511      0.221917      6.629318
  C      -5.757689     -1.292344      6.899718
  C      -6.862569     -2.083529      6.226052
  O      -6.595616     -2.113200      4.795137
  C      -7.547510     -1.735962      3.935431
  N      -8.693248     -1.225987      4.346463
  C      -9.616287     -0.921428      3.395978
  N      -9.531048     -1.122564      2.096642
  C      -8.334605     -1.618431      1.653216
  C      -8.113300     -1.818205      0.269357
  C      -6.878687     -2.268220     -0.146104
  C      -5.872904     -2.512708      0.817677
  N      -6.039900     -2.345758      2.122598
  C      -7.257131     -1.913873      2.535470
  H      -5.104070      4.990922      3.427715
  H      -5.850953      3.393395      3.413373
  H      -6.502634      5.369993      5.657495
  H      -7.430494      5.156310      4.165195
  H      -8.405573      3.707567      5.962477
  H      -6.794250      2.988109      6.260531
  H     -12.002560      2.560101      4.295626
  H     -10.972960      1.727668     -0.141435
  H      -8.764751      1.383178     -1.335765
  H      -6.655127      1.505241     -0.035575
  H      -1.373528     -0.919757      5.390667
  H      -3.013643     -1.097045      4.766206
  H      -0.599734     -1.828852      3.426922
  H      -1.146777     -0.377801      2.586175
  H      -3.552697     -1.751945      2.747271
  H      -2.397257     -3.113961      2.688732
  H      -4.647315      1.764963      1.032201
  H      -4.309991      0.946079     -3.529996
  H      -3.183575     -0.901943     -4.835257
  H      -1.978148     -2.700736     -3.593300
  H      -6.492049      0.397618      5.733695
  H      -6.412908      0.702181      7.473115
  H      -4.781545     -1.654748      6.542486
  H      -5.800498     -1.503176      7.979285
  H      -7.854739     -1.648864      6.402849
  H      -6.863200     -3.132511      6.553608
  H     -10.526125     -0.431824      3.763290
  H      -8.918802     -1.585634     -0.428330
  H      -6.660561     -2.430085     -1.202593
  H      -4.885447     -2.855280      0.493746
  N      -4.976987      1.077370      3.647737
  H      -5.615977      0.789030      2.896657
97
Coordinates from ORCA-job orca E -6477.606578204236
  N      -4.420894      3.642579      4.910247
  Mo     -3.916787      1.733853      4.858496
  N      -4.616559      0.905608      6.467366
  C      -3.815375      1.085655      7.682954
  C      -3.164674      2.464780      7.714008
  N      -2.438992      2.717511      6.442388
  C      -2.337848      4.154417      6.115045
  C      -3.679865      4.680136      5.630204
  C      -1.109472      2.056429      6.369148
  C      -0.963476      1.555173      4.936242
  N      -2.187324      0.822680      4.612860
  H      -3.505776      5.533277      4.952284
  H      -4.284615      5.071918      6.469483
  H      -1.603465      4.247416      5.302181
  H      -1.960773      4.728819      6.978527
  H      -0.077021      0.914428      4.812840
  H      -0.828691      2.409777      4.254037
  H      -1.090172      1.214835      7.074125
  H      -0.312198      2.763775      6.651270
  H      -4.452953      0.973804      8.575007
  H      -3.038499      0.301468      7.739154
  H      -3.944058      3.232874      7.810971
  H      -2.484501      2.553475      8.578722
  C      -5.468812      4.203352      4.044101
  C      -6.709635      4.656318      4.829109
  C      -7.411311      3.461219      5.473198
  O      -7.603380      2.429101      4.470800
  C      -8.774720      2.375690      3.814884
  N      -9.906355      2.587812      4.456522
  C     -11.055212      2.450353      3.743614
  N     -11.178570      2.190507      2.457458
  C     -10.008821      2.008978      1.774765
  C     -10.032020      1.751241      0.383690
  C      -8.836478      1.556497     -0.268642
  C      -7.627856      1.607090      0.464952
  N      -7.559463      1.839836      1.769702
  C      -8.737874      2.052582      2.417472
  C      -2.041523     -0.631634      4.539065
  C      -1.488167     -1.179138      3.200502
  C      -2.531921     -2.017654      2.453367
  O      -2.388315     -1.956149      1.007391
  C      -2.964793     -0.926027      0.389187
  N      -3.530269      0.046619      1.081647
  C      -4.169147      1.015873      0.381317
  N      -4.300658      1.121468     -0.924882
  C      -3.688389      0.137879     -1.658985
  C      -3.754388      0.153469     -3.071904
  C      -3.134402     -0.857561     -3.774294
  C      -2.455249     -1.877011     -3.065774
  N      -2.372610     -1.930869     -1.743595
  C      -2.977710     -0.936399     -1.050800
  C      -5.894598      0.224448      6.639754
  C      -5.762615     -1.287751      6.915406
  C      -6.863727     -2.085526      6.242942
  O      -6.600294     -2.113542      4.811344
  C      -7.557735     -1.745352      3.953682
  N      -8.706365     -1.244201      4.367901
  C      -9.634759     -0.949142      3.420080
  N      -9.551834     -1.149893      2.120855
  C      -8.353960     -1.639064      1.674185
  C      -8.137279     -1.843211      0.290237
  C      -6.900326     -2.282570     -0.129217
  C      -5.888984     -2.516096      0.831153
  N      -6.053324     -2.350130      2.136553
  C      -7.271968     -1.925571      2.553282
  H      -5.060222      5.009466      3.411583
  H      -5.809288      3.411563      3.368221
  H      -6.461788      5.378217      5.623109
  H      -7.395015      5.167747      4.134832
  H      -8.373753      3.724399      5.929623
  H      -6.765552      2.999593      6.231939
  H     -11.978524      2.588603      4.313847
  H     -10.995892      1.703969     -0.124210
  H      -8.801549      1.342546     -1.337461
  H      -6.678699      1.447542     -0.053996
  H      -1.378057     -0.930998      5.369914
  H      -3.018599     -1.091739      4.746399
  H      -0.601056     -1.798900      3.393408
  H      -1.159646     -0.342119      2.570142
  H      -3.555893     -1.723048      2.717130
  H      -2.402933     -3.086366      2.664384
  H      -4.653701      1.785368      0.993302
  H      -4.290895      0.965054     -3.565495
  H      -3.158970     -0.884154     -4.864421
  H      -1.959985     -2.682807     -3.615300
  H      -6.490403      0.390711      5.734408
  H      -6.437306      0.705287      7.473854
  H      -4.785837     -1.647082      6.556458
  H      -5.802764     -1.496029      7.995508
  H      -7.858367     -1.657378      6.421711
  H      -6.855386     -3.134610      6.569881
  H     -10.549155     -0.471169      3.790302
  H      -8.948661     -1.623696     -0.404640
  H      -6.684997     -2.445042     -1.186182
  H      -4.899025     -2.848478      0.504338
  N      -4.970443      1.079410      3.655642
  H      -5.611664      0.814361      2.896727
97
Coordinates from ORCA-job orca E -6477.609438645070
  N      -4.387160      3.636104      4.882916
  Mo     -3.917635      1.722796      4.881026
  N      -4.628633      0.914946      6.498039
  C      -3.838625      1.095881      7.720620
  C      -3.177222      2.470055      7.743592
  N      -2.444778      2.703813      6.472531
  C      -2.329228      4.137193      6.132905
  C      -3.660949      4.667660      5.626905
  C      -1.121242      2.030103      6.410989
  C      -0.961129      1.535790      4.977058
  N      -2.187760      0.817181      4.632428
  H      -3.473080      5.525263      4.958268
  H      -4.281650      5.053983      6.456863
  H      -1.583624      4.219703      5.329328
  H      -1.960609      4.717625      6.996060
  H      -0.079396      0.886753      4.864114
  H      -0.810107      2.392141      4.300533
  H      -1.120267      1.181427      7.107879
  H      -0.319980      2.726076      6.710230
  H      -4.485200      0.996314      8.607666
  H      -3.069113      0.305442      7.790955
  H      -3.953057      3.243387      7.828851
  H      -2.501392      2.565033      8.611061
  C      -5.428015      4.203134      4.010498
  C      -6.672867      4.659509      4.786940
  C      -7.383328      3.469339      5.429840
  O      -7.573578      2.440748      4.423989
  C      -8.748352      2.379307      3.775705
  N      -9.876290      2.614366      4.415982
  C     -11.028302      2.476566      3.708557
  N     -11.157809      2.196292      2.427146
  C      -9.991560      1.991229      1.745157
  C     -10.020497      1.717670      0.357151
  C      -8.828896      1.503474     -0.296039
  C      -7.618301      1.546485      0.434566
  N      -7.544310      1.793647      1.736577
  C      -8.718546      2.029626      2.384142
  C      -2.053980     -0.636750      4.526564
  C      -1.512194     -1.161595      3.174352
  C      -2.564688     -1.988853      2.426559
  O      -2.426052     -1.919460      0.980759
  C      -3.002583     -0.884545      0.369254
  N      -3.560819      0.088055      1.068128
  C      -4.193661      1.065848      0.373857
  N      -4.326223      1.179661     -0.931626
  C      -3.724718      0.193996     -1.671853
  C      -3.794246      0.216909     -3.084587
  C      -3.184861     -0.796202     -3.793458
  C      -2.512914     -1.824952     -3.091666
  N      -2.426912     -1.885709     -1.769774
  C      -3.021403     -0.889148     -1.070728
  C      -5.905928      0.228624      6.660120
  C      -5.767552     -1.280493      6.948385
  C      -6.861809     -2.089016      6.277733
  O      -6.591455     -2.122038      4.847739
  C      -7.545411     -1.761900      3.983195
  N      -8.696221     -1.258172      4.388518
  C      -9.620093     -0.969622      3.434073
  N      -9.530164     -1.177710      2.136305
  C      -8.330357     -1.671131      1.698919
  C      -8.107593     -1.887950      0.317779
  C      -6.868866     -2.330758     -0.092691
  C      -5.861501     -2.556032      0.874017
  N      -6.032424     -2.380739      2.177485
  C      -7.252967     -1.952177      2.585339
  H      -5.010655      5.015763      3.392264
  H      -5.761492      3.416872      3.325056
  H      -6.423779      5.383092      5.579086
  H      -7.353868      5.172246      4.089465
  H      -8.347962      3.738086      5.878169
  H      -6.745176      3.007041      6.194783
  H     -11.948781      2.633749      4.278720
  H     -10.985735      1.676083     -0.148908
  H      -8.799435      1.281259     -1.363352
  H      -6.671428      1.369290     -0.082870
  H      -1.388732     -0.958304      5.347753
  H      -3.033170     -1.094106      4.730143
  H      -0.622302     -1.783307      3.347989
  H      -1.191994     -0.314483      2.553424
  H      -3.584728     -1.687155      2.697207
  H      -2.443811     -3.059679      2.632581
  H      -4.669155      1.837907      0.989916
  H      -4.325073      1.035574     -3.572815
  H      -3.212616     -0.817264     -4.883745
  H      -2.026267     -2.632780     -3.646159
  H      -6.488816      0.381879      5.744083
  H      -6.464065      0.712963      7.481924
  H      -4.788617     -1.637459      6.592375
  H      -5.808457     -1.481290      8.029908
  H      -7.860102     -1.666992      6.450892
  H      -6.846178     -3.136307      6.610402
  H     -10.538000     -0.492365      3.797037
  H      -8.916588     -1.677489     -0.382782
  H      -6.649671     -2.503146     -1.147394
  H      -4.870019     -2.891696      0.554631
  N      -4.966108      1.071877      3.672227
  H      -5.610960      0.826693      2.908805
97
Coordinates from ORCA-job orca E -6477.612054554243
  N      -4.356415      3.638055      4.853206
  Mo     -3.921130      1.720157      4.890427
  N      -4.643658      0.929038      6.513673
  C      -3.863580      1.107383      7.742595
  C      -3.191091      2.475947      7.761099
  N      -2.453321      2.695331      6.491031
  C      -2.323588      4.126231      6.144655
  C      -3.646040      4.661969      5.622322
  C      -1.135729      2.010768      6.438678
  C      -0.962015      1.526399      5.003776
  N      -2.189486      0.820177      4.636849
  H      -3.447654      5.527147      4.966564
  H      -4.280814      5.037864      6.446257
  H      -1.568222      4.200958      5.349727
  H      -1.962148      4.709019      7.009190
  H      -0.084798      0.869772      4.900678
  H      -0.795234      2.384883      4.333788
  H      -1.151671      1.154380      7.125933
  H      -0.331480      2.695385      6.755854
  H      -4.519341      1.018426      8.624055
  H      -3.102509      0.309915      7.825165
  H      -3.963237      3.254076      7.837171
  H      -2.518481      2.574664      8.630509
  C      -5.393753      4.211385      3.980094
  C      -6.637773      4.668866      4.757091
  C      -7.351527      3.485528      5.409223
  O      -7.549039      2.453055      4.409174
  C      -8.732776      2.376195      3.781256
  N      -9.853502      2.624619      4.428979
  C     -11.012667      2.476766      3.735642
  N     -11.155281      2.176520      2.460064
  C      -9.995876      1.958802      1.770242
  C     -10.037218      1.673262      0.384934
  C      -8.851602      1.452853     -0.277179
  C      -7.634917      1.496541      0.442959
  N      -7.548647      1.754651      1.742140
  C      -8.717079      2.001536      2.396299
  C      -2.059817     -0.632563      4.505184
  C      -1.513071     -1.136584      3.147300
  C      -2.556254     -1.970460      2.395112
  O      -2.401213     -1.905690      0.951411
  C      -2.978105     -0.874325      0.334188
  N      -3.548170      0.093832      1.029513
  C      -4.171504      1.074188      0.331092
  N      -4.284208      1.194556     -0.975816
  C      -3.672999      0.211497     -1.711682
  C      -3.722487      0.240674     -3.125141
  C      -3.103834     -0.769826     -3.829705
  C      -2.442877     -1.802228     -3.123059
  N      -2.375359     -1.868838     -1.800349
  C      -2.979034     -0.874888     -1.105641
  C      -5.919555      0.237287      6.665822
  C      -5.774971     -1.270040      6.957293
  C      -6.868848     -2.083851      6.292410
  O      -6.609853     -2.112251      4.860190
  C      -7.577570     -1.764824      4.005553
  N      -8.731904     -1.280593      4.424069
  C      -9.672111     -1.009453      3.480829
  N      -9.594870     -1.218177      2.182534
  C      -8.392218     -1.691707      1.731369
  C      -8.184211     -1.911345      0.348572
  C      -6.942242     -2.329700     -0.077301
  C      -5.917262     -2.529951      0.876216
  N      -6.075445     -2.356679      2.181644
  C      -7.298594     -1.950994      2.604296
  H      -4.971253      5.032485      3.376709
  H      -5.721985      3.431817      3.284673
  H      -6.383392      5.395352      5.544827
  H      -7.318761      5.180882      4.059298
  H      -8.314252      3.762684      5.856285
  H      -6.715487      3.024747      6.176970
  H     -11.927223      2.644805      4.312094
  H     -11.006507      1.630972     -0.113207
  H      -8.832139      1.227613     -1.344142
  H      -6.692954      1.313299     -0.080058
  H      -1.397332     -0.968482      5.322733
  H      -3.039623     -1.092492      4.699936
  H      -0.615470     -1.748879      3.314152
  H      -1.204699     -0.280018      2.533449
  H      -3.578845     -1.669114      2.655731
  H      -2.435635     -3.040028      2.607902
  H      -4.658881      1.841150      0.944003
  H      -4.245693      1.061911     -3.617150
  H      -3.116129     -0.785915     -4.920309
  H      -1.949232     -2.608129     -3.674020
  H      -6.493287      0.383550      5.742885
  H      -6.488487      0.721003      7.480517
  H      -4.796762     -1.623291      6.595402
  H      -5.809029     -1.469884      8.039157
  H      -7.868888     -1.669730      6.473827
  H      -6.842321     -3.131565      6.623064
  H     -10.594335     -0.550315      3.854664
  H      -9.007381     -1.723394     -0.341722
  H      -6.734286     -2.501488     -1.134318
  H      -4.922473     -2.842913      0.544391
  N      -4.965197      1.075726      3.672611
  H      -5.614007      0.852807      2.904165
97
Coordinates from ORCA-job orca E -6477.614484905765
  N      -4.318400      3.635382      4.824259
  Mo     -3.925954      1.710727      4.906071
  N      -4.663382      0.948118      6.538918
  C      -3.892426      1.127093      7.772941
  C      -3.201882      2.486097      7.779952
  N      -2.458634      2.681292      6.509362
  C      -2.308109      4.107746      6.150921
  C      -3.620072      4.652111      5.612913
  C      -1.150353      1.978309      6.468147
  C      -0.966312      1.495496      5.034300
  N      -2.197983      0.805801      4.648504
  H      -3.409647      5.522226      4.967389
  H      -4.265730      5.022146      6.431000
  H      -1.544293      4.167700      5.363036
  H      -1.949415      4.694022      7.014228
  H      -0.097289      0.826402      4.942561
  H      -0.779457      2.352281      4.367382
  H      -1.187215      1.118462      7.150350
  H      -0.339723      2.648898      6.799301
  H      -4.558335      1.057117      8.648639
  H      -3.144371      0.319223      7.872755
  H      -3.965812      3.273605      7.842961
  H      -2.531083      2.588876      8.650207
  C      -5.349701      4.213387      3.946286
  C      -6.596578      4.676844      4.715797
  C      -7.318565      3.502190      5.373092
  O      -7.516730      2.466113      4.376528
  C      -8.704813      2.376188      3.759650
  N      -9.821290      2.644398      4.406438
  C     -10.984266      2.488550      3.720833
  N     -11.133901      2.163636      2.452101
  C      -9.978451      1.925262      1.762372
  C     -10.026001      1.618289      0.381638
  C      -8.843927      1.381058     -0.281085
  C      -7.624985      1.425978      0.434908
  N      -7.532719      1.703930      1.729582
  C      -8.697244      1.970668      2.382735
  C      -2.081395     -0.645439      4.485990
  C      -1.542902     -1.124893      3.116073
  C      -2.590017     -1.949692      2.359829
  O      -2.432790     -1.876651      0.916522
  C      -3.003562     -0.837482      0.305463
  N      -3.573055      0.126796      1.006819
  C      -4.182649      1.119936      0.314352
  N      -4.281777      1.256956     -0.992333
  C      -3.673965      0.275892     -1.733629
  C      -3.710961      0.321345     -3.147109
  C      -3.096187     -0.687284     -3.857773
  C      -2.451665     -1.734198     -3.157298
  N      -2.395742     -1.816177     -1.834793
  C      -2.995504     -0.823949     -1.134065
  C      -5.938993      0.253413      6.682485
  C      -5.789460     -1.250349      6.988534
  C      -6.879555     -2.074631      6.330424
  O      -6.618043     -2.110553      4.898732
  C      -7.586391     -1.777058      4.039459
  N      -8.745173     -1.297868      4.451231
  C      -9.685962     -1.042958      3.503795
  N      -9.604936     -1.264040      2.207585
  C      -8.397455     -1.732298      1.763369
  C      -8.185941     -1.967536      0.383719
  C      -6.939187     -2.377854     -0.036223
  C      -5.912394     -2.554595      0.920183
  N      -6.074647     -2.369583      2.223579
  C      -7.302538     -1.972349      2.640258
  H      -4.918718      5.038676      3.354512
  H      -5.672651      3.438466      3.243620
  H      -6.341267      5.407610      5.499266
  H      -7.272582      5.187461      4.012203
  H      -8.282311      3.787425      5.812727
  H      -6.689740      3.042794      6.147763
  H     -11.895603      2.673446      4.297272
  H     -10.996994      1.575073     -0.113158
  H      -8.829688      1.142926     -1.345316
  H      -6.685989      1.227240     -0.087416
  H      -1.420254     -1.003715      5.294978
  H      -3.064587     -1.101147      4.673621
  H      -0.640798     -1.735427      3.264319
  H      -1.245420     -0.256293      2.513961
  H      -3.610468     -1.642598      2.621903
  H      -2.476233     -3.021009      2.567876
  H      -4.669018      1.883581      0.932261
  H      -4.221944      1.153163     -3.634239
  H      -3.099296     -0.690902     -4.948596
  H      -1.961586     -2.538893     -3.713251
  H      -6.501209      0.388198      5.750882
  H      -6.520182      0.741812      7.485745
  H      -4.810365     -1.603053      6.628251
  H      -5.821743     -1.440547      8.072212
  H      -7.882288     -1.665879      6.508787
  H      -6.846391     -3.119863      6.668431
  H     -10.612932     -0.588869      3.871903
  H      -9.010831     -1.798793     -0.309488
  H      -6.729241     -2.560961     -1.090969
  H      -4.913613     -2.859725      0.592657
  N      -4.968704      1.070827      3.684988
  H      -5.623293      0.867207      2.914688
97
Coordinates from ORCA-job orca E -6477.616729206036
  N      -4.276093      3.633593      4.792934
  Mo     -3.927418      1.702118      4.917408
  N      -4.683205      0.971649      6.558562
  C      -3.922542      1.152159      7.798162
  C      -3.211833      2.500054      7.792971
  N      -2.461554      2.669024      6.522902
  C      -2.287939      4.090169      6.151777
  C      -3.589061      4.643694      5.598459
  C      -1.164133      1.945638      6.495510
  C      -0.968560      1.461237      5.064360
  N      -2.204072      0.788679      4.659651
  H      -3.366916      5.518258      4.962797
  H      -4.244462      5.008711      6.411055
  H      -1.516255      4.133031      5.370698
  H      -1.930676      4.679856      7.013315
  H      -0.108976      0.778360      4.986206
  H      -0.758694      2.314319      4.399330
  H      -1.224756      1.084583      7.174509
  H      -0.346907      2.601448      6.840284
  H      -4.599895      1.104497      8.666750
  H      -3.189879      0.332860      7.918210
  H      -3.965581      3.298395      7.840949
  H      -2.543410      2.606010      8.664586
  C      -5.301571      4.214875      3.910036
  C      -6.551236      4.685194      4.671932
  C      -7.280900      3.521373      5.338391
  O      -7.481588      2.477135      4.350324
  C      -8.674340      2.369952      3.746530
  N      -9.786793      2.656444      4.392012
  C     -10.953568      2.487125      3.715410
  N     -11.109795      2.134407      2.455017
  C      -9.958073      1.876394      1.765811
  C     -10.011326      1.544323      0.390952
  C      -8.832252      1.290347     -0.271264
  C      -7.611269      1.339694      0.440725
  N      -7.513739      1.641822      1.729473
  C      -8.674688      1.928969      2.380135
  C      -2.099144     -0.660054      4.467947
  C      -1.566123     -1.111433      3.086706
  C      -2.614295     -1.928739      2.325273
  O      -2.453405     -1.846423      0.882467
  C      -3.017321     -0.799516      0.277088
  N      -3.591393      0.158882      0.983043
  C      -4.185001      1.165276      0.295462
  N      -4.263399      1.321302     -1.010664
  C      -3.653676      0.344542     -1.756009
  C      -3.670416      0.408984     -3.169195
  C      -3.054407     -0.595431     -3.884662
  C      -2.428811     -1.657238     -3.189373
  N      -2.391704     -1.757103     -1.867457
  C      -2.992756     -0.768993     -1.161825
  C      -5.958537      0.274016      6.693776
  C      -5.805875     -1.226677      7.011265
  C      -6.895443     -2.058270      6.361435
  O      -6.638449     -2.099396      4.928762
  C      -7.614275     -1.783663      4.071224
  N      -8.778046     -1.318448      4.484684
  C      -9.728191     -1.087729      3.540275
  N      -9.652027     -1.323327      2.246265
  C      -8.439488     -1.776497      1.799964
  C      -8.233625     -2.027871      0.422364
  C      -6.981323     -2.416256     -0.001878
  C      -5.943208     -2.555512      0.948354
  N      -6.100991     -2.360413      2.250960
  C      -7.334148     -1.985183      2.671927
  H      -4.862658      5.042984      3.327845
  H      -5.619761      3.443518      3.201548
  H      -6.295835      5.422370      5.449328
  H      -7.222488      5.192031      3.961105
  H      -8.244928      3.816264      5.770899
  H      -6.658445      3.065731      6.120586
  H     -11.861804      2.687652      4.291491
  H     -10.983969      1.497159     -0.100209
  H      -8.822494      1.036401     -1.331825
  H      -6.675074      1.124097     -0.079893
  H      -1.441034     -1.040736      5.268901
  H      -3.085911     -1.111797      4.646048
  H      -0.657748     -1.717009      3.215703
  H      -1.282755     -0.228800      2.498429
  H      -3.633325     -1.617965      2.588144
  H      -2.505255     -3.001621      2.527862
  H      -4.674990      1.923360      0.917190
  H      -4.167569      1.251519     -3.652209
  H      -3.042288     -0.584510     -4.975384
  H      -1.938247     -2.458821     -3.749394
  H      -6.510380      0.399732      5.754952
  H      -6.550169      0.766109      7.487187
  H      -4.827286     -1.579837      6.649927
  H      -5.834062     -1.408852      8.096418
  H      -7.899611     -1.653959      6.541640
  H      -6.856168     -3.101790      6.704116
  H     -10.659438     -0.643554      3.909017
  H      -9.067578     -1.888593     -0.266368
  H      -6.775801     -2.609365     -1.055709
  H      -4.939738     -2.839845      0.616241
  N      -4.968557      1.065189      3.693606
  H      -5.629031      0.878469      2.922303
97
Coordinates from ORCA-job orca E -6477.618826887355
  N      -4.232359      3.633642      4.761356
  Mo     -3.929638      1.695768      4.925263
  N      -4.704786      1.000392      6.573943
  C      -3.953708      1.182189      7.818690
  C      -3.219803      2.516759      7.800825
  N      -2.462673      2.656758      6.531453
  C      -2.262688      4.071464      6.146859
  C      -3.552814      4.636666      5.580358
  C      -1.179236      1.908561      6.519018
  C      -0.973408      1.418700      5.091812
  N      -2.214551      0.767148      4.668954
  H      -3.318630      5.514574      4.953528
  H      -4.215257      4.999052      6.388476
  H      -1.484960      4.094222      5.371183
  H      -1.903526      4.664142      7.005493
  H      -0.126275      0.718915      5.028711
  H      -0.736275      2.265506      4.427578
  H      -1.267823      1.048549      7.196216
  H      -0.353541      2.547043      6.876373
  H      -4.641904      1.159563      8.679971
  H      -3.238787      0.350458      7.959486
  H      -3.960323      3.328023      7.833769
  H      -2.553044      2.623665      8.673524
  C      -5.252429      4.218319      3.874139
  C      -6.504902      4.696582      4.627733
  C      -7.243074      3.545050      5.304767
  O      -7.446947      2.490180      4.328264
  C      -8.643610      2.361332      3.738092
  N      -9.753459      2.665297      4.379680
  C     -10.922717      2.477463      3.711493
  N     -11.082940      2.092937      2.461101
  C      -9.933518      1.815422      1.775265
  C      -9.989792      1.453308      0.408041
  C      -8.812248      1.182031     -0.250331
  C      -7.590570      1.239952      0.459525
  N      -7.490324      1.571250      1.740640
  C      -8.649124      1.879783      2.385303
  C      -2.125322     -0.678574      4.447574
  C      -1.597965     -1.101941      3.055217
  C      -2.648866     -1.908149      2.286952
  O      -2.480855     -1.817225      0.845310
  C      -3.031244     -0.759662      0.245878
  N      -3.610704      0.192091      0.956270
  C      -4.181466      1.215684      0.274448
  N      -4.231577      1.394865     -1.030128
  C      -3.618770      0.423232     -1.779687
  C      -3.607277      0.511377     -3.191699
  C      -2.989346     -0.488256     -3.912064
  C      -2.389879     -1.569024     -3.222859
  N      -2.379230     -1.691179     -1.902426
  C      -2.982405     -0.707863     -1.191745
  C      -5.979426      0.299903      6.702986
  C      -5.822609     -1.197303      7.031835
  C      -6.912201     -2.036016      6.392109
  O      -6.661285     -2.082296      4.958330
  C      -7.647414     -1.787856      4.105145
  N      -8.815914     -1.339759      4.523730
  C      -9.778707     -1.137730      3.585699
  N      -9.711375     -1.391944      2.294720
  C      -8.493990     -1.826144      1.842558
  C      -8.297746     -2.096787      0.467294
  C      -7.039882     -2.456611      0.034197
  C      -5.986696     -2.548098      0.973406
  N      -6.135957     -2.340908      2.275281
  C      -7.374478     -1.995144      2.705170
  H      -4.805955      5.047861      3.299508
  H      -5.566887      3.449804      3.161131
  H      -6.250138      5.441033      5.398367
  H      -7.170861      5.198703      3.908624
  H      -8.206983      3.850833      5.729909
  H      -6.626754      3.094350      6.094845
  H     -11.829025      2.692682      4.285253
  H     -10.963247      1.398825     -0.080678
  H      -8.804515      0.908128     -1.305891
  H      -6.656269      1.006743     -0.056395
  H      -1.472638     -1.084652      5.240126
  H      -3.117413     -1.122670      4.614863
  H      -0.684993     -1.704326      3.164759
  H      -1.326558     -0.205487      2.482466
  H      -3.665792     -1.589664      2.548889
  H      -2.548882     -2.983003      2.483708
  H      -4.678600      1.965842      0.899866
  H      -4.085333      1.367634     -3.669818
  H      -2.955952     -0.459328     -5.002007
  H      -1.898254     -2.367046     -3.787026
  H      -6.522707      0.416491      5.758202
  H      -6.579876      0.795559      7.487552
  H      -4.844816     -1.550691      6.668357
  H      -5.845264     -1.371315      8.118410
  H      -7.917477     -1.635745      6.575025
  H      -6.866853     -3.077720      6.739639
  H     -10.713595     -0.704514      3.957510
  H      -9.143814     -1.994203     -0.213030
  H      -6.841510     -2.661819     -1.018718
  H      -4.978825     -2.805934      0.632695
  N      -4.971200      1.062915      3.699758
  H      -5.638588      0.892119      2.928591
97
Coordinates from ORCA-job orca E -6477.620794593990
  N      -4.188074      3.637192      4.734408
  Mo     -3.931286      1.693843      4.931728
  N      -4.725959      1.032631      6.585970
  C      -3.983637      1.213484      7.835785
  C      -3.224747      2.533241      7.807624
  N      -2.461421      2.645071      6.539264
  C      -2.233710      4.052806      6.142645
  C      -3.512987      4.631904      5.565556
  C      -1.194317      1.869741      6.541200
  C      -0.979411      1.373015      5.118327
  N      -2.227252      0.745971      4.677535
  H      -3.266563      5.512877      4.947624
  H      -4.180572      4.992779      6.370228
  H      -1.451817      4.054778      5.371021
  H      -1.870087      4.647243      6.998123
  H      -0.147255      0.654261      5.070771
  H      -0.712118      2.211881      4.455023
  H      -1.313732      1.011856      7.216222
  H      -0.359193      2.488795      6.910969
  H      -4.681446      1.215629      8.689847
  H      -3.287738      0.368999      7.995128
  H      -3.949831      3.358511      7.827747
  H      -2.558980      2.637725      8.681328
  C      -5.202494      4.227070      3.844005
  C      -6.458997      4.711644      4.588378
  C      -7.206281      3.571527      5.273731
  O      -7.409145      2.506193      4.308574
  C      -8.607208      2.352039      3.729548
  N      -9.717381      2.673082      4.361860
  C     -10.886216      2.462198      3.698971
  N     -11.044981      2.041485      2.460256
  C      -9.894832      1.743891      1.783708
  C      -9.948362      1.345613      0.426343
  C      -8.769522      1.055676     -0.221926
  C      -7.549958      1.127439      0.490031
  N      -7.452609      1.493848      1.761389
  C      -8.611987      1.824851      2.393841
  C      -2.156248     -0.695705      4.424537
  C      -1.636794     -1.090784      3.020611
  C      -2.692200     -1.884143      2.246061
  O      -2.518902     -1.784186      0.805439
  C      -3.052123     -0.714168      0.212440
  N      -3.634415      0.232933      0.926665
  C      -4.177894      1.275717      0.251036
  N      -4.196959      1.478421     -1.050778
  C      -3.583673      0.510045     -1.804200
  C      -3.541219      0.622411     -3.213932
  C      -2.923998     -0.374233     -3.938909
  C      -2.355901     -1.476147     -3.256536
  N      -2.374296     -1.621032     -1.938593
  C      -2.977048     -0.640828     -1.223164
  C      -5.999869      0.329506      6.709996
  C      -5.840231     -1.164599      7.048924
  C      -6.932557     -2.008482      6.421610
  O      -6.690920     -2.060862      4.986157
  C      -7.688701     -1.790859      4.138344
  N      -8.861958     -1.360553      4.562113
  C      -9.837797     -1.191389      3.631235
  N      -9.779793     -1.469134      2.344647
  C      -8.557746     -1.883779      1.886475
  C      -8.371085     -2.178006      0.514767
  C      -7.107903     -2.506466      0.072065
  C      -6.039966     -2.542518      0.998100
  N      -6.180256     -2.319436      2.298431
  C      -7.423928     -2.006823      2.738204
  H      -4.749037      5.058373      3.277163
  H      -5.512822      3.462129      3.125514
  H      -6.206640      5.462757      5.353356
  H      -7.119085      5.209101      3.860655
  H      -8.171325      3.886636      5.689468
  H      -6.596794      3.126736      6.072610
  H     -11.793107      2.691948      4.266072
  H     -10.920729      1.279816     -0.063049
  H      -8.759342      0.755841     -1.270297
  H      -6.615046      0.875053     -0.015257
  H      -1.509227     -1.129111      5.206870
  H      -3.154281     -1.129972      4.581576
  H      -0.719923     -1.690558      3.109196
  H      -1.377340     -0.180646      2.464151
  H      -3.706102     -1.556834      2.508392
  H      -2.602313     -2.961084      2.436234
  H      -4.679313      2.020065      0.879821
  H      -3.996160      1.494167     -3.686546
  H      -2.867400     -0.327067     -5.027241
  H      -1.865231     -2.272000     -3.824577
  H      -6.536161      0.438704      5.760524
  H      -6.607212      0.828140      7.487363
  H      -4.864401     -1.519689      6.681633
  H      -5.855597     -1.330516      8.136859
  H      -7.937653     -1.610191      6.609351
  H      -6.882485     -3.048405      6.773979
  H     -10.775882     -0.768177      4.005568
  H      -9.228916     -2.116715     -0.155741
  H      -6.916544     -2.726652     -0.979111
  H      -5.027846     -2.769092      0.647593
  N      -4.974152      1.068189      3.704341
  H      -5.649279      0.914120      2.933540
97
Coordinates from ORCA-job orca E -6477.622618780480
  N      -4.147682      3.639822      4.706518
  Mo     -3.938853      1.692299      4.934793
  N      -4.750715      1.066460      6.594935
  C      -4.014452      1.245353      7.848463
  C      -3.227560      2.547887      7.809548
  N      -2.460379      2.630044      6.541293
  C      -2.202928      4.029134      6.131433
  C      -3.471069      4.625153      5.546495
  C      -1.212562      1.824817      6.556031
  C      -0.992819      1.318594      5.137893
  N      -2.249480      0.720237      4.682064
  H      -3.210962      5.507163      4.935551
  H      -4.140761      4.988516      6.348447
  H      -1.419765      4.007846      5.361483
  H      -1.830611      4.625140      6.982027
  H      -0.178702      0.578599      5.105333
  H      -0.693843      2.147088      4.474622
  H      -1.364293      0.970898      7.229485
  H      -0.366263      2.422372      6.935813
  H      -4.719259      1.273205      8.696536
  H      -3.339022      0.387614      8.023956
  H      -3.934310      3.388831      7.819361
  H      -2.560918      2.647047      8.683180
  C      -5.155537      4.238667      3.815156
  C      -6.413251      4.733044      4.552002
  C      -7.172635      3.606501      5.245565
  O      -7.376957      2.531943      4.291718
  C      -8.575220      2.351916      3.723591
  N      -9.687519      2.690022      4.342829
  C     -10.853809      2.453581      3.683358
  N     -11.007523      1.993504      2.458210
  C      -9.854704      1.675692      1.795144
  C      -9.901842      1.236851      0.450011
  C      -8.719855      0.928494     -0.183956
  C      -7.504098      1.019812      0.531831
  N      -7.412913      1.425329      1.791408
  C      -8.575090      1.777289      2.407676
  C      -2.201823     -0.716404      4.395797
  C      -1.692854     -1.083985      2.980389
  C      -2.756126     -1.860664      2.200652
  O      -2.576377     -1.752423      0.761519
  C      -3.085719     -0.666410      0.177008
  N      -3.667356      0.276827      0.896638
  C      -4.175782      1.343455      0.230508
  N      -4.158967      1.573579     -1.066485
  C      -3.548869      0.607597     -1.825676
  C      -3.470926      0.748147     -3.231387
  C      -2.858389     -0.246511     -3.962949
  C      -2.330167     -1.374465     -3.291105
  N      -2.382057     -1.545878     -1.977348
  C      -2.980430     -0.567848     -1.255282
  C      -6.023817      0.361399      6.717002
  C      -5.861061     -1.128416      7.070536
  C      -6.955090     -1.978647      6.456332
  O      -6.715548     -2.043422      5.021055
  C      -7.719529     -1.798650      4.173481
  N      -8.896911     -1.378646      4.595543
  C      -9.879486     -1.240670      3.666882
  N      -9.825134     -1.547179      2.386590
  C      -8.598861     -1.951075      1.929822
  C      -8.415434     -2.275091      0.564433
  C      -7.147391     -2.582081      0.119579
  C      -6.071295     -2.565010      1.036711
  N      -6.208506     -2.318990      2.333233
  C      -7.456962     -2.030835      2.775760
  H      -4.694273      5.070299      3.254903
  H      -5.464881      3.478276      3.091141
  H      -6.160746      5.489808      5.311428
  H      -7.066439      5.227889      3.816294
  H      -8.137470      3.933758      5.652260
  H      -6.570599      3.165754      6.052512
  H     -11.762966      2.697846      4.240590
  H     -10.871931      1.156004     -0.041506
  H      -8.704204      0.597942     -1.222898
  H      -6.567139      0.749676      0.040492
  H      -1.561377     -1.179805      5.165970
  H      -3.207047     -1.137071      4.543531
  H      -0.774008     -1.683384      3.047081
  H      -1.442798     -0.161340      2.440344
  H      -3.765510     -1.519994      2.463206
  H      -2.681142     -2.939849      2.384359
  H      -4.680939      2.081175      0.863592
  H      -3.896283      1.639099     -3.695628
  H      -2.775333     -0.178214     -5.048429
  H      -1.843695     -2.168990     -3.864570
  H      -6.553877      0.460863      5.763067
  H      -6.637557      0.864827      7.486317
  H      -4.886610     -1.486562      6.702316
  H      -5.871046     -1.282725      8.160213
  H      -7.960066     -1.579351      6.642795
  H      -6.903722     -3.015218      6.818399
  H     -10.820666     -0.822014      4.038036
  H      -9.279762     -2.251273     -0.100352
  H      -6.958346     -2.822659     -0.927503
  H      -5.054970     -2.765603      0.681790
  N      -4.986996      1.076550      3.707545
  H      -5.672404      0.940571      2.938209
97
Coordinates from ORCA-job orca E -6477.624218659776
  N      -4.112193      3.639375      4.687070
  Mo     -3.940391      1.690055      4.941673
  N      -4.767561      1.093200      6.605555
  C      -4.037821      1.270946      7.863126
  C      -3.228383      2.559209      7.816977
  N      -2.457571      2.618671      6.549725
  C      -2.177761      4.009982      6.128444
  C      -3.436776      4.617751      5.535863
  C      -1.224892      1.791539      6.576157
  C      -0.999219      1.277266      5.162356
  N      -2.261288      0.701442      4.692619
  H      -3.165776      5.501105      4.931527
  H      -4.110240      4.982124      6.334311
  H      -1.394032      3.970391      5.359765
  H      -1.798987      4.608668      6.974308
  H      -0.199607      0.521041      5.143719
  H      -0.674687      2.096737      4.499571
  H      -1.401754      0.940764      7.247531
  H      -0.371291      2.372833      6.964805
  H      -4.748793      1.319467      8.705255
  H      -3.379298      0.403120      8.052196
  H      -3.920274      3.412315      7.819484
  H      -2.561607      2.653245      8.691063
  C      -5.113309      4.246540      3.794581
  C      -6.374391      4.747584      4.522337
  C      -7.147150      3.632752      5.219295
  O      -7.348804      2.552488      4.272728
  C      -8.544138      2.354100      3.707788
  N      -9.660407      2.713198      4.307341
  C     -10.821480      2.457598      3.645016
  N     -10.965546      1.961137      2.433019
  C      -9.807913      1.619442      1.790167
  C      -9.843225      1.141301      0.457979
  C      -8.656186      0.808573     -0.154296
  C      -7.447744      0.914113      0.571483
  N      -7.368319      1.358508      1.818338
  C      -8.534535      1.735539      2.411781
  C      -2.227099     -0.728208      4.371074
  C      -1.731126     -1.062672      2.942982
  C      -2.798552     -1.832485      2.163439
  O      -2.622506     -1.715528      0.724319
  C      -3.117753     -0.618483      0.147644
  N      -3.699387      0.321924      0.871243
  C      -4.182299      1.405669      0.212591
  N      -4.137316      1.656414     -1.079598
  C      -3.530854      0.691596     -1.843182
  C      -3.426297      0.852527     -3.244995
  C      -2.818480     -0.141177     -3.981773
  C      -2.321236     -1.288390     -3.318996
  N      -2.397932     -1.478890     -2.009104
  C      -2.991723     -0.501929     -1.281785
  C      -6.038218      0.382308      6.724187
  C      -5.873920     -1.105118      7.086022
  C      -6.973794     -1.956689      6.483794
  O      -6.743042     -2.030635      5.047125
  C      -7.754983     -1.806638      4.203091
  N      -8.934297     -1.393411      4.626784
  C      -9.924818     -1.281017      3.702990
  N      -9.877086     -1.612296      2.428549
  C      -8.649484     -2.009735      1.969746
  C      -8.472702     -2.359802      0.609841
  C      -7.202929     -2.650295      0.158936
  C      -6.118192     -2.588508      1.063903
  N      -6.248841     -2.322819      2.357287
  C      -7.499074     -2.054193      2.806759
  H      -4.645622      5.080159      3.242403
  H      -5.418564      3.491499      3.062958
  H      -6.123624      5.508901      5.277855
  H      -7.020024      5.240500      3.778645
  H      -8.113604      3.970556      5.613415
  H      -6.555412      3.195286      6.035781
  H     -11.734867      2.720089      4.186765
  H     -10.808660      1.049584     -0.040664
  H      -8.631249      0.445869     -1.182112
  H      -6.506943      0.620576      0.101437
  H      -1.586890     -1.216957      5.125479
  H      -3.235541     -1.143069      4.512870
  H      -0.804998     -1.653010      2.983976
  H      -1.501145     -0.125781      2.418676
  H      -3.805047     -1.488557      2.431873
  H      -2.726962     -2.912866      2.341477
  H      -4.687652      2.140126      0.848912
  H      -3.828769      1.757651     -3.702144
  H      -2.715807     -0.057651     -5.064488
  H      -1.839001     -2.082407     -3.896723
  H      -6.562902      0.475376      5.766662
  H      -6.658181      0.886813      7.487893
  H      -4.902339     -1.467116      6.713861
  H      -5.876958     -1.251810      8.176782
  H      -7.976436     -1.553512      6.674081
  H      -6.923517     -2.991369      6.851496
  H     -10.866432     -0.862908      4.073297
  H      -9.343363     -2.366158     -0.047140
  H      -7.018995     -2.908627     -0.884795
  H      -5.100214     -2.765903      0.701086
  N      -4.990856      1.080704      3.714712
  H      -5.685962      0.959129      2.946687
97
Coordinates from ORCA-job orca E -6477.625622869603
  N      -4.089337      3.639005      4.673951
  Mo     -3.948349      1.689531      4.949120
  N      -4.787862      1.114650      6.615215
  C      -4.063979      1.290631      7.876416
  C      -3.234884      2.566109      7.826152
  N      -2.461060      2.607846      6.560231
  C      -2.162744      3.991987      6.129461
  C      -3.413750      4.610349      5.531367
  C      -1.241223      1.763114      6.595700
  C      -1.011085      1.242550      5.185206
  N      -2.277775      0.687050      4.703389
  H      -3.133174      5.495064      4.933379
  H      -4.090485      4.975355      6.326788
  H      -1.379864      3.937120      5.360769
  H      -1.777041      4.592925      6.970641
  H      -0.224402      0.472655      5.178032
  H      -0.665104      2.054200      4.523398
  H      -1.437078      0.914525      7.264756
  H      -0.381858      2.330992      6.991402
  H      -4.780037      1.355789      8.713213
  H      -3.419928      0.414430      8.076192
  H      -3.913579      3.429721      7.824839
  H      -2.568031      2.653588      8.700847
  C      -5.084251      4.256950      3.782943
  C      -6.344541      4.765721      4.506447
  C      -7.131174      3.662327      5.205670
  O      -7.339768      2.580437      4.263559
  C      -8.535300      2.375776      3.703784
  N      -9.651158      2.758342      4.289072
  C     -10.810710      2.496870      3.625940
  N     -10.952710      1.974264      2.424868
  C      -9.794875      1.607437      1.796121
  C      -9.826631      1.101479      0.474241
  C      -8.639146      0.743973     -0.123185
  C      -7.434465      0.853133      0.607547
  N      -7.358570      1.324083      1.844855
  C      -8.524505      1.725538      2.422946
  C      -2.254806     -0.734650      4.345676
  C      -1.770020     -1.036954      2.906888
  C      -2.838671     -1.808537      2.132241
  O      -2.663127     -1.694852      0.693229
  C      -3.143378     -0.589874      0.119738
  N      -3.721424      0.350536      0.845712
  C      -4.181635      1.447608      0.192555
  N      -4.116237      1.711776     -1.095822
  C      -3.516800      0.744763     -1.862519
  C      -3.393573      0.918213     -3.261324
  C      -2.794356     -0.078121     -4.001640
  C      -2.324285     -1.240454     -3.345459
  N      -2.418400     -1.442768     -2.038458
  C      -3.003370     -0.463130     -1.307615
  C      -6.052899      0.392693      6.728413
  C      -5.878819     -1.091351      7.098154
  C      -6.976259     -1.949279      6.501119
  O      -6.740075     -2.033080      5.065989
  C      -7.751315     -1.823422      4.218243
  N      -8.930312     -1.403279      4.635560
  C      -9.920270     -1.303284      3.709824
  N      -9.873290     -1.656878      2.441290
  C      -8.646375     -2.063839      1.989247
  C      -8.470645     -2.440462      0.636296
  C      -7.200614     -2.736285      0.189246
  C      -6.114049     -2.649288      1.090128
  N      -6.244009     -2.360501      2.378641
  C      -7.494979     -2.091285      2.825704
  H      -4.610167      5.092869      3.239511
  H      -5.387824      3.509319      3.042508
  H      -6.091385      5.529043      5.259193
  H      -6.983480      5.260385      3.758060
  H      -8.095699      4.013973      5.592280
  H      -6.548518      3.222531      6.027572
  H     -11.724696      2.778801      4.156743
  H     -10.789799      1.008019     -0.028377
  H      -8.611206      0.357122     -1.142080
  H      -6.493885      0.538632      0.152058
  H      -1.614596     -1.247150      5.083982
  H      -3.265771     -1.145207      4.481926
  H      -0.834600     -1.613523      2.924835
  H      -1.562958     -0.087887      2.394851
  H      -3.843624     -1.460907      2.402133
  H      -2.769491     -2.888569      2.313348
  H      -4.686105      2.179910      0.831075
  H      -3.776069      1.834432     -3.713462
  H      -2.678246      0.014624     -5.082234
  H      -1.849647     -2.036909     -3.926110
  H      -6.571128      0.476778      5.766448
  H      -6.683294      0.894490      7.485509
  H      -4.906121     -1.451109      6.726521
  H      -5.879862     -1.231727      8.189699
  H      -7.979506     -1.544602      6.685529
  H      -6.927151     -2.981185      6.876646
  H     -10.861127     -0.877612      4.073862
  H      -9.342137     -2.460742     -0.019640
  H      -7.017722     -3.015576     -0.849246
  H      -5.095055     -2.823818      0.728126
  N      -5.001911      1.087272      3.721734
  H      -5.706622      0.979543      2.955213
97
Coordinates from ORCA-job orca E -6477.626882174568
  N      -4.061257      3.640384      4.675297
  Mo     -3.938840      1.691425      4.966324
  N      -4.794979      1.131668      6.630158
  C      -4.080450      1.305457      7.896979
  C      -3.238297      2.572505      7.849104
  N      -2.457855      2.605238      6.587371
  C      -2.148789      3.985003      6.151323
  C      -3.393351      4.607484      5.544671
  C      -1.244864      1.751638      6.632904
  C      -1.004723      1.227098      5.225394
  N      -2.271055      0.683209      4.728714
  H      -3.106373      5.495468      4.954599
  H      -4.077901      4.968701      6.335093
  H      -1.364094      3.921725      5.384987
  H      -1.762224      4.588711      6.990232
  H      -0.225959      0.449139      5.230009
  H      -0.642459      2.033911      4.566148
  H      -1.452385      0.903353      7.299071
  H      -0.384706      2.312567      7.036740
  H      -4.803740      1.381677      8.726714
  H      -3.447567      0.423364      8.106484
  H      -3.908615      3.442672      7.845067
  H      -2.574716      2.654228      8.726830
  C      -5.048952      4.264536      3.780746
  C      -6.317522      4.771195      4.491168
  C      -7.114976      3.671470      5.184063
  O      -7.313926      2.587946      4.242442
  C      -8.505268      2.376048      3.678055
  N      -9.624114      2.782020      4.241262
  C     -10.778651      2.513688      3.571550
  N     -10.912047      1.963669      2.381861
  C      -9.750564      1.570773      1.775478
  C      -9.771125      1.034671      0.465303
  C      -8.580271      0.650285     -0.108938
  C      -7.383655      0.761968      0.634236
  N      -7.319262      1.262825      1.860400
  C      -8.486727      1.691950      2.414328
  C      -2.246084     -0.727911      4.331407
  C      -1.774728     -0.988066      2.880376
  C      -2.837743     -1.771375      2.110737
  O      -2.673626     -1.657282      0.670399
  C      -3.157375     -0.552964      0.097840
  N      -3.739124      0.386135      0.823073
  C      -4.195327      1.485394      0.169300
  N      -4.123394      1.752157     -1.117980
  C      -3.524646      0.784262     -1.884140
  C      -3.396628      0.959309     -3.282281
  C      -2.798582     -0.037950     -4.022361
  C      -2.334502     -1.202863     -3.366656
  N      -2.432504     -1.406484     -2.060044
  C      -3.015777     -0.425637     -1.329434
  C      -6.054671      0.397918      6.732325
  C      -5.876536     -1.087123      7.095264
  C      -6.980973     -1.941402      6.504576
  O      -6.760526     -2.023893      5.066392
  C      -7.783807     -1.827274      4.229476
  N      -8.961304     -1.413838      4.658198
  C      -9.963873     -1.329110      3.744214
  N      -9.930744     -1.694390      2.478676
  C      -8.706770     -2.096382      2.014807
  C      -8.546358     -2.487589      0.664030
  C      -7.279709     -2.772969      0.201509
  C      -6.181008     -2.659427      1.084481
  N      -6.295802     -2.359689      2.372033
  C      -7.543520     -2.103659      2.835482
  H      -4.570121      5.106140      3.249997
  H      -5.341425      3.524254      3.028579
  H      -6.071811      5.536763      5.244121
  H      -6.948463      5.264504      3.734996
  H      -8.083940      4.027792      5.555039
  H      -6.545299      3.233213      6.015866
  H     -11.695973      2.816274      4.084988
  H     -10.728912      0.939664     -0.047282
  H      -8.544475      0.238717     -1.117739
  H      -6.440479      0.422024      0.202143
  H      -1.598476     -1.259018      5.049695
  H      -3.254920     -1.144748      4.463980
  H      -0.824534     -1.540230      2.870741
  H      -1.602733     -0.023761      2.384183
  H      -3.844774     -1.435343      2.387505
  H      -2.755055     -2.850377      2.292701
  H      -4.699109      2.218564      0.807452
  H      -3.775200      1.877274     -3.734248
  H      -2.679165      0.055981     -5.102522
  H      -1.861544     -2.000447     -3.947163
  H      -6.567444      0.482873      5.767424
  H      -6.693171      0.891366      7.488220
  H      -4.907045     -1.446227      6.714606
  H      -5.869011     -1.230868      8.186330
  H      -7.980876     -1.533566      6.699869
  H      -6.932139     -2.974461      6.876906
  H     -10.902480     -0.905718      4.115945
  H      -9.426651     -2.525810      0.020890
  H      -7.108945     -3.063193     -0.836074
  H      -5.164977     -2.819711      0.708292
  N      -4.988000      1.091098      3.735589
  H      -5.698779      0.990166      2.969646
97
Coordinates from ORCA-job orca E -6477.628084914999
  N      -4.043633      3.640612      4.680231
  Mo     -3.940680      1.692339      4.983468
  N      -4.811465      1.146114      6.645071
  C      -4.104992      1.316313      7.916524
  C      -3.248839      2.574052      7.871309
  N      -2.462907      2.597692      6.613199
  C      -2.141585      3.972709      6.172598
  C      -3.379180      4.601906      5.559850
  C      -1.257485      1.734619      6.666601
  C      -1.010217      1.205646      5.261830
  N      -2.277556      0.675147      4.753239
  H      -3.085074      5.492141      4.976755
  H      -4.069090      4.960964      6.346483
  H      -1.356311      3.900127      5.407605
  H      -1.751743      4.577714      7.009109
  H      -0.240782      0.418596      5.276692
  H      -0.631835      2.006834      4.604509
  H      -1.475190      0.887672      7.331287
  H      -0.395453      2.288423      7.076192
  H      -4.834386      1.403450      8.739990
  H      -3.483743      0.427879      8.134409
  H      -3.909428      3.451605      7.865912
  H      -2.587927      2.648254      8.751683
  C      -5.023434      4.274145      3.784394
  C      -6.294766      4.783801      4.487127
  C      -7.104994      3.689470      5.173247
  O      -7.305566      2.609677      4.227988
  C      -8.496503      2.404011      3.661063
  N      -9.613304      2.834505      4.209810
  C     -10.766867      2.573295      3.535608
  N     -10.900042      2.007274      2.353640
  C      -9.740076      1.588457      1.761506
  C      -9.758798      1.034742      0.458967
  C      -8.569548      0.625721     -0.101477
  C      -7.376808      0.729856      0.648412
  N      -7.314497      1.246914      1.868349
  C      -8.479170      1.700543      2.407743
  C      -2.254976     -0.724394      4.316238
  C      -1.798511     -0.943841      2.854080
  C      -2.855127     -1.741918      2.091685
  O      -2.700224     -1.634221      0.650224
  C      -3.184228     -0.530481      0.076691
  N      -3.760365      0.412176      0.801990
  C      -4.210708      1.514083      0.148101
  N      -4.139645      1.778981     -1.139365
  C      -3.551020      0.805251     -1.906219
  C      -3.426782      0.977063     -3.305043
  C      -2.839103     -0.025922     -4.045711
  C      -2.381698     -1.193351     -3.389963
  N      -2.475807     -1.393842     -2.082562
  C      -3.048442     -0.407207     -1.351468
  C      -6.064121      0.399176      6.736513
  C      -5.873184     -1.083758      7.100967
  C      -6.972787     -1.945729      6.512654
  O      -6.745750     -2.035926      5.076008
  C      -7.765070     -1.847721      4.232492
  N      -8.941672     -1.420621      4.650051
  C      -9.938375     -1.338249      3.729559
  N      -9.901205     -1.717490      2.468317
  C      -8.678704     -2.137153      2.016581
  C      -8.514583     -2.547565      0.671995
  C      -7.248528     -2.853168      0.220681
  C      -6.153557     -2.738552      1.108172
  N      -6.272489     -2.418804      2.390524
  C      -7.520159     -2.145304      2.843810
  H      -4.537600      5.119485      3.265650
  H      -5.310423      3.542429      3.021611
  H      -6.050422      5.548560      5.241284
  H      -6.917879      5.280704      3.726765
  H      -8.073933      4.054508      5.535575
  H      -6.546595      3.245355      6.009510
  H     -11.683211      2.896852      4.037830
  H     -10.713941      0.946759     -0.059739
  H      -8.532886      0.199595     -1.104164
  H      -6.435677      0.368723      0.229889
  H      -1.601211     -1.275473      5.013359
  H      -3.262853     -1.144327      4.445769
  H      -0.833776     -1.469087      2.817365
  H      -1.662748      0.033633      2.372967
  H      -3.864250     -1.415318      2.372057
  H      -2.760612     -2.819090      2.279270
  H      -4.704657      2.252728      0.787748
  H      -3.800201      1.897034     -3.757159
  H      -2.722951      0.065458     -5.126421
  H      -1.917670     -1.995807     -3.970899
  H      -6.569662      0.478835      5.767346
  H      -6.714690      0.884535      7.487455
  H      -4.901818     -1.436846      6.719478
  H      -5.863478     -1.225370      8.192266
  H      -7.974160     -1.538810      6.702243
  H      -6.922988     -2.976487      6.891119
  H     -10.876114     -0.905196      4.092058
  H      -9.391245     -2.583915      0.023902
  H      -7.075225     -3.159888     -0.811705
  H      -5.136803     -2.911318      0.739767
  N      -4.988485      1.096722      3.749244
  H      -5.704966      1.001041      2.985178
97
Coordinates from ORCA-job orca E -6477.629171608620
  N      -4.025907      3.635132      4.679924
  Mo     -3.940453      1.688091      4.997161
  N      -4.827243      1.159291      6.657166
  C      -4.128240      1.327910      7.932456
  C      -3.259405      2.576741      7.888150
  N      -2.467780      2.588825      6.634015
  C      -2.133771      3.958498      6.186589
  C      -3.363816      4.593269      5.565667
  C      -1.269610      1.716846      6.698047
  C      -1.015239      1.178885      5.297898
  N      -2.282917      0.659292      4.778485
  H      -3.062391      5.483198      4.985915
  H      -4.058347      4.953352      6.347686
  H      -1.347027      3.874948      5.424141
  H      -1.741272      4.565879      7.020175
  H      -0.255229      0.382993      5.325058
  H      -0.620946      1.972577      4.640516
  H      -1.496507      0.874219      7.365206
  H      -0.405871      2.265647      7.110808
  H      -4.863279      1.426875      8.749757
  H      -3.518311      0.433871      8.159736
  H      -3.910570      3.461262      7.879147
  H      -2.601630      2.645490      8.771287
  C      -4.997729      4.274675      3.779836
  C      -6.270758      4.792012      4.473993
  C      -7.094283      3.707158      5.158634
  O      -7.300967      2.626911      4.214937
  C      -8.492911      2.426401      3.648042
  N      -9.606879      2.880783      4.182865
  C     -10.760148      2.623438      3.506591
  N     -10.894511      2.038894      2.333755
  C      -9.736705      1.594772      1.755715
  C      -9.753941      1.021209      0.461943
  C      -8.566338      0.588825     -0.084518
  C      -7.377580      0.686780      0.672184
  N      -7.316658      1.223345      1.884033
  C      -8.478249      1.701291      2.407454
  C      -2.261130     -0.727245      4.301957
  C      -1.816522     -0.901249      2.830479
  C      -2.861003     -1.713576      2.067289
  O      -2.706477     -1.608150      0.626256
  C      -3.193443     -0.506026      0.052309
  N      -3.772458      0.434841      0.777686
  C      -4.222603      1.537175      0.124139
  N      -4.152150      1.802111     -1.163215
  C      -3.563884      0.828459     -1.930557
  C      -3.441612      0.999771     -3.329585
  C      -2.854379     -0.003223     -4.070638
  C      -2.395767     -1.170284     -3.415146
  N      -2.487721     -1.370182     -2.107463
  C      -3.059589     -0.383376     -1.376045
  C      -6.075099      0.403707      6.740469
  C      -5.873731     -1.077181      7.106957
  C      -6.969663     -1.946550      6.523598
  O      -6.739158     -2.043311      5.088323
  C      -7.757427     -1.863126      4.242216
  N      -8.933635     -1.430374      4.654593
  C      -9.928203     -1.352203      3.731484
  N      -9.889192     -1.739231      2.472671
  C      -8.667254     -2.167068      2.026915
  C      -8.501863     -2.590050      0.686489
  C      -7.236031     -2.905183      0.240727
  C      -6.142599     -2.788516      1.130077
  N      -6.263290     -2.457440      2.409367
  C      -7.510817     -2.174032      2.856961
  H      -4.503874      5.121044      3.270048
  H      -5.280992      3.548403      3.010384
  H      -6.025758      5.558045      5.226650
  H      -6.885712      5.290848      3.708227
  H      -8.061450      4.083543      5.513749
  H      -6.545983      3.258883      5.999277
  H     -11.674773      2.968303      3.997675
  H     -10.706343      0.938792     -0.062744
  H      -8.528673      0.150118     -1.081745
  H      -6.438848      0.304931      0.267499
  H      -1.601517     -1.297902      4.977245
  H      -3.267806     -1.151544      4.426235
  H      -0.837007     -1.396130      2.768713
  H      -1.718303      0.090036      2.369588
  H      -3.875064     -1.399045      2.345180
  H      -2.753391     -2.789050      2.258464
  H      -4.716542      2.275593      0.764063
  H      -3.816166      1.919314     -3.781658
  H      -2.739652      0.087930     -5.151537
  H      -1.932772     -1.973109     -3.996423
  H      -6.575098      0.478711      5.768049
  H      -6.734853      0.883239      7.487254
  H      -4.901707     -1.425088      6.722390
  H      -5.859525     -1.216591      8.198513
  H      -7.972478     -1.541246      6.709636
  H      -6.917160     -2.974985      6.907957
  H     -10.866223     -0.915907      4.089465
  H      -9.377568     -2.630260      0.037210
  H      -7.062024     -3.223045     -0.788170
  H      -5.125754     -2.970335      0.766350
  N      -4.985675      1.094029      3.759896
  H      -5.705018      0.995155      2.998337
97
Coordinates from ORCA-job orca E -6477.630186479556
  N      -4.006949      3.631561      4.685691
  Mo     -3.939528      1.685488      5.014984
  N      -4.843109      1.174013      6.672536
  C      -4.150770      1.338991      7.951509
  C      -3.268440      2.578062      7.909155
  N      -2.471392      2.579388      6.658774
  C      -2.124461      3.944102      6.206375
  C      -3.346647      4.585527      5.578019
  C      -1.280558      1.698576      6.732076
  C      -1.020073      1.152288      5.336468
  N      -2.288342      0.644209      4.807659
  H      -3.037280      5.475045      5.001914
  H      -4.045493      4.946941      6.355513
  H      -1.335991      3.850229      5.446794
  H      -1.729186      4.552259      7.038097
  H      -0.270417      0.346977      5.375126
  H      -0.609532      1.938037      4.679125
  H      -1.516337      0.860855      7.402315
  H      -0.414783      2.242452      7.147138
  H      -4.890623      1.449597      8.763190
  H      -3.553007      0.438729      8.186892
  H      -3.909244      3.470062      7.897430
  H      -2.613715      2.639983      8.795077
  C      -4.967807      4.278439      3.779967
  C      -6.244960      4.799271      4.463387
  C      -7.078105      3.717092      5.139565
  O      -7.280590      2.638703      4.191968
  C      -8.472494      2.441704      3.623284
  N      -9.583512      2.915083      4.147405
  C     -10.736992      2.662252      3.469988
  N     -10.873590      2.063002      2.304920
  C      -9.718467      1.598355      1.737522
  C      -9.736818      1.008115      0.451399
  C      -8.552098      0.555392     -0.084582
  C      -7.365503      0.648621      0.675825
  N      -7.303153      1.201723      1.880551
  C      -8.461029      1.700024      2.392355
  C      -2.267027     -0.727031      4.289441
  C      -1.839096     -0.851823      2.808491
  C      -2.868839     -1.680913      2.045311
  O      -2.716800     -1.575578      0.604547
  C      -3.212195     -0.477621      0.029714
  N      -3.795173      0.461394      0.754633
  C      -4.249999      1.561455      0.100035
  N      -4.183237      1.823891     -1.187968
  C      -3.594026      0.850649     -1.955020
  C      -3.477132      1.018996     -3.354853
  C      -2.888260      0.016544     -4.095357
  C      -2.422703     -1.146997     -3.438517
  N      -2.509251     -1.343888     -2.129997
  C      -3.082879     -0.357629     -1.399204
  C      -6.087525      0.412017      6.747880
  C      -5.878112     -1.067097      7.116268
  C      -6.970660     -1.943967      6.538024
  O      -6.736959     -2.050661      5.104092
  C      -7.753435     -1.879270      4.254089
  N      -8.930157     -1.441329      4.659271
  C      -9.921115     -1.368238      3.731818
  N      -9.877874     -1.762633      2.475453
  C      -8.655728     -2.198529      2.037852
  C      -8.486445     -2.632160      0.701365
  C      -7.220223     -2.957092      0.263703
  C      -6.130393     -2.840860      1.157615
  N      -6.255089     -2.499344      2.433780
  C      -7.503088     -2.204676      2.872944
  H      -4.464960      5.125874      3.280599
  H      -5.246175      3.558351      3.002865
  H      -6.003409      5.564443      5.218049
  H      -6.851636      5.300613      3.692632
  H      -8.047066      4.096938      5.485970
  H      -6.539817      3.264699      5.984436
  H     -11.649423      3.024254      3.952715
  H     -10.687703      0.929890     -0.076705
  H      -8.515909      0.104837     -1.076603
  H      -6.430393      0.247356      0.281857
  H      -1.598490     -1.316728      4.938902
  H      -3.271431     -1.157325      4.411108
  H      -0.844399     -1.310955      2.718909
  H      -1.785174      0.152921      2.370480
  H      -3.888204     -1.382445      2.322501
  H      -2.743708     -2.754205      2.239019
  H      -4.742267      2.301575      0.739624
  H      -3.856862      1.935851     -3.808044
  H      -2.777414      0.105583     -5.176832
  H      -1.958671     -1.949541     -4.019343
  H      -6.582269      0.483805      5.772504
  H      -6.755106      0.886801      7.490790
  H      -4.905800     -1.410688      6.728539
  H      -5.859028     -1.203825      8.208114
  H      -7.974954     -1.540172      6.719442
  H      -6.915613     -2.969396      6.929930
  H     -10.860779     -0.931083      4.083941
  H      -9.359499     -2.673514      0.048670
  H      -7.043237     -3.283478     -0.762006
  H      -5.113039     -3.031892      0.800343
  N      -4.982892      1.094363      3.774833
  H      -5.704085      0.989087      3.016483
97
Coordinates from ORCA-job orca E -6477.631120355388
  N      -3.987940      3.628724      4.693079
  Mo     -3.935606      1.683312      5.030592
  N      -4.856716      1.185193      6.683878
  C      -4.172132      1.345967      7.967388
  C      -3.278855      2.577105      7.929370
  N      -2.475577      2.570367      6.683133
  C      -2.116531      3.931387      6.228445
  C      -3.330602      4.578904      5.591919
  C      -1.290870      1.682184      6.765718
  C      -1.022375      1.129509      5.374338
  N      -2.289850      0.631683      4.834450
  H      -3.013626      5.468247      5.019758
  H      -4.034129      4.941102      6.364816
  H      -1.324888      3.829339      5.473117
  H      -1.720759      4.539159      7.060222
  H      -0.282326      0.315814      5.424215
  H      -0.595938      1.908350      4.718534
  H      -1.535596      0.848564      7.437887
  H      -0.424205      2.221862      7.184466
  H      -4.917152      1.465305      8.773277
  H      -3.584804      0.440583      8.209581
  H      -3.911090      3.475149      7.915124
  H      -2.627929      2.632828      8.818498
  C      -4.939094      4.282000      3.781905
  C      -6.218785      4.809994      4.456582
  C      -7.065619      3.737215      5.129597
  O      -7.274718      2.658327      4.183537
  C      -8.466546      2.466318      3.612715
  N      -9.574882      2.963114      4.120379
  C     -10.726745      2.713043      3.439021
  N     -10.862951      2.094803      2.283610
  C      -9.709893      1.604637      1.733651
  C      -9.725089      0.991917      0.457973
  C      -8.542248      0.511958     -0.058494
  C      -7.361801      0.599271      0.712187
  N      -7.302058      1.174960      1.906260
  C      -8.456525      1.700988      2.396760
  C      -2.265090     -0.722924      4.274995
  C      -1.854207     -0.798491      2.786173
  C      -2.865803     -1.646376      2.021078
  O      -2.714224     -1.539181      0.580444
  C      -3.222329     -0.449361      0.000457
  N      -3.817904      0.486288      0.719551
  C      -4.281726      1.579022      0.058622
  N      -4.214930      1.835865     -1.230463
  C      -3.615129      0.864759     -1.991726
  C      -3.498124      1.027055     -3.392280
  C      -2.897335      0.027181     -4.126686
  C      -2.419977     -1.127729     -3.463061
  N      -2.506129     -1.318648     -2.153614
  C      -3.091744     -0.334927     -1.428810
  C      -6.098388      0.417383      6.750828
  C      -5.882558     -1.060938      7.118993
  C      -6.971801     -1.944048      6.543733
  O      -6.735942     -2.058074      5.110765
  C      -7.752209     -1.893124      4.259238
  N      -8.928244     -1.450437      4.661187
  C      -9.919047     -1.383265      3.732971
  N      -9.876448     -1.787391      2.479644
  C      -8.655303     -2.230038      2.045783
  C      -8.487475     -2.676934      0.713494
  C      -7.221985     -3.008196      0.278642
  C      -6.131804     -2.886263      1.171431
  N      -6.255287     -2.533287      2.444612
  C      -7.502683     -2.231183      2.880872
  H      -4.427902      5.129771      3.291596
  H      -5.214584      3.566655      2.999391
  H      -5.977149      5.574945      5.211455
  H      -6.816344      5.314585      3.680817
  H      -8.032612      4.127129      5.469917
  H      -6.536816      3.280429      5.978133
  H     -11.637692      3.096150      3.908082
  H     -10.671910      0.918295     -0.078073
  H      -8.503879      0.044891     -1.042703
  H      -6.429873      0.173190      0.336810
  H      -1.586071     -1.328606      4.898294
  H      -3.265937     -1.162126      4.393862
  H      -0.845168     -1.218826      2.670597
  H      -1.846888      0.217647      2.371553
  H      -3.891091     -1.367171      2.296951
  H      -2.720119     -2.716863      2.216754
  H      -4.779822      2.319192      0.693332
  H      -3.887019      1.937379     -3.850848
  H      -2.785889      0.111812     -5.208468
  H      -1.946415     -1.928228     -4.039031
  H      -6.588109      0.487602      5.772751
  H      -6.772801      0.887497      7.490575
  H      -4.909893     -1.399932      6.727924
  H      -5.859170     -1.196964      8.210823
  H      -7.977695     -1.542594      6.721359
  H      -6.913881     -2.967139      6.941349
  H     -10.858498     -0.942686      4.081716
  H      -9.361135     -2.724151      0.061882
  H      -7.045814     -3.344110     -0.744138
  H      -5.115058     -3.082991      0.815678
  N      -4.973965      1.096568      3.784816
  H      -5.694350      0.983485      3.027023
97
Coordinates from ORCA-job orca E -6477.631973084207
  N      -3.970189      3.623468      4.698125
  Mo     -3.936246      1.679523      5.046414
  N      -4.870237      1.199241      6.698779
  C      -4.188856      1.356875      7.984418
  C      -3.282058      2.577743      7.945529
  N      -2.476408      2.558478      6.700867
  C      -2.103670      3.914540      6.241444
  C      -3.310373      4.570076      5.599325
  C      -1.299942      1.659866      6.791198
  C      -1.029644      1.097955      5.404191
  N      -2.299282      0.613658      4.857352
  H      -2.985117      5.456957      5.028052
  H      -4.014870      4.937171      6.368986
  H      -1.311148      3.801996      5.488480
  H      -1.704008      4.521717      7.071785
  H      -0.301657      0.273979      5.463781
  H      -0.586863      1.867512      4.747939
  H      -1.554193      0.832337      7.467359
  H      -0.429846      2.193893      7.210063
  H      -4.935833      1.487559      8.786830
  H      -3.612770      0.445922      8.232784
  H      -3.903665      3.483133      7.928627
  H      -2.632053      2.627869      8.835615
  C      -4.910806      4.282590      3.780643
  C      -6.193101      4.817431      4.444590
  C      -7.050258      3.749620      5.111255
  O      -7.258819      2.671174      4.163966
  C      -8.450312      2.479426      3.593022
  N      -9.555760      2.993956      4.089213
  C     -10.707508      2.743935      3.407882
  N     -10.845666      2.107947      2.262443
  C      -9.695577      1.597726      1.724563
  C      -9.712705      0.963393      0.459449
  C      -8.533393      0.461553     -0.043976
  C      -7.355103      0.548932      0.729742
  N      -7.292544      1.146877      1.912779
  C      -8.443215      1.693777      2.389807
  C      -2.277443     -0.722639      4.255841
  C      -1.882196     -0.749539      2.761599
  C      -2.875083     -1.612897      1.991161
  O      -2.714927     -1.503126      0.552142
  C      -3.230958     -0.419065     -0.031255
  N      -3.843551      0.508804      0.683440
  C      -4.314070      1.596979      0.019637
  N      -4.240974      1.854685     -1.268843
  C      -3.625022      0.890520     -2.026054
  C      -3.500390      1.054263     -3.425784
  C      -2.882467      0.061763     -4.155922
  C      -2.395659     -1.087254     -3.488902
  N      -2.488605     -1.279353     -2.180159
  C      -3.091299     -0.302905     -1.459523
  C      -6.110764      0.429073      6.762834
  C      -5.890420     -1.047962      7.132503
  C      -6.978223     -1.936516      6.563414
  O      -6.742897     -2.059685      5.130992
  C      -7.760184     -1.903850      4.278723
  N      -8.937530     -1.462249      4.678055
  C      -9.928990     -1.405636      3.749836
  N      -9.885574     -1.818455      2.499481
  C      -8.663325     -2.260858      2.068463
  C      -8.495056     -2.717727      0.739643
  C      -7.228872     -3.049290      0.306985
  C      -6.138800     -2.918044      1.198511
  N      -6.262360     -2.555057      2.468863
  C      -7.510464     -2.252325      2.902993
  H      -4.391073      5.128474      3.296179
  H      -5.184597      3.569971      2.994984
  H      -5.953955      5.581767      5.200887
  H      -6.781422      5.324536      3.663367
  H      -8.017496      4.144768      5.444825
  H      -6.530140      3.289209      5.963265
  H     -11.616413      3.142794      3.867627
  H     -10.658159      0.890623     -0.079117
  H      -8.496668     -0.021969     -1.020269
  H      -6.427277      0.103889      0.366613
  H      -1.591085     -1.347097      4.851874
  H      -3.276752     -1.166515      4.370869
  H      -0.861319     -1.132731      2.623619
  H      -1.916288      0.275553      2.370099
  H      -3.905977     -1.348292      2.261305
  H      -2.714860     -2.681012      2.188661
  H      -4.824204      2.332030      0.650579
  H      -3.897010      1.959840     -3.887070
  H      -2.764595      0.147744     -5.236898
  H      -1.908320     -1.881820     -4.061556
  H      -6.598162      0.497214      5.783341
  H      -6.788458      0.897768      7.500450
  H      -4.918633     -1.384341      6.736836
  H      -5.860726     -1.181839      8.224365
  H      -7.985198     -1.536906      6.738626
  H      -6.916991     -2.956758      6.967813
  H     -10.870272     -0.967322      4.096123
  H      -9.369104     -2.773269      0.089257
  H      -7.052222     -3.393203     -0.713030
  H      -5.122037     -3.117280      0.844361
  N      -4.976109      1.097217      3.799914
  H      -5.698506      0.976257      3.044642
97
Coordinates from ORCA-job orca E -6477.632752699520
  N      -3.955205      3.617378      4.703824
  Mo     -3.936390      1.674992      5.061051
  N      -4.882463      1.208749      6.711361
  C      -4.205367      1.364630      7.999636
  C      -3.287826      2.577341      7.960559
  N      -2.478967      2.547610      6.717866
  C      -2.094254      3.899354      6.255148
  C      -3.293875      4.561379      5.606826
  C      -1.309146      1.640859      6.816206
  C      -1.035296      1.070666      5.433532
  N      -2.305903      0.598555      4.879420
  H      -2.960815      5.445691      5.036118
  H      -3.999776      4.933332      6.372866
  H      -1.299932      3.778198      5.505369
  H      -1.692765      4.505915      7.085022
  H      -0.318565      0.237476      5.503099
  H      -0.576954      1.831234      4.777123
  H      -1.572281      0.818766      7.495535
  H      -0.437038      2.170622      7.236137
  H      -4.954881      1.504422      8.798198
  H      -3.638280      0.449619      8.253990
  H      -3.900932      3.488451      7.940437
  H      -2.639357      2.623569      8.851916
  C      -4.885450      4.282002      3.780108
  C      -6.168243      4.826585      4.435804
  C      -7.038251      3.767821      5.099233
  O      -7.252258      2.689580      4.153012
  C      -8.444062      2.502301      3.582021
  N      -9.545427      3.036632      4.066437
  C     -10.697461      2.788964      3.384773
  N     -10.838889      2.135760      2.249501
  C      -9.692879      1.603852      1.724030
  C      -9.713088      0.948192      0.469818
  C      -8.537925      0.424221     -0.020676
  C      -7.361183      0.511839      0.755273
  N      -7.295521      1.129963      1.927677
  C      -8.441643      1.697504      2.391550
  C      -2.284069     -0.719001      4.238258
  C      -1.906003     -0.698725      2.740208
  C      -2.876946     -1.580706      1.964368
  O      -2.709440     -1.467824      0.526605
  C      -3.236658     -0.392252     -0.062819
  N      -3.868312      0.528667      0.644277
  C      -4.348476      1.608800     -0.026200
  N      -4.268612      1.863959     -1.314674
  C      -3.633364      0.906479     -2.064285
  C      -3.500074      1.068284     -3.463440
  C      -2.861451      0.083257     -4.185815
  C      -2.362512     -1.056319     -3.511619
  N      -2.463137     -1.246326     -2.203183
  C      -3.086548     -0.277314     -1.490177
  C      -6.120799      0.434207      6.771673
  C      -5.895391     -1.041837      7.141953
  C      -6.981006     -1.935562      6.576986
  O      -6.744853     -2.066885      5.145228
  C      -7.762161     -1.917838      4.291706
  N      -8.939411     -1.473041      4.687665
  C      -9.931122     -1.424051      3.759313
  N      -9.888184     -1.847255      2.512503
  C      -8.666154     -2.293476      2.084858
  C      -8.498853     -2.761657      0.759851
  C      -7.233111     -3.097925      0.329620
  C      -6.142655     -2.959285      1.219409
  N      -6.264939     -2.584256      2.486442
  C      -7.512868     -2.277608      2.918690
  H      -4.357270      5.125105      3.300061
  H      -5.159065      3.571245      2.992615
  H      -5.928301      5.590392      5.192421
  H      -6.747432      5.337110      3.649962
  H      -8.003617      4.172193      5.427088
  H      -6.526847      3.303711      5.954587
  H     -11.603432      3.205329      3.834688
  H     -10.657397      0.877080     -0.070977
  H      -8.503592     -0.076245     -0.988408
  H      -6.437301      0.049327      0.403600
  H      -1.588417     -1.358808      4.806657
  H      -3.280582     -1.169714      4.350636
  H      -0.873531     -1.040887      2.581233
  H      -1.984237      0.332197      2.370991
  H      -3.913589     -1.333873      2.229624
  H      -2.698938     -2.645731      2.163648
  H      -4.870195      2.340834      0.598763
  H      -3.906496      1.966585     -3.930363
  H      -2.736242      0.168014     -5.266055
  H      -1.858320     -1.844764     -4.078119
  H      -6.605340      0.500403      5.790540
  H      -6.802420      0.900611      7.507085
  H      -4.923777     -1.375038      6.742998
  H      -5.860955     -1.174477      8.233773
  H      -7.989294     -1.538028      6.749122
  H      -6.917015     -2.953323      6.987244
  H     -10.872742     -0.984487      4.102852
  H      -9.373303     -2.821965      0.110460
  H      -7.056998     -3.450730     -0.687440
  H      -5.126469     -3.163018      0.866390
  N      -4.976113      1.096260      3.813108
  H      -5.698944      0.966917      3.058550
97
Coordinates from ORCA-job orca E -6477.633467874611
  N      -3.938554      3.608764      4.704920
  Mo     -3.939906      1.668645      5.074006
  N      -4.896670      1.220388      6.723685
  C      -4.222621      1.375790      8.013688
  C      -3.291984      2.578213      7.971207
  N      -2.481021      2.533646      6.729946
  C      -2.080847      3.879348      6.261897
  C      -3.271822      4.550163      5.606821
  C      -1.320651      1.615277      6.836881
  C      -1.045640      1.034565      5.458784
  N      -2.318612      0.578086      4.897694
  H      -2.928575      5.429352      5.034263
  H      -3.976931      4.931368      6.369030
  H      -1.285453      3.746465      5.515183
  H      -1.675712      4.485382      7.090379
  H      -0.342830      0.190340      5.538823
  H      -0.569608      1.783841      4.801555
  H      -1.595356      0.799967      7.519744
  H      -0.444992      2.138514      7.257441
  H      -4.973669      1.527668      8.808641
  H      -3.666136      0.456190      8.275137
  H      -3.894577      3.496184      7.945999
  H      -2.644297      2.621219      8.863237
  C      -4.857052      4.278817      3.773453
  C      -6.139250      4.836430      4.419491
  C      -7.021673      3.787779      5.081925
  O      -7.239314      2.707824      4.138610
  C      -8.431977      2.519623      3.570342
  N      -9.529491      3.071614      4.043807
  C     -10.682688      2.822173      3.364622
  N     -10.828374      2.149519      2.241369
  C      -9.686384      1.598006      1.727281
  C      -9.711129      0.919614      0.485271
  C      -8.539896      0.377223      0.005531
  C      -7.363050      0.469252      0.780801
  N      -7.293275      1.108209      1.941764
  C      -8.434998      1.693661      2.394224
  C      -2.300173     -0.720006      4.217186
  C      -1.937758     -0.652191      2.717509
  C      -2.884577     -1.550344      1.931345
  O      -2.705799     -1.430858      0.495829
  C      -3.241685     -0.361381     -0.096778
  N      -3.893916      0.549244      0.604849
  C      -4.381865      1.623930     -0.069235
  N      -4.292695      1.881535     -1.356581
  C      -3.636026      0.934321     -2.100702
  C      -3.490855      1.099916     -3.498240
  C      -2.829821      0.125695     -4.215109
  C      -2.320274     -1.006842     -3.536973
  N      -2.431699     -1.200121     -2.229870
  C      -3.077470     -0.241787     -1.522308
  C      -6.134975      0.445120      6.782781
  C      -5.907667     -1.029358      7.157607
  C      -6.992428     -1.927580      6.598646
  O      -6.754042     -2.069669      5.168216
  C      -7.770662     -1.930545      4.312457
  N      -8.949936     -1.486785      4.703351
  C      -9.941214     -1.449883      3.773871
  N      -9.895349     -1.883375      2.530670
  C      -8.671117     -2.328508      2.108089
  C      -8.501040     -2.807905      0.787427
  C      -7.233867     -3.144676      0.361671
  C      -6.144765     -2.994705      1.251321
  N      -6.269201     -2.607485      2.514480
  C      -7.518611     -2.301183      2.942815
  H      -4.319048      5.116458      3.294864
  H      -5.131947      3.568233      2.986270
  H      -5.897767      5.601156      5.174738
  H      -6.709218      5.348892      3.628103
  H      -7.985411      4.201253      5.403074
  H      -6.518631      3.322676      5.941810
  H     -11.585531      3.255110      3.805185
  H     -10.655475      0.846912     -0.055292
  H      -8.508714     -0.140694     -0.953052
  H      -6.442156     -0.005860      0.437604
  H      -1.597204     -1.375741      4.757743
  H      -3.295011     -1.175376      4.325490
  H      -0.894912     -0.951900      2.540308
  H      -2.059440      0.382851      2.372862
  H      -3.927340     -1.321078      2.189037
  H      -2.690285     -2.612641      2.130054
  H      -4.919694      2.348338      0.550949
  H      -3.906214      1.992535     -3.968244
  H      -2.694879      0.213584     -5.293956
  H      -1.797946     -1.786585     -4.099150
  H      -6.616968      0.508082      5.800125
  H      -6.818819      0.912938      7.515211
  H      -4.936549     -1.362434      6.757135
  H      -5.869695     -1.158092      8.249777
  H      -8.001533     -1.530120      6.766159
  H      -6.927698     -2.942096      7.016833
  H     -10.885108     -1.011964      4.113378
  H      -9.374793     -2.876503      0.137842
  H      -7.055630     -3.506726     -0.651791
  H      -5.127828     -3.199992      0.901331
  N      -4.982214      1.094719      3.826062
  H      -5.705667      0.961126      3.072306
97
Coordinates from ORCA-job orca E -6477.634109098415
  N      -3.921715      3.596745      4.702405
  Mo     -3.944094      1.659279      5.084600
  N      -4.910091      1.230334      6.734483
  C      -4.239040      1.387949      8.025800
  C      -3.295592      2.579920      7.977518
  N      -2.482847      2.518177      6.737883
  C      -2.065997      3.856612      6.263090
  C      -3.247773      4.536459      5.600692
  C      -1.333064      1.587366      6.854465
  C      -1.057228      0.994495      5.481709
  N      -2.332246      0.554254      4.913182
  H      -2.893604      5.408760      5.024300
  H      -3.950843      4.929464      6.358772
  H      -1.269856      3.710426      5.519643
  H      -1.656749      4.462698      7.089469
  H      -0.369259      0.139156      5.573486
  H      -0.562889      1.730985      4.823174
  H      -1.620406      0.779731      7.541141
  H      -0.453586      2.103437      7.275657
  H      -4.991404      1.553453      8.816799
  H      -3.693081      0.464524      8.295995
  H      -3.887811      3.504376      7.945089
  H      -2.648720      2.621655      8.870145
  C      -4.828274      4.270879      3.762317
  C      -6.108447      4.845609      4.397611
  C      -7.006236      3.811225      5.061605
  O      -7.229844      2.727871      4.124030
  C      -8.423488      2.538482      3.559094
  N      -9.517411      3.107247      4.020917
  C     -10.671400      2.854668      3.344108
  N     -10.820801      2.161710      2.233761
  C      -9.682276      1.591924      1.731715
  C      -9.710407      0.890410      0.502674
  C      -8.542094      0.331951      0.034024
  C      -7.364958      0.431607      0.807952
  N      -7.292685      1.091407      1.956986
  C      -8.431082      1.691719      2.397945
  C      -2.317013     -0.724434      4.195917
  C      -1.968328     -0.609903      2.696790
  C      -2.889880     -1.521511      1.897045
  O      -2.699677     -1.391924      0.464254
  C      -3.245064     -0.327982     -0.129812
  N      -3.919599      0.569799      0.567293
  C      -4.416348      1.639231     -0.109195
  N      -4.316390      1.902370     -1.394509
  C      -3.636804      0.967973     -2.134110
  C      -3.478820      1.140381     -3.529405
  C      -2.794134      0.179298     -4.241744
  C      -2.273623     -0.946771     -3.561211
  N      -2.396603     -1.146017     -2.256060
  C      -3.066039     -0.200741     -1.553015
  C      -6.148889      0.455460      6.794074
  C      -5.921929     -1.016947      7.176665
  C      -7.007191     -1.918517      6.624333
  O      -6.766107     -2.073442      5.195594
  C      -7.781401     -1.945179      4.336803
  N      -8.963031     -1.502457      4.721364
  C      -9.952766     -1.477839      3.789899
  N      -9.903000     -1.922436      2.550824
  C      -8.676240     -2.366414      2.134544
  C      -8.501998     -2.856925      0.818535
  C      -7.233029     -3.194115      0.398490
  C      -6.146220     -3.032640      1.288879
  N      -6.274097     -2.633126      2.547852
  C      -7.525312     -2.327265      2.971045
  H      -4.279501      5.100916      3.282793
  H      -5.105574      3.558629      2.977435
  H      -5.863399      5.612499      5.149507
  H      -6.668064      5.359221      3.599603
  H      -7.967217      4.237376      5.374285
  H      -6.513276      3.346513      5.927622
  H     -11.571413      3.303096      3.774809
  H     -10.654822      0.813612     -0.037158
  H      -8.513461     -0.204478     -0.914356
  H      -6.446160     -0.054523      0.474281
  H      -1.608043     -1.394870      4.709889
  H      -3.310638     -1.183544      4.299040
  H      -0.916656     -0.866480      2.504516
  H      -2.132664      0.427526      2.377910
  H      -3.938619     -1.310282      2.146548
  H      -2.679606     -2.581309      2.092823
  H      -4.970023      2.354867      0.507087
  H      -3.903452      2.027645     -4.001221
  H      -2.648712      0.272616     -5.318750
  H      -1.732106     -1.715922     -4.119769
  H      -6.628203      0.513656      5.809811
  H      -6.834421      0.926834      7.522613
  H      -4.951458     -1.352525      6.776654
  H      -5.882035     -1.139595      8.269470
  H      -8.016276     -1.518811      6.786367
  H      -6.944294     -2.929341      7.051678
  H     -10.899516     -1.042872      4.124815
  H      -9.374234     -2.933538      0.167836
  H      -7.051695     -3.565239     -0.611112
  H      -5.128131     -3.238412      0.942742
  N      -4.989524      1.089355      3.837491
  H      -5.713808      0.953244      3.083910
97
Coordinates from ORCA-job orca E -6477.634680637675
  N      -3.904791      3.583327      4.694892
  Mo     -3.951879      1.649286      5.091626
  N      -4.925361      1.241690      6.743000
  C      -4.256626      1.403639      8.034985
  C      -3.299044      2.583703      7.978084
  N      -2.485306      2.500995      6.740121
  C      -2.048703      3.830191      6.256645
  C      -3.219832      4.521151      5.586678
  C      -1.349003      1.554765      6.867081
  C      -1.074004      0.948033      5.500175
  N      -2.351547      0.527136      4.923299
  H      -2.852851      5.383978      5.004076
  H      -3.918631      4.929837      6.340415
  H      -1.252766      3.667750      5.516338
  H      -1.633401      4.436377      7.079915
  H      -0.403233      0.080352      5.604419
  H      -0.559565      1.669718      4.840268
  H      -1.651324      0.756166      7.557809
  H      -0.464364      2.061252      7.288933
  H      -5.009588      1.585361      8.821870
  H      -3.722236      0.476530      8.315634
  H      -3.879795      3.515031      7.936289
  H      -2.652763      2.625423      8.871131
  C      -4.798687      4.261235      3.745395
  C      -6.074618      4.856820      4.369759
  C      -6.987703      3.839339      5.038953
  O      -7.217518      2.749753      4.110617
  C      -8.413154      2.555463      3.552334
  N      -9.503269      3.139709      4.003573
  C     -10.659319      2.880213      3.332629
  N     -10.814084      2.164658      2.237378
  C      -9.679338      1.577736      1.746244
  C      -9.712459      0.851036      0.531990
  C      -8.547096      0.278576      0.072639
  C      -7.368085      0.388911      0.842344
  N      -7.292123      1.071098      1.977930
  C      -8.426945      1.685176      2.408590
  C      -2.341411     -0.731912      4.170762
  C      -1.999912     -0.574206      2.674901
  C      -2.896411     -1.494439      1.857480
  O      -2.690792     -1.352577      0.428351
  C      -3.244242     -0.292842     -0.166049
  N      -3.944037      0.588561      0.527029
  C      -4.448110      1.654512     -0.149976
  N      -4.333562      1.927959     -1.431827
  C      -3.627688      1.010093     -2.167458
  C      -3.452294      1.194687     -3.559089
  C      -2.740808      0.250300     -4.267469
  C      -2.210784     -0.871089     -3.586537
  N      -2.349526     -1.081288     -2.284659
  C      -3.045730     -0.152583     -1.585563
  C      -6.165796      0.469198      6.805374
  C      -5.941370     -1.000571      7.199267
  C      -7.027746     -1.904946      6.653787
  O      -6.782737     -2.074921      5.227396
  C      -7.796821     -1.960522      4.365557
  N      -8.982074     -1.522596      4.744172
  C      -9.970644     -1.513457      3.811181
  N      -9.915615     -1.967940      2.575915
  C      -8.685099     -2.406952      2.165549
  C      -8.505639     -2.908421      0.854385
  C      -7.234189     -3.243165      0.439974
  C      -6.149964     -3.067431      1.330829
  N      -6.282102     -2.655740      2.585454
  C      -7.535764     -2.353165      3.003624
  H      -4.237874      5.081100      3.262327
  H      -5.080405      3.545941      2.964883
  H      -5.823768      5.627412      5.115970
  H      -6.624359      5.369923      3.564577
  H      -7.945547      4.279364      5.341982
  H      -6.504634      3.378258      5.912594
  H     -11.556089      3.343708      3.754059
  H     -10.658096      0.767457     -0.004706
  H      -8.522135     -0.276925     -0.864772
  H      -6.450655     -0.105534      0.516822
  H      -1.631176     -1.418233      4.661474
  H      -3.335931     -1.190804      4.265358
  H      -0.941287     -0.792690      2.474162
  H      -2.199111      0.464525      2.379746
  H      -3.950838     -1.298042      2.095315
  H      -2.674080     -2.552489      2.049585
  H      -5.021376      2.357632      0.462675
  H      -3.885311      2.077734     -4.031225
  H      -2.581363      0.353208     -5.341624
  H      -1.647686     -1.626893     -4.141985
  H      -6.642585      0.520737      5.819524
  H      -6.852143      0.946823      7.529068
  H      -4.971354     -1.340840      6.801980
  H      -5.901609     -1.115025      8.292986
  H      -8.036308     -1.501037      6.808582
  H      -6.969017     -2.911393      7.091975
  H     -10.921292     -1.083697      4.141680
  H      -9.376317     -2.995866      0.202914
  H      -7.049122     -3.623567     -0.565502
  H      -5.130308     -3.272145      0.988831
  N      -5.002169      1.084910      3.846402
  H      -5.728005      0.951240      3.092465
97
Coordinates from ORCA-job orca E -6477.635205347526
  N      -3.887439      3.564191      4.681333
  Mo     -3.958067      1.634666      5.096637
  N      -4.936766      1.251111      6.751162
  C      -4.269953      1.422499      8.042878
  C      -3.299170      2.590823      7.972962
  N      -2.484919      2.483575      6.737111
  C      -2.028795      3.801609      6.241159
  C      -3.189720      4.502267      5.562821
  C      -1.362940      1.521808      6.876274
  C      -1.089364      0.898379      5.516579
  N      -2.368950      0.496040      4.931779
  H      -2.810191      5.353233      4.970893
  H      -3.882931      4.929366      6.311459
  H      -1.234120      3.620608      5.503842
  H      -1.606373      4.409827      7.059281
  H      -0.436086      0.018985      5.634832
  H      -0.555169      1.603630      4.854278
  H      -1.680556      0.734288      7.572717
  H      -0.472855      2.018776      7.297837
  H      -5.023086      1.622808      8.825091
  H      -3.746532      0.493352      8.337127
  H      -3.869161      3.528077      7.918211
  H      -2.653547      2.636313      8.866302
  C      -4.768876      4.242826      3.720779
  C      -6.039548      4.862096      4.332567
  C      -6.970395      3.864724      5.008122
  O      -7.208020      2.767259      4.091397
  C      -8.405765      2.569045      3.539770
  N      -9.492380      3.166661      3.981671
  C     -10.650588      2.899780      3.317203
  N     -10.810766      2.162802      2.237073
  C      -9.679493      1.561362      1.755336
  C      -9.717774      0.810746      0.555848
  C      -8.555023      0.226825      0.104015
  C      -7.373060      0.349918      0.867181
  N      -7.293278      1.053544      1.989397
  C      -8.425325      1.677907      2.412138
  C      -2.364469     -0.743737      4.147165
  C      -2.027662     -0.545742      2.656014
  C      -2.901110     -1.469794      1.819065
  O      -2.679073     -1.311576      0.394538
  C      -3.241352     -0.254826     -0.197318
  N      -3.968173      0.606305      0.493541
  C      -4.480026      1.670514     -0.180774
  N      -4.349342      1.959661     -1.457469
  C      -3.614980      1.062708     -2.190949
  C      -3.420186      1.265599     -3.577399
  C      -2.679726      0.342163     -4.283635
  C      -2.140005     -0.776339     -3.605634
  N      -2.296311     -1.003165     -2.308582
  C      -3.021501     -0.095332     -1.611665
  C      -6.179296      0.482319      6.819022
  C      -5.960214     -0.984451      7.226385
  C      -7.050407     -1.889117      6.688933
  O      -6.803769     -2.075779      5.264745
  C      -7.817743     -1.976493      4.400886
  N      -9.006603     -1.544202      4.774556
  C      -9.994468     -1.550847      3.840928
  N      -9.935052     -2.015170      2.609647
  C      -8.701120     -2.448884      2.204234
  C      -8.517271     -2.960265      0.897560
  C      -7.243703     -3.292428      0.487713
  C      -6.161672     -3.103179      1.378292
  N      -6.297166     -2.679792      2.628714
  C      -7.552869     -2.380335      3.042830
  H      -4.195565      5.050067      3.231160
  H      -5.055686      3.522114      2.946991
  H      -5.782049      5.637369      5.071592
  H      -6.578216      5.373633      3.518970
  H      -7.924318      4.321121      5.299048
  H      -6.499316      3.408559      5.890940
  H     -11.544392      3.375971      3.730591
  H     -10.665262      0.718630      0.023877
  H      -8.534453     -0.347614     -0.821967
  H      -6.456653     -0.151278      0.548936
  H      -1.655303     -1.446112      4.616240
  H      -3.360911     -1.199990      4.232805
  H      -0.963686     -0.731084      2.450423
  H      -2.254977      0.493548      2.382567
  H      -3.960499     -1.285814      2.044616
  H      -2.669445     -2.526974      2.004968
  H      -5.074126      2.358117      0.429586
  H      -3.861756      2.145561     -4.047299
  H      -2.504638      0.459437     -5.353840
  H      -1.553593     -1.515397     -4.159412
  H      -6.654167      0.525994      5.831871
  H      -6.865344      0.968344      7.537393
  H      -4.991487     -1.332367      6.832519
  H      -5.921017     -1.089248      8.321065
  H      -8.057026     -1.478094      6.837367
  H      -6.998398     -2.890967      7.138380
  H     -10.949189     -1.127997      4.168116
  H      -9.386611     -3.057548      0.245764
  H      -7.055557     -3.681292     -0.513916
  H      -5.140765     -3.306954      1.039760
  N      -5.014218      1.071959      3.856311
  H      -5.742955      0.939516      3.102711
97
Coordinates from ORCA-job orca E -6477.635688774089
  N      -3.870165      3.546895      4.665546
  Mo     -3.966946      1.622145      5.098232
  N      -4.950979      1.261508      6.755278
  C      -4.286991      1.442562      8.047043
  C      -3.302382      2.598451      7.964340
  N      -2.486830      2.465646      6.731697
  C      -2.008885      3.771258      6.223485
  C      -3.157777      4.483585      5.536514
  C      -1.381516      1.486620      6.883094
  C      -1.108803      0.848155      5.530167
  N      -2.389812      0.466381      4.935573
  H      -2.764033      5.321456      4.935246
  H      -3.844430      4.930383      6.279625
  H      -1.216048      3.570126      5.489453
  H      -1.578223      4.380596      7.036502
  H      -0.474196     -0.043201      5.662068
  H      -0.553954      1.537051      4.867290
  H      -1.716740      0.710166      7.583628
  H      -0.485676      1.971664      7.306357
  H      -5.040453      1.662100      8.823782
  H      -3.775298      0.511519      8.355650
  H      -3.861118      3.541466      7.895013
  H      -2.658360      2.648205      8.858669
  C      -4.737881      4.227690      3.694058
  C      -6.000962      4.872701      4.294764
  C      -6.947984      3.897429      4.980159
  O      -7.193382      2.789923      4.078103
  C      -8.394381      2.585560      3.536242
  N      -9.476867      3.196279      3.970074
  C     -10.638860      2.919957      3.315690
  N     -10.806658      2.160188      2.252571
  C      -9.679674      1.544233      1.778978
  C      -9.725486      0.767576      0.596391
  C      -8.566156      0.171788      0.150989
  C      -7.379947      0.308348      0.905242
  N      -7.294358      1.034824      2.012368
  C      -8.422302      1.671112      2.427332
  C      -2.390462     -0.754647      4.121288
  C      -2.054998     -0.521262      2.635731
  C      -2.904797     -1.447842      1.777784
  O      -2.665322     -1.270168      0.358539
  C      -3.237081     -0.216809     -0.231045
  N      -3.993543      0.621764      0.455840
  C      -4.514125      1.683300     -0.216469
  N      -4.365669      1.989377     -1.487239
  C      -3.599748      1.115890     -2.216690
  C      -3.383411      1.338500     -3.596906
  C      -2.611005      0.438439     -4.299111
  C      -2.060747     -0.676226     -3.623235
  N      -2.236562     -0.920955     -2.331904
  C      -2.993639     -0.036343     -1.638988
  C      -6.196734      0.498188      6.827788
  C      -5.985032     -0.965264      7.250779
  C      -7.078611     -1.869947      6.720187
  O      -6.826925     -2.075472      5.299477
  C      -7.839899     -1.995171      4.432730
  N      -9.033239     -1.569850      4.800093
  C     -10.019492     -1.594244      3.865016
  N      -9.953495     -2.068207      2.637715
  C      -8.715298     -2.495905      2.238907
  C      -8.525276     -3.018462      0.937542
  C      -7.249020     -3.348195      0.534220
  C      -6.170385     -3.144635      1.425722
  N      -6.310854     -2.708022      2.671119
  C      -7.569238     -2.411338      3.079320
  H      -4.150979      5.020732      3.197364
  H      -5.031942      3.502228      2.927528
  H      -5.734168      5.653228      5.024928
  H      -6.530287      5.381725      3.473458
  H      -7.897885      4.369850      5.258538
  H      -6.487534      3.449478      5.872864
  H     -11.528966      3.409121      3.721934
  H     -10.675809      0.666074      0.071155
  H      -8.551680     -0.422146     -0.762689
  H      -6.464583     -0.198898      0.593066
  H      -1.683867     -1.471896      4.571410
  H      -3.389168     -1.207463      4.196856
  H      -0.986404     -0.677627      2.429341
  H      -2.305307      0.517611      2.380710
  H      -3.969343     -1.278313      1.990070
  H      -2.662065     -2.503866      1.956118
  H      -5.132108      2.353140      0.390029
  H      -3.834360      2.214497     -4.065371
  H      -2.418611      0.571281     -5.364550
  H      -1.448700     -1.396669     -4.173865
  H      -6.668517      0.533249      5.838797
  H      -6.882749      0.994059      7.539469
  H      -5.016944     -1.322065      6.863148
  H      -5.949280     -1.059166      8.346581
  H      -8.083174     -1.450418      6.858915
  H      -7.035640     -2.866342      7.182621
  H     -10.978633     -1.177412      4.187129
  H      -9.392520     -3.126879      0.284640
  H      -7.056455     -3.746555     -0.462866
  H      -5.147812     -3.348440      1.092441
  N      -5.029016      1.063394      3.861636
  H      -5.760198      0.936401      3.107716
97
Coordinates from ORCA-job orca E -6477.636146979390
  N      -3.850516      3.518939      4.640792
  Mo     -3.971808      1.601148      5.098542
  N      -4.960621      1.269524      6.759255
  C      -4.300195      1.467252      8.050209
  C      -3.302729      2.610536      7.949517
  N      -2.485081      2.446392      6.722017
  C      -1.985546      3.736531      6.195517
  C      -3.122364      4.457503      5.496708
  C      -1.397262      1.450822      6.890582
  C      -1.124362      0.793467      5.546851
  N      -2.405555      0.429529      4.942425
  H      -2.714351      5.278781      4.882227
  H      -3.801810      4.927511      6.231974
  H      -1.195410      3.511438      5.465646
  H      -1.545893      4.350385      7.000325
  H      -0.507990     -0.108358      5.695068
  H      -0.549502      1.464549      4.882489
  H      -1.750723      0.688238      7.597308
  H      -0.496127      1.924980      7.315014
  H      -5.054155      1.709378      8.819727
  H      -3.799816      0.536694      8.378157
  H      -3.850793      3.558001      7.859571
  H      -2.661300      2.670048      8.845178
  C      -4.704041      4.197095      3.655024
  C      -5.958495      4.870459      4.241926
  C      -6.923490      3.919608      4.937519
  O      -7.180858      2.801199      4.051837
  C      -8.386470      2.595762      3.520552
  N      -9.462618      3.218763      3.952469
  C     -10.631096      2.937430      3.311724
  N     -10.811488      2.159839      2.263866
  C      -9.691408      1.530678      1.791428
  C      -9.751128      0.733422      0.623341
  C      -8.598087      0.126830      0.176371
  C      -7.403818      0.272909      0.915596
  N      -7.305956      1.017145      2.010273
  C      -8.427592      1.663889      2.425981
  C      -2.410885     -0.773063      4.101089
  C      -2.077734     -0.503697      2.622022
  C      -2.902793     -1.431822      1.742682
  O      -2.647509     -1.227788      0.330062
  C      -3.230536     -0.175825     -0.251599
  N      -4.014407      0.636899      0.435951
  C      -4.545844      1.698052     -0.228908
  N      -4.383565      2.026212     -1.492466
  C      -3.588063      1.180084     -2.222456
  C      -3.354356      1.428269     -3.595464
  C      -2.551733      0.555484     -4.298207
  C      -1.988434     -0.557266     -3.629950
  N      -2.179909     -0.825417     -2.345506
  C      -2.967309      0.032011     -1.652143
  C      -6.211313      0.515379      6.838566
  C      -6.011375     -0.943499      7.281769
  C      -7.110197     -1.845846      6.758279
  O      -6.852160     -2.072081      5.341786
  C      -7.862923     -2.012554      4.470812
  N      -9.062241     -1.596911      4.829943
  C     -10.044609     -1.639733      3.891419
  N      -9.968538     -2.121783      2.667829
  C      -8.724668     -2.541307      2.277945
  C      -8.524685     -3.072582      0.981650
  C      -7.244462     -3.398798      0.587891
  C      -6.171857     -3.182661      1.483750
  N      -6.320853     -2.733977      2.723839
  C      -7.583127     -2.440649      3.122859
  H      -4.102928      4.972430      3.147546
  H      -5.006216      3.463861      2.899045
  H      -5.682155      5.657031      4.961977
  H      -6.477010      5.376002      3.411604
  H      -7.867936      4.410237      5.202619
  H      -6.474742      3.479925      5.840326
  H     -11.515395      3.438336      3.716351
  H     -10.706840      0.625586      0.109220
  H      -8.594814     -0.482573     -0.727114
  H      -6.491825     -0.239188      0.601442
  H      -1.706118     -1.504185      4.531380
  H      -3.411523     -1.222882      4.167493
  H      -1.005028     -0.629989      2.415583
  H      -2.351762      0.533636      2.385604
  H      -3.972290     -1.280578      1.944030
  H      -2.645855     -2.486475      1.908788
  H      -5.185540      2.347789      0.377095
  H      -3.816319      2.301576     -4.058196
  H      -2.345244      0.708492     -5.358300
  H      -1.352061     -1.255962     -4.181042
  H      -6.679347      0.539684      5.847446
  H      -6.896588      1.025124      7.541146
  H      -5.044463     -1.312754      6.902926
  H      -5.980965     -1.023625      8.378831
  H      -8.111549     -1.415020      6.885266
  H      -7.079559     -2.835997      7.234966
  H     -11.009877     -1.232008      4.207180
  H      -9.388071     -3.191533      0.325374
  H      -7.044560     -3.805113     -0.404536
  H      -5.146719     -3.387385      1.159032
  N      -5.039827      1.039646      3.868975
  H      -5.774158      0.913221      3.116034
97
Coordinates from ORCA-job orca E -6477.636595359163
  N      -3.830859      3.494090      4.615977
  Mo     -3.980905      1.582909      5.095530
  N      -4.973395      1.279649      6.760118
  C      -4.315508      1.491138      8.049978
  C      -3.303182      2.619637      7.932456
  N      -2.484992      2.424105      6.710011
  C      -1.961321      3.697533      6.166688
  C      -3.084563      4.430628      5.458286
  C      -1.417533      1.409783      6.892774
  C      -1.146025      0.736899      5.556497
  N      -2.427469      0.393677      4.941366
  H      -2.661171      5.235460      4.832585
  H      -3.755066      4.923129      6.186914
  H      -1.176119      3.447191      5.439869
  H      -1.509825      4.313409      6.963404
  H      -0.549406     -0.175959      5.718701
  H      -0.550846      1.390851      4.892654
  H      -1.790713      0.659701      7.602762
  H      -0.510254      1.869586      7.320070
  H      -5.068801      1.756098      8.812594
  H      -3.828140      0.560177      8.395768
  H      -3.838862      3.572009      7.822907
  H      -2.663648      2.686914      8.829000
  C      -4.669730      4.173051      3.618288
  C      -5.914092      4.876106      4.192212
  C      -6.896375      3.952571      4.900323
  O      -7.163849      2.822324      4.033111
  C      -8.373405      2.610030      3.514053
  N      -9.445784      3.244046      3.939158
  C     -10.618580      2.952100      3.310678
  N     -10.806743      2.152762      2.280602
  C      -9.690573      1.511458      1.815053
  C      -9.758044      0.688771      0.665177
  C      -8.608289      0.071073      0.224416
  C      -7.409252      0.231766      0.952711
  N      -7.305078      0.998857      2.030876
  C      -8.422934      1.656013      2.439186
  C      -2.435699     -0.790802      4.074225
  C      -2.103182     -0.487847      2.601941
  C      -2.901629     -1.416575      1.698840
  O      -2.630760     -1.183897      0.293641
  C      -3.227335     -0.135497     -0.280961
  N      -4.044308      0.646094      0.404119
  C      -4.588058      1.705308     -0.254100
  N      -4.408660      2.058546     -1.508625
  C      -3.577979      1.244769     -2.236122
  C      -3.322933      1.521810     -3.599785
  C      -2.484307      0.681384     -4.299925
  C      -1.906311     -0.427801     -3.638285
  N      -2.117100     -0.722357     -2.362655
  C      -2.940417      0.102982     -1.671936
  C      -6.231213      0.538295      6.846271
  C      -6.047603     -0.915751      7.311928
  C      -7.153276     -1.813805      6.795467
  O      -6.886315     -2.064072      5.384711
  C      -7.893889     -2.030907      4.508884
  N      -9.100407     -1.627450      4.857710
  C     -10.077253     -1.692558      3.914663
  N      -9.988462     -2.184921      2.696007
  C      -8.737643     -2.594054      2.317363
  C      -8.524583     -3.135662      1.027413
  C      -7.239066     -3.454566      0.645200
  C      -6.174380     -3.221055      1.546168
  N      -6.334769     -2.759437      2.780015
  C      -7.602178     -2.472702      3.167834
  H      -4.053853      4.930272      3.101278
  H      -4.981898      3.434409      2.871805
  H      -5.625952      5.668768      4.900877
  H      -6.422718      5.377546      3.353305
  H      -7.835441      4.460877      5.150680
  H      -6.458833      3.523838      5.813921
  H     -11.499445      3.463553      3.709629
  H     -10.716906      0.570374      0.159285
  H      -8.611816     -0.558357     -0.665235
  H      -6.498747     -0.286889      0.644523
  H      -1.731911     -1.533142      4.486618
  H      -3.437446     -1.239408      4.130201
  H      -1.026934     -0.585553      2.397639
  H      -2.399452      0.547285      2.383713
  H      -3.976465     -1.288338      1.888357
  H      -2.626447     -2.468668      1.851339
  H      -5.255495      2.329729      0.348575
  H      -3.797475      2.390920     -4.057710
  H      -2.260458      0.857308     -5.352943
  H      -1.241060     -1.100790     -4.187309
  H      -6.695201      0.551927      5.853077
  H      -6.914376      1.064413      7.538830
  H      -5.082471     -1.300411      6.944061
  H      -6.024331     -0.980255      8.410217
  H      -8.150295     -1.368852      6.907372
  H      -7.138826     -2.796348      7.288495
  H     -11.049420     -1.294691      4.221691
  H      -9.382726     -3.268716      0.366948
  H      -7.029250     -3.869031     -0.341821
  H      -5.145744     -3.422611      1.231107
  N      -5.056459      1.023055      3.872112
  H      -5.794931      0.901523      3.121140
97
Coordinates from ORCA-job orca E -6477.637028338080
  N      -3.809781      3.466728      4.589157
  Mo     -3.986372      1.562869      5.089955
  N      -4.983386      1.287512      6.757576
  C      -4.329510      1.513603      8.046798
  C      -3.303796      2.627939      7.913898
  N      -2.484207      2.401528      6.698108
  C      -1.937479      3.657867      6.137948
  C      -3.047046      4.401377      5.418666
  C      -1.436469      1.370441      6.896358
  C      -1.163808      0.684242      5.567218
  N      -2.443473      0.359083      4.939159
  H      -2.608765      5.189735      4.782402
  H      -3.709367      4.915262      6.139938
  H      -1.157340      3.382587      5.414884
  H      -1.474873      4.276175      6.926385
  H      -0.585206     -0.237849      5.742363
  H      -0.549650      1.323139      4.905739
  H      -1.828581      0.631225      7.607647
  H      -0.524666      1.816659      7.328588
  H      -5.082928      1.800412      8.801310
  H      -3.854734      0.583294      8.411238
  H      -3.828157      3.583923      7.783827
  H      -2.667120      2.704182      8.811825
  C      -4.634113      4.144514      3.578795
  C      -5.868528      4.875368      4.138988
  C      -6.865619      3.977476      4.859078
  O      -7.145681      2.836423      4.009885
  C      -8.360662      2.621912      3.504664
  N      -9.425540      3.270758      3.926056
  C     -10.605430      2.974341      3.312884
  N     -10.807466      2.155936      2.300519
  C      -9.699427      1.498050      1.838749
  C      -9.781851      0.651746      0.707155
  C      -8.639755      0.017519      0.269585
  C      -7.433593      0.185494      0.984041
  N      -7.315998      0.973774      2.045469
  C      -8.425598      1.646962      2.449332
  C      -2.449198     -0.807956      4.048380
  C      -2.114636     -0.472056      2.584001
  C      -2.882125     -1.403532      1.657266
  O      -2.599233     -1.139751      0.260187
  C      -3.215445     -0.097952     -0.305399
  N      -4.065876      0.647458      0.379077
  C      -4.628746      1.702177     -0.270213
  N      -4.438017      2.082989     -1.515121
  C      -3.571391      1.306962     -2.241944
  C      -3.300450      1.616053     -3.595623
  C      -2.424453      0.813799     -4.294814
  C      -1.825039     -0.289312     -3.642044
  N      -2.050005     -0.613210     -2.375966
  C      -2.910548      0.174325     -1.686330
  C      -6.251108      0.563972      6.849933
  C      -6.089565     -0.884419      7.340987
  C      -7.203189     -1.775702      6.829690
  O      -6.924430     -2.051511      5.426075
  C      -7.927226     -2.045728      4.544479
  N      -9.140959     -1.653734      4.881125
  C     -10.110922     -1.742789      3.932870
  N     -10.008110     -2.247986      2.720486
  C      -8.750152     -2.647292      2.355075
  C      -8.522522     -3.201596      1.072983
  C      -7.231237     -3.512869      0.704142
  C      -6.175654     -3.259965      1.610711
  N      -6.349133     -2.784078      2.837291
  C      -7.622042     -2.503429      3.211811
  H      -4.004409      4.883469      3.052159
  H      -4.956139      3.399974      2.842501
  H      -5.569319      5.673858      4.836491
  H      -6.367895      5.372140      3.291798
  H      -7.798788      4.502232      5.097303
  H      -6.436976      3.558839      5.781633
  H     -11.479564      3.499466      3.708857
  H     -10.745583      0.528565      0.211759
  H      -8.655324     -0.630219     -0.606649
  H      -6.528216     -0.343590      0.678179
  H      -1.744469     -1.557750      4.445467
  H      -3.450524     -1.258906      4.091921
  H      -1.034992     -0.539443      2.385057
  H      -2.435438      0.559167      2.382606
  H      -3.961918     -1.304321      1.836101
  H      -2.582976     -2.451212      1.794785
  H      -5.323253      2.297537      0.331111
  H      -3.792552      2.478840     -4.046941
  H      -2.187240      1.015350     -5.340297
  H      -1.129725     -0.931939     -4.190215
  H      -6.709951      0.566546      5.854351
  H      -6.930981      1.110154      7.530140
  H      -5.126764     -1.287314      6.987014
  H      -6.076080     -0.931461      8.440320
  H      -8.194826     -1.314631      6.923076
  H      -7.208714     -2.749534      7.339958
  H     -11.090085     -1.353955      4.229289
  H      -9.374661     -3.350623      0.408087
  H      -7.010156     -3.936542     -0.276503
  H      -5.143003     -3.457973      1.306612
  N      -5.067045      1.003543      3.871264
  H      -5.808878      0.885411      3.122002
97
Coordinates from ORCA-job orca E -6477.637443313267
  N      -3.788715      3.436032      4.562119
  Mo     -3.991974      1.540031      5.084257
  N      -4.991102      1.294123      6.756399
  C      -4.338971      1.532619      8.044181
  C      -3.299054      2.631229      7.896565
  N      -2.481176      2.375340      6.686085
  C      -1.913153      3.614196      6.108918
  C      -3.009888      4.367648      5.379996
  C      -1.452443      1.328411      6.896607
  C      -1.180896      0.630676      5.573443
  N      -2.459152      0.322961      4.933968
  H      -2.557216      5.139829      4.734135
  H      -3.663717      4.901942      6.094238
  H      -1.139858      3.314633      5.388265
  H      -1.437985      4.234571      6.888211
  H      -0.619665     -0.300084      5.758915
  H      -0.549514      1.255269      4.914236
  H      -1.860748      0.598219      7.608254
  H      -0.535955      1.760947      7.333036
  H      -5.091074      1.841051      8.791413
  H      -3.877880      0.602407      8.425968
  H      -3.811524      3.591086      7.749274
  H      -2.663263      2.714283      8.794593
  C      -4.596960      4.113384      3.538805
  C      -5.821740      4.871885      4.082989
  C      -6.834998      3.999329      4.811047
  O      -7.126726      2.849927      3.976720
  C      -8.346242      2.633927      3.483448
  N      -9.404599      3.296899      3.899236
  C     -10.590372      2.995519      3.299930
  N     -10.804287      2.157629      2.306029
  C      -9.703455      1.483271      1.850779
  C      -9.798826      0.611540      0.739682
  C      -8.663552     -0.039775      0.308848
  C      -7.451188      0.137766      1.010137
  N      -7.321876      0.949472      2.052346
  C      -8.424371      1.638047      2.448859
  C      -2.460934     -0.827598      4.021850
  C      -2.123731     -0.460175      2.565591
  C      -2.858655     -1.393259      1.614533
  O      -2.568514     -1.093945      0.226380
  C      -3.207489     -0.059501     -0.327077
  N      -4.090294      0.646002      0.358652
  C      -4.674414      1.696429     -0.278687
  N      -4.475820      2.108149     -1.512649
  C      -3.574568      1.373753     -2.240576
  C      -3.291101      1.718917     -3.582911
  C      -2.378928      0.958818     -4.282953
  C      -1.756039     -0.138340     -3.642190
  N      -1.992078     -0.495341     -2.387108
  C      -2.888531      0.250553     -1.696848
  C      -6.271503      0.594254      6.857090
  C      -6.137680     -0.847725      7.375141
  C      -7.261477     -1.728847      6.868246
  O      -6.969726     -2.031082      5.472710
  C      -7.965586     -2.055128      4.583749
  N      -9.187406     -1.674358      4.903654
  C     -10.147078     -1.790386      3.947703
  N     -10.026014     -2.310418      2.743249
  C      -8.759858     -2.699700      2.395797
  C      -8.512710     -3.268085      1.123437
  C      -7.214411     -3.571329      0.773035
  C      -6.171617     -3.297896      1.688550
  N      -6.363109     -2.806694      2.906287
  C      -7.642647     -2.531718      3.262128
  H      -3.952690      4.833447      3.003749
  H      -4.928399      3.363995      2.811738
  H      -5.512371      5.674876      4.770925
  H      -6.309580      5.365075      3.227088
  H      -7.762137      4.539969      5.036752
  H      -6.416633      3.588307      5.741798
  H     -11.458630      3.533756      3.691175
  H     -10.766605      0.482367      0.253774
  H      -8.689783     -0.707692     -0.551859
  H      -6.550688     -0.402734      0.709213
  H      -1.754051     -1.582453      4.405244
  H      -3.461192     -1.282174      4.053233
  H      -1.041337     -0.497747      2.374009
  H      -2.468966      0.566305      2.380552
  H      -3.942430     -1.327205      1.784371
  H      -2.531854     -2.435042      1.733875
  H      -5.395903      2.258815      0.322446
  H      -3.802356      2.575221     -4.025209
  H      -2.130929      1.189170     -5.319956
  H      -1.031635     -0.747504     -4.190917
  H      -6.726730      0.586261      5.859957
  H      -6.944558      1.164192      7.524515
  H      -5.178893     -1.271911      7.035924
  H      -6.134339     -0.875701      8.475162
  H      -8.246203     -1.249622      6.941767
  H      -7.290383     -2.693140      7.395620
  H     -11.134151     -1.410777      4.229425
  H      -9.356141     -3.434643      0.451640
  H      -6.978222     -4.005210     -0.199603
  H      -5.133922     -3.492506      1.399672
  N      -5.079390      0.980582      3.872208
  H      -5.826693      0.862890      3.127544
97
Coordinates from ORCA-job orca E -6477.637815418390
  N      -3.768644      3.411014      4.540270
  Mo     -3.996657      1.522307      5.077820
  N      -4.998581      1.301460      6.752914
  C      -4.348110      1.546390      8.040348
  C      -3.294138      2.629691      7.883867
  N      -2.479261      2.350915      6.677135
  C      -1.892547      3.575371      6.088332
  C      -2.977219      4.338219      5.350902
  C      -1.467567      1.289853      6.897011
  C      -1.197234      0.582703      5.578623
  N      -2.473981      0.292522      4.927917
  H      -2.511250      5.097047      4.698728
  H      -3.623892      4.889285      6.058993
  H      -1.124354      3.257298      5.370147
  H      -1.407634      4.196015      6.861343
  H      -0.652993     -0.356382      5.772772
  H      -0.549335      1.193346      4.922122
  H      -1.890395      0.567185      7.607884
  H      -0.547292      1.709454      7.338093
  H      -5.099052      1.872811      8.781074
  H      -3.901248      0.614800      8.435442
  H      -3.794643      3.594252      7.726348
  H      -2.658239      2.714095      8.781706
  C      -4.559709      4.088440      3.503839
  C      -5.776291      4.871582      4.030780
  C      -6.805554      4.022288      4.763383
  O      -7.109447      2.866565      3.941853
  C      -8.334041      2.650368      3.461802
  N      -9.383901      3.331611      3.869612
  C     -10.575781      3.028634      3.283563
  N     -10.803574      2.170465      2.310181
  C      -9.712019      1.475329      1.863960
  C      -9.822504      0.577724      0.775013
  C      -8.695746     -0.093636      0.352275
  C      -7.477014      0.090574      1.040468
  N      -7.334032      0.925370      2.062511
  C      -8.427728      1.632764      2.449912
  C      -2.472838     -0.843483      3.997564
  C      -2.129108     -0.449766      2.549946
  C      -2.833315     -1.383868      1.577327
  O      -2.536766     -1.053031      0.198084
  C      -3.197215     -0.026079     -0.343942
  N      -4.108577      0.640689      0.343160
  C      -4.715276      1.685180     -0.282554
  N      -4.513021      2.125720     -1.506008
  C      -3.581285      1.431745     -2.235235
  C      -3.290555      1.810358     -3.566952
  C      -2.347273      1.090614     -4.268409
  C      -1.700730      0.000277     -3.639557
  N      -1.942749     -0.387228     -2.394788
  C      -2.869881      0.318869     -1.703314
  C      -6.290765      0.624462      6.860140
  C      -6.181523     -0.811490      7.400997
  C      -7.311984     -1.684086      6.894309
  O      -7.005118     -2.008767      5.507167
  C      -7.993475     -2.061257      4.611501
  N      -9.221992     -1.689284      4.915331
  C     -10.172176     -1.833160      3.953675
  N     -10.035079     -2.371101      2.758878
  C      -8.761971     -2.752347      2.428489
  C      -8.497715     -3.338777      1.167806
  C      -7.193687     -3.637797      0.835465
  C      -6.162395     -3.343114      1.757417
  N      -6.369661     -2.831918      2.964208
  C      -7.654603     -2.559368      3.301976
  H      -3.901137      4.791450      2.963567
  H      -4.898577      3.335240      2.783963
  H      -5.459134      5.678019      4.711107
  H      -6.251467      5.361462      3.165979
  H      -7.726310      4.578178      4.977802
  H      -6.397431      3.616483      5.701024
  H     -11.436594      3.583646      3.667622
  H     -10.794433      0.445289      0.298431
  H      -8.733795     -0.781858     -0.491849
  H      -6.582872     -0.463213      0.744613
  H      -1.766853     -1.604207      4.370650
  H      -3.473479     -1.298185      4.016937
  H      -1.044344     -0.462122      2.369228
  H      -2.494686      0.571890      2.376441
  H      -3.919997     -1.345472      1.737445
  H      -2.483532     -2.419840      1.681534
  H      -5.459702      2.215431      0.319619
  H      -3.821169      2.659379     -4.000322
  H      -2.092734      1.347547     -5.297513
  H      -0.951320     -0.576802     -4.189324
  H      -6.743048      0.607416      5.861831
  H      -6.956772      1.215843      7.515874
  H      -5.225892     -1.252803      7.075507
  H      -6.188235     -0.823474      8.501171
  H      -8.291023     -1.190529      6.948036
  H      -7.362176     -2.639663      7.435829
  H     -11.166414     -1.463017      4.221968
  H      -9.333273     -3.523939      0.491137
  H      -6.944449     -4.086090     -0.127294
  H      -5.120764     -3.538457      1.483961
  N      -5.089155      0.965794      3.869474
  H      -5.840719      0.847637      3.128472
97
Coordinates from ORCA-job orca E -6477.638156264604
  N      -3.749114      3.386353      4.521174
  Mo     -4.000665      1.505346      5.073028
  N      -5.003807      1.308860      6.751407
  C      -4.353592      1.557301      8.038493
  C      -3.284857      2.624644      7.874991
  N      -2.475519      2.326533      6.669878
  C      -1.873156      3.538272      6.071403
  C      -2.947377      4.309137      5.326630
  C      -1.479035      1.252833      6.896353
  C      -1.211810      0.537096      5.582045
  N      -2.487807      0.263964      4.922388
  H      -2.469528      5.056275      4.669528
  H      -3.587675      4.874881      6.029055
  H      -1.109135      3.205594      5.355253
  H      -1.379978      4.159040      6.839059
  H      -0.683949     -0.409833      5.783632
  H      -0.549081      1.133754      4.927292
  H      -1.914181      0.537126      7.606873
  H      -0.555083      1.660560      7.340856
  H      -5.102631      1.900873      8.773404
  H      -3.921947      0.623488      8.445000
  H      -3.772664      3.594951      7.712417
  H      -2.647004      2.706596      8.771693
  C      -4.520615      4.063877      3.470443
  C      -5.729884      4.870724      3.977812
  C      -6.776818      4.044087      4.710885
  O      -7.090575      2.884039      3.898946
  C      -8.319569      2.667153      3.431108
  N      -9.361998      3.365613      3.828972
  C     -10.558929      3.059780      3.254961
  N     -10.798758      2.180892      2.303158
  C      -9.715434      1.465900      1.868402
  C      -9.839075      0.541834      0.803162
  C      -8.719818     -0.148363      0.390727
  C      -7.495397      0.044664      1.066194
  N      -7.340610      0.903211      2.066589
  C      -8.426812      1.627638      2.443168
  C      -2.485773     -0.859450      3.976435
  C      -2.135841     -0.444177      2.536651
  C      -2.812660     -1.377247      1.544039
  O      -2.515410     -1.013050      0.173304
  C      -3.195328      0.008595     -0.355522
  N      -4.129086      0.640967      0.334431
  C      -4.754334      1.682199     -0.278655
  N      -4.550537      2.150046     -1.491656
  C      -3.594934      1.492382     -2.223364
  C      -3.299781      1.902525     -3.544769
  C      -2.332475      1.218485     -4.249217
  C      -1.666502      0.132331     -3.633645
  N      -1.911824     -0.283834     -2.398888
  C      -2.862627      0.386998     -1.704613
  C      -6.308055      0.656103      6.865364
  C      -6.225317     -0.774357      7.426423
  C      -7.362204     -1.636909      6.916862
  O      -7.040117     -1.982865      5.538403
  C      -8.020589     -2.066540      4.636652
  N      -9.256208     -1.704674      4.923452
  C     -10.195849     -1.878044      3.956163
  N     -10.040933     -2.432345      2.771167
  C      -8.760487     -2.803924      2.458702
  C      -8.477210     -3.406716      1.209949
  C      -7.167338     -3.701289      0.897279
  C      -6.149060     -3.386858      1.827099
  N      -6.373765     -2.855914      3.022118
  C      -7.664241     -2.586027      3.340172
  H      -3.846878      4.750025      2.927243
  H      -4.864766      3.307571      2.756246
  H      -5.406709      5.679742      4.652192
  H      -6.190315      5.357685      3.103503
  H      -7.691388      4.614718      4.912311
  H      -6.381235      3.642157      5.655652
  H     -11.413107      3.631375      3.629333
  H     -10.814686      0.404609      0.335563
  H      -8.768149     -0.857843     -0.435098
  H      -6.606741     -0.521429      0.776942
  H      -1.781817     -1.626337      4.340533
  H      -3.487598     -1.312022      3.986629
  H      -1.049180     -0.434846      2.367694
  H      -2.518357      0.572844      2.371603
  H      -3.900960     -1.364654      1.697649
  H      -2.441314     -2.407221      1.631021
  H      -5.518143      2.182148      0.324949
  H      -3.846368      2.746428     -3.968143
  H      -2.073802      1.500302     -5.270732
  H      -0.897888     -0.416419     -4.185869
  H      -6.758437      0.631781      5.866321
  H      -6.965036      1.269059      7.510240
  H      -5.273265     -1.232811      7.114768
  H      -6.242728     -0.771910      8.526366
  H      -8.334846     -1.128951      6.951050
  H      -7.434832     -2.584220      7.470396
  H     -11.197530     -1.518517      4.210340
  H      -9.303550     -3.609764      0.527175
  H      -6.903813     -4.163066     -0.055229
  H      -5.103434     -3.583834      1.571124
  N      -5.099008      0.952125      3.869167
  H      -5.855576      0.830923      3.132888
97
Coordinates from ORCA-job orca E -6477.638468512825
  N      -3.730023      3.359988      4.497915
  Mo     -4.005346      1.488117      5.065340
  N      -5.009294      1.318105      6.746643
  C      -4.358891      1.569307      8.033213
  C      -3.274066      2.619211      7.862591
  N      -2.471740      2.301728      6.658314
  C      -1.854393      3.500933      6.050439
  C      -2.918571      4.278944      5.297994
  C      -1.490795      1.215536      6.892226
  C      -1.228127      0.489511      5.582657
  N      -2.503832      0.233516      4.915277
  H      -2.429897      5.014667      4.635926
  H      -3.552420      4.858793      5.994805
  H      -1.093388      3.154923      5.337279
  H      -1.354343      4.122241      6.813246
  H      -0.717043     -0.464950      5.792450
  H      -0.551219      1.071085      4.928717
  H      -1.938626      0.508959      7.604030
  H      -0.563022      1.611921      7.338964
  H      -5.105319      1.931279      8.761993
  H      -3.943793      0.633043      8.450956
  H      -3.747132      3.596296      7.696691
  H      -2.633417      2.696388      8.757736
  C      -4.482029      4.035845      3.432340
  C      -5.683001      4.866824      3.919720
  C      -6.747647      4.065387      4.655259
  O      -7.074113      2.900606      3.855028
  C      -8.308886      2.682420      3.403899
  N      -9.342872      3.398212      3.793074
  C     -10.546053      3.089368      3.233869
  N     -10.799991      2.190024      2.305150
  C      -9.725850      1.455497      1.880286
  C      -9.864871      0.505978      0.839580
  C      -8.754157     -0.202774      0.435735
  C      -7.522908     -0.002178      1.096348
  N      -7.354137      0.879147      2.074494
  C      -8.431924      1.620871      2.441463
  C      -2.503300     -0.877298      3.953804
  C      -2.139961     -0.442247      2.524061
  C      -2.788569     -1.372329      1.510116
  O      -2.485021     -0.976796      0.149637
  C      -3.183208      0.039928     -0.364980
  N      -4.139595      0.633947      0.328175
  C      -4.784881      1.671841     -0.269627
  N      -4.580040      2.171081     -1.469801
  C      -3.600824      1.553240     -2.204944
  C      -3.302615      1.998788     -3.514217
  C      -2.312094      1.353444     -4.222894
  C      -1.625981      0.270704     -3.623699
  N      -1.872950     -0.177505     -2.400571
  C      -2.846517      0.455164     -1.702163
  C      -6.325397      0.690454      6.866461
  C      -6.269949     -0.733353      7.448427
  C      -7.412373     -1.586001      6.935251
  O      -7.074024     -1.953397      5.566603
  C      -8.046733     -2.070782      4.660530
  N      -9.289506     -1.722026      4.932117
  C     -10.219162     -1.926929      3.961269
  N     -10.046943     -2.497674      2.786607
  C      -8.759109     -2.856786      2.490343
  C      -8.457153     -3.475176      1.253745
  C      -7.141339     -3.761267      0.958451
  C      -6.135581     -3.423795      1.893753
  N      -6.377351     -2.874185      3.076932
  C      -7.673330     -2.611015      3.377429
  H      -3.793407      4.704738      2.886287
  H      -4.831223      3.275917      2.724360
  H      -5.353200      5.679321      4.586597
  H      -6.129200      5.349049      3.035493
  H      -7.654449      4.652577      4.843438
  H      -6.364450      3.668768      5.607466
  H     -11.392738      3.677528      3.599488
  H     -10.845136      0.364493      0.383137
  H      -8.814348     -0.933029     -0.370961
  H      -6.640849     -0.581436      0.813212
  H      -1.806610     -1.653902      4.311265
  H      -3.508479     -1.322503      3.951678
  H      -1.051042     -0.414640      2.372085
  H      -2.534709      0.570939      2.363799
  H      -3.878554     -1.380562      1.652329
  H      -2.400450     -2.397009      1.582563
  H      -5.566829      2.139006      0.336913
  H      -3.865621      2.837981     -3.925231
  H      -2.050400      1.663119     -5.235532
  H      -0.838953     -0.247357     -4.179599
  H      -6.773311      0.658545      5.866457
  H      -6.972932      1.325373      7.499459
  H      -5.321401     -1.209302      7.152799
  H      -6.299403     -0.715826      8.547794
  H      -8.378098     -1.063872      6.948746
  H      -7.507921     -2.524359      7.500661
  H     -11.228371     -1.580375      4.203132
  H      -9.274420     -3.698079      0.566199
  H      -6.863892     -4.235266      0.015970
  H      -5.085860     -3.618568      1.653507
  N      -5.110070      0.939158      3.865582
  H      -5.870862      0.815529      3.132989
97
Coordinates from ORCA-job orca E -6477.638779638164
  N      -3.713069      3.331352      4.474909
  Mo     -4.010479      1.468869      5.057254
  N      -5.013271      1.325859      6.742099
  C      -4.361718      1.578964      8.027818
  C      -3.260465      2.610710      7.849872
  N      -2.467041      2.275334      6.645017
  C      -1.836760      3.462946      6.028103
  C      -2.892306      4.246912      5.269161
  C      -1.500085      1.177982      6.884381
  C      -1.243234      0.443393      5.578699
  N      -2.519155      0.202545      4.906142
  H      -2.394690      4.972047      4.602064
  H      -3.519468      4.839423      5.961419
  H      -1.078342      3.105255      5.317884
  H      -1.330623      4.085112      6.786263
  H      -0.746642     -0.517417      5.794776
  H      -0.555350      1.012207      4.924961
  H      -1.958552      0.479940      7.597893
  H      -0.568441      1.564090      7.332044
  H      -5.104510      1.959885      8.750702
  H      -3.963746      0.640240      8.456266
  H      -3.718166      3.594904      7.682656
  H      -2.615846      2.681419      8.742725
  C      -4.445962      4.004057      3.394401
  C      -5.638136      4.859220      3.860976
  C      -6.720017      4.084097      4.599336
  O      -7.058183      2.914311      3.811134
  C      -8.299251      2.694491      3.378739
  N      -9.324940      3.424544      3.763466
  C     -10.535283      3.112747      3.221370
  N     -10.804216      2.195878      2.314228
  C      -9.739174      1.444950      1.895090
  C      -9.894739      0.472632      0.877957
  C      -8.792711     -0.252395      0.479209
  C      -7.553405     -0.044322      1.122280
  N      -7.369635      0.857365      2.078848
  C      -8.438925      1.613886      2.439932
  C      -2.519411     -0.897693      3.931706
  C      -2.139033     -0.447197      2.511853
  C      -2.759422     -1.372023      1.475252
  O      -2.455149     -0.940302      0.125431
  C      -3.170762      0.072781     -0.373513
  N      -4.144701      0.632896      0.323765
  C      -4.806002      1.669937     -0.258266
  N      -4.601483      2.198494     -1.445803
  C      -3.604267      1.615996     -2.185130
  C      -3.304668      2.094586     -3.482441
  C      -2.296095      1.483612     -4.196066
  C      -1.593207      0.402457     -3.613753
  N      -1.840409     -0.075676     -2.402051
  C      -2.831799      0.522971     -1.698791
  C      -6.343199      0.728605      6.867113
  C      -6.323209     -0.686991      7.472355
  C      -7.471683     -1.526538      6.951321
  O      -7.113169     -1.917149      5.594705
  C      -8.075610     -2.073262      4.683776
  N      -9.326950     -1.742671      4.938203
  C     -10.243597     -1.982451      3.962803
  N     -10.049658     -2.567883      2.798879
  C      -8.752999     -2.909519      2.520982
  C      -8.427607     -3.540330      1.296773
  C      -7.104687     -3.813004      1.021249
  C      -6.114981     -3.451170      1.964441
  N      -6.378180     -2.885619      3.135524
  C      -7.680776     -2.633289      3.415676
  H      -3.742752      4.655121      2.845336
  H      -4.800512      3.240319      2.693384
  H      -5.301036      5.675547      4.519409
  H      -6.070806      5.335537      2.966906
  H      -7.619169      4.687319      4.772691
  H      -6.349734      3.694981      5.559835
  H     -11.374454      3.714737      3.581797
  H     -10.880527      0.326825      0.434938
  H      -8.865821     -1.001425     -0.309015
  H      -6.677796     -0.635224      0.842870
  H      -1.831228     -1.683527      4.285837
  H      -3.528171     -1.334391      3.916482
  H      -1.047911     -0.404864      2.379560
  H      -2.542356      0.562986      2.353817
  H      -3.850126     -1.405166      1.607925
  H      -2.350801     -2.389655      1.529269
  H      -5.602201      2.108036      0.351246
  H      -3.881071      2.930879     -3.880592
  H      -2.032764      1.819281     -5.199970
  H      -0.791899     -0.088354     -4.173961
  H      -6.787639      0.689633      5.865809
  H      -6.978731      1.388866      7.486172
  H      -5.379132     -1.184577      7.199033
  H      -6.369923     -0.652056      8.570561
  H      -8.428041     -0.987214      6.939780
  H      -7.595837     -2.454487      7.528498
  H     -11.261538     -1.652439      4.190545
  H      -9.232978     -3.784492      0.602428
  H      -6.809787     -4.296322      0.088855
  H      -5.060366     -3.640380      1.742344
  N      -5.122289      0.924546      3.862323
  H      -5.887182      0.797718      3.134360
97
Coordinates from ORCA-job orca E -6477.639109088675
  N      -3.694452      3.298122      4.446379
  Mo     -4.017805      1.447254      5.047201
  N      -5.019454      1.336358      6.734831
  C      -4.366396      1.590680      8.019535
  C      -3.245660      2.600472      7.833532
  N      -2.462301      2.244848      6.628011
  C      -1.817704      3.419321      6.001116
  C      -2.863562      4.209767      5.234666
  C      -1.511275      1.134924      6.873635
  C      -1.261934      0.391140      5.571943
  N      -2.538733      0.166743      4.895495
  H      -2.356564      4.923607      4.562477
  H      -3.483576      4.815597      5.921886
  H      -1.061741      3.048328      5.295078
  H      -1.305306      4.042456      6.754399
  H      -0.780699     -0.576270      5.793979
  H      -0.563392      0.946857      4.918224
  H      -1.981781      0.447709      7.589888
  H      -0.575148      1.509807      7.321550
  H      -5.104052      1.993859      8.735690
  H      -3.988395      0.649135      8.459339
  H      -3.684072      3.593182      7.664915
  H      -2.596917      2.662267      8.724114
  C      -4.406969      3.968064      3.350831
  C      -5.587728      4.849739      3.796293
  C      -6.688429      4.105149      4.538230
  O      -7.040965      2.930272      3.763652
  C      -8.289652      2.706766      3.356064
  N      -9.307064      3.447746      3.741748
  C     -10.526514      3.129492      3.223772
  N     -10.812533      2.194860      2.340365
  C      -9.756694      1.430564      1.921862
  C      -9.931587      0.434671      0.930980
  C      -8.838799     -0.304554      0.533010
  C      -7.588807     -0.086158      1.151652
  N      -7.387258      0.836989      2.083884
  C      -8.447834      1.606422      2.443029
  C      -2.542228     -0.921111      3.906344
  C      -2.139461     -0.454769      2.498919
  C      -2.729974     -1.371972      1.438036
  O      -2.420904     -0.904364      0.100911
  C      -3.154519      0.104239     -0.381407
  N      -4.146972      0.625816      0.319816
  C      -4.825514      1.662124     -0.243608
  N      -4.622013      2.223722     -1.415995
  C      -3.606181      1.680775     -2.159813
  C      -3.306199      2.196451     -3.442807
  C      -2.279019      1.624023     -4.161788
  C      -1.557689      0.544628     -3.599060
  N      -1.804066      0.032802     -2.400962
  C      -2.813925      0.593267     -1.692478
  C      -6.364407      0.773780      6.862262
  C      -6.386478     -0.630335      7.494626
  C      -7.540069     -1.455653      6.962435
  O      -7.155604     -1.873541      5.621514
  C      -8.104097     -2.073936      4.704886
  N      -9.364815     -1.764406      4.938766
  C     -10.264871     -2.042394      3.957850
  N     -10.044824     -2.642854      2.806325
  C      -8.738515     -2.964619      2.550609
  C      -8.385365     -3.607612      1.340631
  C      -7.054537     -3.863617      1.088021
  C      -6.084377     -3.474580      2.040630
  N      -6.373123     -2.893520      3.198127
  C      -7.683165     -2.655087      3.454692
  H      -3.688258      4.599623      2.798990
  H      -4.768070      3.201460      2.656625
  H      -5.241336      5.669883      4.445091
  H      -6.006286      5.319713      2.892190
  H      -7.577965      4.726750      4.695214
  H      -6.332607      3.725191      5.507961
  H     -11.357989      3.742544      3.583511
  H     -10.924836      0.282045      0.507213
  H      -8.927147     -1.073239     -0.234520
  H      -6.720144     -0.687953      0.873492
  H      -1.867423     -1.719951      4.257750
  H      -3.556345     -1.344141      3.874608
  H      -1.046171     -0.399572      2.389689
  H      -2.548520      0.553320      2.342076
  H      -3.821378     -1.428296      1.556693
  H      -2.302423     -2.382356      1.474876
  H      -5.636814      2.067338      0.368744
  H      -3.897113      3.029606     -3.826061
  H      -2.014748      1.988926     -5.155242
  H      -0.741701      0.084418     -4.164090
  H      -6.802514      0.726853      5.858543
  H      -6.987119      1.462263      7.463460
  H      -5.447578     -1.153137      7.252140
  H      -6.456219     -0.573811      8.590650
  H      -8.484545     -0.897180      6.919332
  H      -7.698332     -2.370254      7.552690
  H     -11.292182     -1.730207      4.168474
  H      -9.176119     -3.874717      0.637818
  H      -6.738924     -4.355441      0.166885
  H      -5.024086     -3.654628      1.838827
  N      -5.137957      0.909792      3.857351
  H      -5.906313      0.782468      3.132826
97
Coordinates from ORCA-job orca E -6477.639469235965
  N      -3.675616      3.261333      4.415554
  Mo     -4.024764      1.422944      5.035351
  N      -5.024917      1.348613      6.724495
  C      -4.369965      1.602736      8.007986
  C      -3.227458      2.587513      7.813269
  N      -2.455615      2.211304      6.606064
  C      -1.797377      3.373429      5.969839
  C      -2.834697      4.169566      5.196995
  C      -1.519818      1.089295      6.857639
  C      -1.279354      0.337472      5.559294
  N      -2.558249      0.127327      4.883173
  H      -2.321107      4.873743      4.519729
  H      -3.447271      4.786423      5.881096
  H      -1.042602      2.989859      5.269413
  H      -1.280449      3.997674      6.719252
  H      -0.810536     -0.635296      5.785293
  H      -0.574105      0.883545      4.904752
  H      -2.001956      0.414912      7.578353
  H      -0.578879      1.454116      7.303845
  H      -5.100321      2.031022      8.717129
  H      -4.013705      0.657991      8.458331
  H      -3.643054      3.589770      7.643860
  H      -2.574091      2.637335      8.701243
  C      -4.370471      3.927083      3.306449
  C      -5.538417      4.835481      3.731108
  C      -6.657962      4.124285      4.477429
  O      -7.025004      2.944663      3.716636
  C      -8.282843      2.713747      3.342635
  N      -9.292195      3.458685      3.741224
  C     -10.522937      3.131725      3.255351
  N     -10.828145      2.183709      2.393015
  C      -9.781327      1.412928      1.963385
  C      -9.978326      0.398195      0.996019
  C      -8.895116     -0.349797      0.588355
  C      -7.631432     -0.120014      1.174520
  N      -7.409311      0.821071      2.083879
  C      -8.461186      1.598067      2.451494
  C      -2.567336     -0.948809      3.880515
  C      -2.136258     -0.470401      2.486829
  C      -2.701681     -1.374037      1.400204
  O      -2.386130     -0.870287      0.077008
  C      -3.134844      0.135391     -0.388518
  N      -4.143812      0.619861      0.315658
  C      -4.836407      1.657307     -0.228423
  N      -4.632793      2.251831     -1.384357
  C      -3.600850      1.746427     -2.132130
  C      -3.300053      2.298905     -3.399501
  C      -2.256506      1.763355     -4.123174
  C      -1.519267      0.684411     -3.580446
  N      -1.765414      0.138938     -2.397111
  C      -2.791842      0.662652     -1.684132
  C      -6.386894      0.827389      6.849080
  C      -6.464306     -0.559737      7.514341
  C      -7.621398     -1.368216      6.963808
  O      -7.202380     -1.820907      5.645100
  C      -8.132430     -2.072949      4.722420
  N      -9.403441     -1.790390      4.933806
  C     -10.283558     -2.112222      3.948113
  N     -10.033171     -2.728436      2.811264
  C      -8.716230     -3.024146      2.579704
  C      -8.331364     -3.677274      1.385129
  C      -6.991910     -3.910071      1.156481
  C      -6.044758     -3.489058      2.118457
  N      -6.362588     -2.893785      3.261216
  C      -7.680752     -2.675723      3.493093
  H      -3.637641      4.539180      2.751070
  H      -4.739556      3.157798      2.620132
  H      -5.181406      5.659922      4.368607
  H      -5.944127      5.297711      2.817168
  H      -7.536931      4.764993      4.616104
  H      -6.318335      3.756672      5.457831
  H     -11.346623      3.749698      3.624562
  H     -10.981229      0.237339      0.598700
  H      -9.001301     -1.135088     -0.160011
  H      -6.769616     -0.729363      0.890938
  H      -1.911930     -1.764057      4.232097
  H      -3.588598     -1.351578      3.829538
  H      -1.040802     -0.410276      2.401984
  H      -2.542737      0.538839      2.330514
  H      -3.793639     -1.449622      1.502782
  H      -2.258423     -2.377916      1.418555
  H      -5.660780      2.032200      0.385824
  H      -3.903113      3.130290     -3.767418
  H      -1.990910      2.157321     -5.105152
  H      -0.690304      0.253576     -4.149769
  H      -6.813218      0.771440      5.840945
  H      -6.995411      1.548810      7.426063
  H      -5.532601     -1.114531      7.319281
  H      -6.568768     -0.474456      8.605805
  H      -8.548567     -0.786201      6.877634
  H      -7.824519     -2.264168      7.568916
  H     -11.321123     -1.822316      4.140095
  H      -9.104726     -3.969997      0.673097
  H      -6.652698     -4.408272      0.247208
  H      -4.978297     -3.654107      1.937445
  N      -5.154021      0.895282      3.849735
  H      -5.922928      0.769155      3.126371
97
Coordinates from ORCA-job orca E -6477.639808438091
  N      -3.650525      3.223537      4.379565
  Mo     -4.029846      1.398346      5.018645
  N      -5.033679      1.362206      6.706187
  C      -4.379775      1.616300      7.989926
  C      -3.216002      2.574954      7.789699
  N      -2.451577      2.176404      6.584688
  C      -1.775633      3.323796      5.939756
  C      -2.800112      4.126909      5.156439
  C      -1.533746      1.041058      6.845339
  C      -1.298082      0.281471      5.551016
  N      -2.576319      0.086879      4.870082
  H      -2.275647      4.819190      4.475384
  H      -3.406486      4.756795      5.834327
  H      -1.022776      2.923890      5.246569
  H      -1.253701      3.948084      6.685677
  H      -0.843559     -0.697014      5.781845
  H      -0.582675      0.817062      4.898746
  H      -2.030435      0.378630      7.567303
  H      -0.589276      1.393707      7.293974
  H      -5.103650      2.069020      8.690477
  H      -4.045876      0.669089      8.451707
  H      -3.608944      3.585368      7.615157
  H      -2.561713      2.614822      8.677499
  C      -4.324348      3.885793      3.255593
  C      -5.478382      4.821536      3.657070
  C      -6.616772      4.144011      4.405684
  O      -6.998970      2.958338      3.661544
  C      -8.265886      2.716127      3.327678
  N      -9.266436      3.465593      3.739494
  C     -10.508961      3.126262      3.292958
  N     -10.834719      2.160219      2.458784
  C      -9.797949      1.381703      2.018561
  C     -10.019018      0.342638      1.082771
  C      -8.946295     -0.415593      0.666325
  C      -7.667811     -0.170136      1.212716
  N      -7.422928      0.794712      2.091013
  C      -8.465483      1.580459      2.466165
  C      -2.587413     -0.975543      3.853003
  C      -2.133430     -0.479649      2.473360
  C      -2.672309     -1.369468      1.362365
  O      -2.352293     -0.827501      0.055055
  C      -3.118446      0.172340     -0.394757
  N      -4.146994      0.615250      0.308358
  C      -4.856218      1.650623     -0.217865
  N      -4.651126      2.279756     -1.355192
  C      -3.598635      1.817306     -2.102173
  C      -3.294422      2.409518     -3.350569
  C      -2.229545      1.917112     -4.073782
  C      -1.474444      0.841509     -3.549164
  N      -1.723149      0.259603     -2.383829
  C      -2.770907      0.740589     -1.671632
  C      -6.412475      0.885242      6.826172
  C      -6.544685     -0.482313      7.522385
  C      -7.705773     -1.273416      6.954720
  O      -7.256571     -1.763161      5.659495
  C      -8.169588     -2.068830      4.736029
  N      -9.449840     -1.816317      4.928967
  C     -10.311045     -2.185979      3.943258
  N     -10.032399     -2.820063      2.822885
  C      -8.705743     -3.085823      2.611249
  C      -8.291200     -3.751702      1.433745
  C      -6.943790     -3.956361      1.225017
  C      -6.018726     -3.495984      2.190496
  N      -6.364021     -2.884831      3.316721
  C      -7.689492     -2.692229      3.528027
  H      -3.576187      4.476979      2.697980
  H      -4.701815      3.114233      2.576647
  H      -5.111572      5.649796      4.284058
  H      -5.868597      5.275968      2.732539
  H      -7.485002      4.802969      4.525528
  H      -6.293328      3.789255      5.396417
  H     -11.324046      3.749719      3.671923
  H     -11.032049      0.170633      0.716973
  H      -9.072005     -1.221179     -0.056996
  H      -6.813448     -0.787330      0.923053
  H      -1.947666     -1.804871      4.201031
  H      -3.613588     -1.362256      3.783451
  H      -1.037016     -0.411237      2.409151
  H      -2.542811      0.529560      2.322658
  H      -3.763674     -1.467831      1.450166
  H      -2.209675     -2.364763      1.361048
  H      -5.696034      1.991869      0.395062
  H      -3.911599      3.236432     -3.704941
  H      -1.960448      2.342590     -5.041573
  H      -0.628308      0.445019     -4.118219
  H      -6.827860      0.820107      5.814291
  H      -7.004726      1.638860      7.378790
  H      -5.622859     -1.066654      7.372230
  H      -6.680863     -0.367671      8.607725
  H      -8.613433     -0.668694      6.826053
  H      -7.953775     -2.148496      7.573443
  H     -11.358109     -1.921203      4.119659
  H      -9.048447     -4.075996      0.718013
  H      -6.582078     -4.462570      0.328924
  H      -4.946605     -3.641185      2.026347
  N      -5.164848      0.880168      3.834509
  H      -5.932682      0.756692      3.109887
97
Coordinates from ORCA-job orca E -6477.640157069836
  N      -3.621834      3.181850      4.337697
  Mo     -4.030185      1.370460      4.998430
  N      -5.040330      1.379083      6.682218
  C      -4.386932      1.634652      7.965405
  C      -3.203331      2.566446      7.758324
  N      -2.444853      2.142269      6.557888
  C      -1.750297      3.273464      5.902497
  C      -2.761939      4.081929      5.107769
  C      -1.545441      0.994268      6.831371
  C      -1.313679      0.223677      5.542905
  N      -2.590788      0.041023      4.858128
  H      -2.227663      4.761510      4.421752
  H      -3.362284      4.724667      5.779059
  H      -1.000873      2.854035      5.217481
  H      -1.223192      3.898116      6.644236
  H      -0.871368     -0.758895      5.779923
  H      -0.589451      0.749288      4.892070
  H      -2.057067      0.345737      7.555482
  H      -0.597738      1.335597      7.281906
  H      -5.102650      2.111476      8.658076
  H      -4.072903      0.685984      8.437856
  H      -3.574385      3.583120      7.573105
  H      -2.549438      2.599707      8.646560
  C      -4.278667      3.836164      3.199260
  C      -5.420532      4.796787      3.575343
  C      -6.577106      4.151400      4.323447
  O      -6.970741      2.960467      3.594025
  C      -8.246258      2.702908      3.307953
  N      -9.237623      3.451105      3.743667
  C     -10.492001      3.099112      3.341924
  N     -10.838706      2.120282      2.531826
  C      -9.812432      1.339937      2.070788
  C     -10.058124      0.283750      1.160886
  C      -8.995884     -0.478688      0.725114
  C      -7.702027     -0.218526      1.226218
  N      -7.433702      0.764832      2.076873
  C      -8.467042      1.553175      2.470654
  C      -2.602880     -1.007113      3.827589
  C      -2.129301     -0.490554      2.461981
  C      -2.646280     -1.361477      1.326616
  O      -2.321011     -0.780391      0.037747
  C      -3.101367      0.215309     -0.395712
  N      -4.150455      0.615180      0.302490
  C      -4.874025      1.649567     -0.205202
  N      -4.663376      2.315606     -1.320607
  C      -3.587959      1.898584     -2.062225
  C      -3.275434      2.534585     -3.286530
  C      -2.186487      2.088888     -4.004183
  C      -1.416163      1.015471     -3.497442
  N      -1.672803      0.392939     -2.355183
  C      -2.744498      0.827958     -1.648978
  C      -6.434816      0.948500      6.797715
  C      -6.620087     -0.396414      7.524533
  C      -7.786409     -1.171592      6.944963
  O      -7.316159     -1.702324      5.673471
  C      -8.216544     -2.063782      4.757877
  N      -9.504518     -1.847034      4.942331
  C     -10.350689     -2.270338      3.965386
  N     -10.048896     -2.924269      2.862430
  C      -8.713932     -3.152813      2.660206
  C      -8.275136     -3.831271      1.498591
  C      -6.921022     -3.999732      1.299364
  C      -6.014615     -3.490316      2.257894
  N      -6.382290     -2.862955      3.367678
  C      -7.713684     -2.705283      3.569410
  H      -3.517969      4.407228      2.637584
  H      -4.664507      3.059915      2.530167
  H      -5.046219      5.629692      4.191592
  H      -5.794614      5.241926      2.639753
  H      -7.436050      4.826032      4.422447
  H      -6.271923      3.811358      5.325291
  H     -11.297773      3.723138      3.739161
  H     -11.081371      0.100955      0.830649
  H      -9.142081     -1.299021      0.022659
  H      -6.854967     -0.839503      0.923158
  H      -1.977998     -1.850108      4.169726
  H      -3.633216     -1.378391      3.739082
  H      -1.032726     -0.416466      2.413097
  H      -2.541350      0.519786      2.323671
  H      -3.736477     -1.481025      1.400218
  H      -2.165262     -2.347956      1.303720
  H      -5.731486      1.955658      0.401787
  H      -3.905018      3.357532     -3.627876
  H      -1.909953      2.549140     -4.953678
  H      -0.550460      0.655881     -4.061439
  H      -6.840801      0.873783      5.783019
  H      -7.008924      1.732921      7.326477
  H      -5.710731     -1.008392      7.417456
  H      -6.784665     -0.250129      8.602185
  H      -8.673236     -0.545389      6.776645
  H      -8.076743     -2.022788      7.577989
  H     -11.405918     -2.035843      4.133787
  H      -9.019530     -4.192105      0.787192
  H      -6.540626     -4.513666      0.415596
  H      -4.937953     -3.607198      2.100868
  N      -5.169687      0.859275      3.815513
  H      -5.933285      0.737420      3.086720
97
Coordinates from ORCA-job orca E -6477.640485422877
  N      -3.592216      3.145422      4.300022
  Mo     -4.032765      1.347442      4.978086
  N      -5.054667      1.394376      6.655244
  C      -4.404336      1.648910      7.940278
  C      -3.203446      2.557349      7.733053
  N      -2.446206      2.109840      6.540391
  C      -1.729906      3.223323      5.877121
  C      -2.724273      4.039354      5.068486
  C      -1.567795      0.948912      6.828005
  C      -1.335017      0.168892      5.545198
  N      -2.607615      0.000535      4.849001
  H      -2.174955      4.704595      4.380321
  H      -3.319962      4.696519      5.729998
  H      -0.985422      2.783272      5.199754
  H      -1.196463      3.846127      6.615606
  H      -0.907240     -0.818402      5.789056
  H      -0.597653      0.682799      4.899532
  H      -2.096738      0.310733      7.548947
  H      -0.619038      1.276397      7.286485
  H      -5.114800      2.143171      8.625828
  H      -4.108262      0.698567      8.421070
  H      -3.556001      3.578581      7.536506
  H      -2.553526      2.585999      8.624290
  C      -4.225388      3.795330      3.145942
  C      -5.354190      4.781556      3.494143
  C      -6.531345      4.169007      4.236101
  O      -6.936900      2.973980      3.520513
  C      -8.219826      2.704653      3.282704
  N      -9.199195      3.458493      3.736112
  C     -10.464764      3.095025      3.382966
  N     -10.834522      2.096908      2.607281
  C      -9.821694      1.307307      2.132666
  C     -10.093997      0.224807      1.262068
  C      -9.044344     -0.548587      0.814203
  C      -7.735563     -0.271269      1.264153
  N      -7.442473      0.737718      2.075828
  C      -8.464251      1.534829      2.481062
  C      -2.614263     -1.031990      3.803937
  C      -2.127181     -0.492537      2.450973
  C      -2.616450     -1.350995      1.294600
  O      -2.293479     -0.732999      0.022766
  C      -3.091231      0.254592     -0.397155
  N      -4.160213      0.611687      0.293986
  C      -4.902080      1.639734     -0.199694
  N      -4.689669      2.338437     -1.295086
  C      -3.591705      1.967034     -2.028345
  C      -3.274650      2.642314     -3.230050
  C      -2.162255      2.243594     -3.939487
  C      -1.373617      1.177008     -3.446564
  N      -1.634575      0.518364     -2.325870
  C      -2.729263      0.907526     -1.628173
  C      -6.462154      1.005948      6.766451
  C      -6.689724     -0.320592      7.516001
  C      -7.855704     -1.086437      6.923115
  O      -7.364773     -1.644446      5.671239
  C      -8.252031     -2.055611      4.764628
  N      -9.545896     -1.870690      4.942111
  C     -10.377010     -2.345449      3.975843
  N     -10.053796     -3.018020      2.890146
  C      -8.712424     -3.213212      2.695700
  C      -8.251480     -3.906693      1.551333
  C      -6.892469     -4.044878      1.361852
  C      -6.003936     -3.489819      2.312035
  N      -6.392355     -2.843770      3.403482
  C      -7.728418     -2.715304      3.595730
  H      -3.449524      4.345549      2.584254
  H      -4.618533      3.016518      2.483903
  H      -4.973042      5.616760      4.102956
  H      -5.706995      5.219671      2.547089
  H      -7.380091      4.859451      4.312775
  H      -6.246441      3.841598      5.248405
  H     -11.258902      3.726186      3.792113
  H     -11.126790      0.030196      0.970653
  H      -9.212308     -1.389702      0.141790
  H      -6.897437     -0.900216      0.952430
  H      -1.996520     -1.883275      4.137975
  H      -3.645542     -1.396791      3.698240
  H      -1.031225     -0.406340      2.416612
  H      -2.550088      0.515292      2.324992
  H      -3.703730     -1.499322      1.356964
  H      -2.110553     -2.324488      1.253336
  H      -5.775901      1.910897      0.400519
  H      -3.919338      3.457418     -3.561898
  H      -1.881334      2.735064     -4.871837
  H      -0.488784      0.854287     -4.003120
  H      -6.862370      0.922856      5.750174
  H      -7.018702      1.815636      7.275331
  H      -5.789523     -0.950071      7.441943
  H      -6.878465     -0.149911      8.585946
  H      -8.727616     -0.447743      6.723251
  H      -8.177846     -1.920487      7.563357
  H     -11.438988     -2.139147      4.137240
  H      -8.984160     -4.303015      0.846920
  H      -6.494840     -4.570159      0.492494
  H      -4.923904     -3.584700      2.163087
  N      -5.172850      0.842387      3.793404
  H      -5.931928      0.721087      3.059723
97
Coordinates from ORCA-job orca E -6477.640837420800
  N      -3.566086      3.122223      4.272889
  Mo     -4.034676      1.333993      4.959627
  N      -5.071408      1.411601      6.627935
  C      -4.423769      1.660633      7.915874
  C      -3.208962      2.550714      7.712613
  N      -2.450118      2.084694      6.527890
  C      -1.713272      3.183464      5.861098
  C      -2.691930      4.008584      5.043094
  C      -1.591221      0.912469      6.827572
  C      -1.355908      0.125402      5.549157
  N      -2.623746     -0.030356      4.841846
  H      -2.129704      4.663521      4.355429
  H      -3.283997      4.675580      5.697917
  H      -0.975030      2.725694      5.188861
  H      -1.173701      3.801533      6.598751
  H      -0.939769     -0.865593      5.798045
  H      -0.607291      0.629975      4.908946
  H      -2.136343      0.281945      7.543285
  H      -0.642511      1.226642      7.295194
  H      -5.129908      2.164717      8.598317
  H      -4.140743      0.707304      8.398878
  H      -3.546870      3.574902      7.505424
  H      -2.564462      2.575638      8.607738
  C      -4.179427      3.770248      3.107863
  C      -5.298864      4.774657      3.433631
  C      -6.494094      4.185363      4.164116
  O      -6.905240      2.990616      3.451768
  C      -8.193948      2.703105      3.273170
  N      -9.160526      3.451546      3.762746
  C     -10.436237      3.075862      3.464289
  N     -10.829059      2.067816      2.713212
  C      -9.830382      1.280673      2.206227
  C     -10.129264      0.184310      1.362204
  C      -9.092440     -0.587494      0.881876
  C      -7.768764     -0.294293      1.273660
  N      -7.450895      0.729122      2.057568
  C      -8.461319      1.523811      2.494136
  C      -2.624565     -1.047858      3.783692
  C      -2.127527     -0.490111      2.440421
  C      -2.597554     -1.339975      1.269882
  O      -2.276225     -0.699015      0.009649
  C      -3.083270      0.283634     -0.403528
  N      -4.167649      0.611886      0.277713
  C      -4.920112      1.635419     -0.209078
  N      -4.702361      2.356381     -1.289372
  C      -3.586373      2.016496     -2.011025
  C      -3.261384      2.719418     -3.194459
  C      -2.130417      2.353846     -3.892410
  C      -1.331656      1.291883     -3.405770
  N      -1.600325      0.607883     -2.302409
  C      -2.713103      0.964879     -1.616326
  C      -6.489216      1.061287      6.733209
  C      -6.753670     -0.250193      7.499097
  C      -7.914571     -1.012398      6.892042
  O      -7.404589     -1.591658      5.657331
  C      -8.279599     -2.051692      4.763051
  N      -9.578046     -1.899809      4.938753
  C     -10.395639     -2.427360      3.988552
  N     -10.053822     -3.117461      2.919688
  C      -8.707583     -3.276403      2.726290
  C      -8.228285     -3.982807      1.597210
  C      -6.866093     -4.089049      1.410947
  C      -5.993200     -3.488112      2.347753
  N      -6.398795     -2.824453      3.421954
  C      -7.738267     -2.727208      3.611627
  H      -3.391846      4.305706      2.548218
  H      -4.577457      2.990376      2.450025
  H      -4.914086      5.609670      4.040230
  H      -5.631689      5.209730      2.478023
  H      -7.335171      4.887079      4.221663
  H      -6.229630      3.866495      5.185100
  H     -11.217857      3.705122      3.899510
  H     -11.171187     -0.022406      1.115234
  H      -9.282346     -1.438705      0.228169
  H      -6.939370     -0.922783      0.938438
  H      -2.012186     -1.905938      4.109702
  H      -3.656058     -1.407846      3.663335
  H      -1.032173     -0.396673      2.415958
  H      -2.558266      0.515917      2.325458
  H      -3.682195     -1.509016      1.325057
  H      -2.073960     -2.303573      1.217956
  H      -5.806359      1.883170      0.382868
  H      -3.914909      3.528863     -3.522793
  H      -1.842822      2.867119     -4.810769
  H      -0.431613      0.994768     -3.952017
  H      -6.884524      0.972586      5.715535
  H      -7.029755      1.891237      7.225803
  H      -5.860380     -0.891994      7.456687
  H      -6.967802     -0.058516      8.560423
  H      -8.775304     -0.366762      6.665258
  H      -8.261578     -1.833190      7.536272
  H     -11.463144     -2.252683      4.148429
  H      -8.951607     -4.414384      0.904278
  H      -6.454077     -4.624976      0.554973
  H      -4.911002     -3.560280      2.201533
  N      -5.173409      0.837104      3.770232
  H      -5.924285      0.717465      3.028423
97
Coordinates from ORCA-job orca E -6477.641229767398
  N      -3.542461      3.100116      4.240666
  Mo     -4.042766      1.323964      4.936146
  N      -5.097666      1.430409      6.593084
  C      -4.454375      1.673246      7.885427
  C      -3.225616      2.545830      7.689056
  N      -2.462825      2.060023      6.514814
  C      -1.703058      3.141941      5.845320
  C      -2.662752      3.977518      5.015591
  C      -1.626351      0.876189      6.829143
  C      -1.386839      0.081420      5.555911
  N      -2.648085     -0.059317      4.833181
  H      -2.084533      4.620579      4.329872
  H      -3.251456      4.656132      5.661236
  H      -0.971254      2.665960      5.178893
  H      -1.156946      3.754728      6.582413
  H      -0.985029     -0.913937      5.811288
  H      -0.624395      0.573942      4.922637
  H      -2.189765      0.253873      7.538050
  H      -0.679025      1.175860      7.308845
  H      -5.158120      2.185144      8.564178
  H      -4.185249      0.716960      8.370609
  H      -3.548591      3.572534      7.470295
  H      -2.589049      2.568431      8.589809
  C      -4.131364      3.749110      3.064371
  C      -5.237945      4.773654      3.369363
  C      -6.451395      4.208799      4.087800
  O      -6.871759      3.017283      3.375083
  C      -8.163181      2.702982      3.277537
  N      -9.111255      3.436359      3.824045
  C     -10.395907      3.039462      3.603232
  N     -10.816364      2.020229      2.882762
  C      -9.837197      1.244870      2.322953
  C     -10.167748      0.132680      1.512080
  C      -9.148976     -0.628842      0.979208
  C      -7.809118     -0.309052      1.285872
  N      -7.461758      0.729846      2.036439
  C      -8.457209      1.513943      2.523962
  C      -2.640892     -1.060300      3.760346
  C      -2.128522     -0.485977      2.429036
  C      -2.576538     -1.329777      1.244973
  O      -2.252629     -0.671532     -0.005093
  C      -3.066026      0.307653     -0.414163
  N      -4.164221      0.611002      0.256327
  C      -4.924708      1.631156     -0.225309
  N      -4.701766      2.371747     -1.291457
  C      -3.570097      2.058995     -2.000865
  C      -3.237295      2.785808     -3.167677
  C      -2.090589      2.448214     -3.853956
  C      -1.283837      1.390074     -3.372064
  N      -1.559538      0.684364     -2.284255
  C      -2.687730      1.013990     -1.609831
  C      -6.525101      1.120418      6.690150
  C      -6.831025     -0.174465      7.472029
  C      -7.983024     -0.935138      6.847511
  O      -7.448545     -1.534122      5.632762
  C      -8.306577     -2.049061      4.752450
  N      -9.609650     -1.935097      4.924781
  C     -10.408800     -2.516337      3.990221
  N     -10.043667     -3.216604      2.935907
  C      -8.692862     -3.334017      2.744563
  C      -8.190739     -4.043892      1.627556
  C      -6.825928     -4.114582      1.446376
  C      -5.972897     -3.474423      2.375636
  N      -6.400031     -2.800407      3.434716
  C      -7.742726     -2.737008      3.619348
  H      -3.330055      4.268171      2.508796
  H      -4.534759      2.970342      2.408854
  H      -4.847436      5.606064      3.975751
  H      -5.549689      5.208000      2.406334
  H      -7.282005      4.923919      4.129571
  H      -6.206037      3.895383      5.115647
  H     -11.160395      3.659513      4.080213
  H     -11.218810     -0.095203      1.331233
  H      -9.364903     -1.492302      0.349877
  H      -6.991393     -0.930659      0.911293
  H      -2.034375     -1.925393      4.079148
  H      -3.672107     -1.415388      3.623562
  H      -1.033365     -0.387061      2.421181
  H      -2.563803      0.518522      2.319456
  H      -3.659103     -1.514562      1.290474
  H      -2.039769     -2.285630      1.188261
  H      -5.821547      1.857769      0.359083
  H      -3.897646      3.590731     -3.493569
  H      -1.796599      2.980343     -4.759479
  H      -0.370986      1.114636     -3.908370
  H      -6.914508      1.025690      5.670624
  H      -7.047410      1.972088      7.164089
  H      -5.945325     -0.828216      7.466811
  H      -7.074492      0.040448      8.522281
  H      -8.832507     -0.285334      6.591158
  H      -8.354818     -1.743563      7.493676
  H     -11.481983     -2.379085      4.148986
  H      -8.901610     -4.506407      0.941709
  H      -6.396192     -4.653872      0.601267
  H      -4.888592     -3.522799      2.234990
  N      -5.178608      0.835576      3.740664
  H      -5.919659      0.715484      2.989778
97
Coordinates from ORCA-job orca E -6477.641702828279
  N      -3.531287      3.095044      4.216452
  Mo     -4.053024      1.327340      4.912951
  N      -5.122435      1.443756      6.562519
  C      -4.481738      1.681970      7.858949
  C      -3.246868      2.548288      7.669092
  N      -2.480113      2.050017      6.503556
  C      -1.703518      3.119464      5.833699
  C      -2.648008      3.964621      4.996445
  C      -1.660530      0.859205      6.828587
  C      -1.418062      0.055778      5.561195
  N      -2.672943     -0.070827      4.823289
  H      -2.056286      4.598132      4.313118
  H      -3.233070      4.652989      5.634538
  H      -0.977175      2.633175      5.168838
  H      -1.151166      3.727318      6.570324
  H      -1.031834     -0.943440      5.826207
  H      -0.642206      0.531456      4.931509
  H      -2.236710      0.241928      7.531810
  H      -0.715236      1.147926      7.318687
  H      -5.187545      2.192915      8.536140
  H      -4.220108      0.724298      8.345317
  H      -3.564337      3.575037      7.442610
  H      -2.616765      2.573729      8.574260
  C      -4.100726      3.745507      3.032790
  C      -5.199860      4.781010      3.325295
  C      -6.425921      4.226876      4.030112
  O      -6.855513      3.048268      3.300368
  C      -8.142455      2.701363      3.285142
  N      -9.069318      3.409067      3.899051
  C     -10.356862      2.990564      3.750487
  N     -10.801319      1.970504      3.045199
  C      -9.843621      1.218654      2.420446
  C     -10.201345      0.105907      1.621558
  C      -9.202418     -0.632701      1.023128
  C      -7.852454     -0.291168      1.254443
  N      -7.479415      0.748477      1.991539
  C      -8.459139      1.512396      2.541038
  C      -2.657503     -1.061780      3.740500
  C      -2.125845     -0.481350      2.419521
  C      -2.556031     -1.324318      1.226675
  O      -2.224786     -0.661534     -0.018628
  C      -3.034325      0.322530     -0.425625
  N      -4.138834      0.618333      0.238037
  C      -4.897826      1.641450     -0.240843
  N      -4.668904      2.392313     -1.298186
  C      -3.530745      2.088548     -2.000069
  C      -3.189884      2.826383     -3.158226
  C      -2.037665      2.496114     -3.838582
  C      -1.232487      1.435327     -3.359991
  N      -1.514630      0.720116     -2.279980
  C      -2.648208      1.041960     -1.611115
  C      -6.554074      1.158896      6.661791
  C      -6.881178     -0.127435      7.453903
  C      -8.023711     -0.895695      6.823904
  O      -7.476376     -1.501700      5.619181
  C      -8.325050     -2.062362      4.757757
  N      -9.629860     -1.984742      4.940242
  C     -10.419762     -2.606212      4.023775
  N     -10.043618     -3.304006      2.972170
  C      -8.691750     -3.382434      2.768629
  C      -8.179838     -4.084470      1.651648
  C      -6.815668     -4.124766      1.462137
  C      -5.971543     -3.462764      2.383878
  N      -6.407841     -2.789079      3.439595
  C      -7.750945     -2.753673      3.631564
  H      -3.289314      4.253764      2.481827
  H      -4.505171      2.967113      2.377739
  H      -4.807351      5.607436      3.938320
  H      -5.495436      5.219681      2.359159
  H      -7.246472      4.953332      4.070256
  H      -6.192262      3.903787      5.057853
  H     -11.103444      3.592436      4.276774
  H     -11.256652     -0.141925      1.501959
  H      -9.439656     -1.496786      0.402089
  H      -7.047902     -0.898215      0.830813
  H      -2.053999     -1.930477      4.056405
  H      -3.687743     -1.415046      3.592005
  H      -1.030373     -0.382433      2.434803
  H      -2.557948      0.522933      2.303285
  H      -3.639150     -1.508587      1.264292
  H      -2.020283     -2.280339      1.174157
  H      -5.799340      1.857309      0.340389
  H      -3.849231      3.632937     -3.482102
  H      -1.737817      3.036655     -4.737238
  H      -0.315408      1.165657     -3.891986
  H      -6.946612      1.058978      5.643554
  H      -7.060728      2.024695      7.125737
  H      -5.996954     -0.783681      7.468531
  H      -7.139932      0.102390      8.496962
  H      -8.873785     -0.252156      6.554870
  H      -8.398798     -1.701113      7.472450
  H     -11.495469     -2.507674      4.195355
  H      -8.885603     -4.566661      0.973885
  H      -6.378278     -4.658815      0.617568
  H      -4.887208     -3.494535      2.240832
  N      -5.185771      0.843699      3.712246
  H      -5.919517      0.717899      2.957398
97
Coordinates from ORCA-job orca E -6477.642208683640
  N      -3.514177      3.085312      4.177638
  Mo     -4.067110      1.331808      4.882637
  N      -5.158656      1.468501      6.516140
  C      -4.527594      1.706451      7.818587
  C      -3.283428      2.561272      7.636762
  N      -2.506191      2.043062      6.486548
  C      -1.706936      3.096168      5.817686
  C      -2.629138      3.948737      4.963494
  C      -1.705873      0.845357      6.830898
  C      -1.456704      0.031161      5.572225
  N      -2.703931     -0.084358      4.819570
  H      -2.020448      4.569780      4.283692
  H      -3.213149      4.649288      5.588839
  H      -0.980965      2.594364      5.164275
  H      -1.153593      3.701449      6.555834
  H      -1.086583     -0.971140      5.848992
  H      -0.667425      0.491900      4.948218
  H      -2.298685      0.239971      7.530699
  H      -0.763808      1.125804      7.332017
  H      -5.236243      2.223692      8.487916
  H      -4.277853      0.748476      8.310282
  H      -3.588899      3.587953      7.394696
  H      -2.665495      2.591421      8.550197
  C      -4.059488      3.738323      2.984963
  C      -5.145950      4.790211      3.264719
  C      -6.385425      4.254980      3.959265
  O      -6.831785      3.092674      3.212824
  C      -8.101025      2.695113      3.309125
  N      -8.988897      3.356638      4.024488
  C     -10.270076      2.896033      3.987744
  N     -10.745187      1.874200      3.305629
  C      -9.825023      1.164787      2.582833
  C     -10.218063      0.048517      1.805949
  C      -9.254390     -0.653042      1.113510
  C      -7.899572     -0.272211      1.230517
  N      -7.493911      0.773055      1.941845
  C      -8.445156      1.503557      2.580700
  C      -2.682654     -1.069526      3.731123
  C      -2.134226     -0.486816      2.418687
  C      -2.557784     -1.322950      1.217967
  O      -2.214434     -0.656630     -0.022227
  C      -3.015132      0.336084     -0.426951
  N      -4.123625      0.630311      0.230648
  C      -4.874772      1.661579     -0.244036
  N      -4.634377      2.421793     -1.291994
  C      -3.491766      2.120459     -1.987257
  C      -3.138069      2.868280     -3.135462
  C      -1.981736      2.539771     -3.809493
  C      -1.184397      1.471222     -3.335087
  N      -1.478109      0.746401     -2.264328
  C      -2.616240      1.065850     -1.601754
  C      -6.594454      1.204850      6.601467
  C      -6.952579     -0.065173      7.407537
  C      -8.083569     -0.839544      6.765666
  O      -7.513133     -1.461032      5.579935
  C      -8.345321     -2.070950      4.735756
  N      -9.650547     -2.037059      4.928006
  C     -10.425894     -2.698477      4.027367
  N     -10.034449     -3.390362      2.977097
  C      -8.681926     -3.426298      2.764851
  C      -8.155180     -4.120897      1.649983
  C      -6.791277     -4.126344      1.455924
  C      -5.961918     -3.437715      2.371573
  N      -6.412303     -2.766152      3.422745
  C      -7.755374     -2.763064      3.618260
  H      -3.235157      4.232130      2.440159
  H      -4.467561      2.962485      2.329118
  H      -4.746547      5.610120      3.882102
  H      -5.426483      5.233228      2.296130
  H      -7.191841      4.997186      4.000432
  H      -6.163437      3.923162      4.986874
  H     -10.983942      3.461958      4.593538
  H     -11.271337     -0.233525      1.779743
  H      -9.519286     -1.519872      0.508245
  H      -7.117359     -0.852771      0.734117
  H      -2.085094     -1.942661      4.047445
  H      -3.713037     -1.417490      3.573118
  H      -1.038361     -0.393841      2.450486
  H      -2.556760      0.520855      2.297839
  H      -3.642498     -1.500146      1.247191
  H      -2.027692     -2.282008      1.166831
  H      -5.781186      1.871456      0.332352
  H      -3.791363      3.680979     -3.456373
  H      -1.672397      3.088155     -4.700286
  H      -0.264230      1.203172     -3.862684
  H      -6.975666      1.096116      5.579682
  H      -7.092865      2.085319      7.046238
  H      -6.074056     -0.727153      7.460347
  H      -7.237334      0.187333      8.438779
  H      -8.927479     -0.198663      6.471220
  H      -8.472385     -1.635183      7.418083
  H     -11.503155     -2.639767      4.210054
  H      -8.851003     -4.625140      0.977407
  H      -6.342205     -4.652887      0.612631
  H      -4.877283     -3.446165      2.227344
  N      -5.192778      0.853737      3.672019
  H      -5.909974      0.723760      2.906404
97
Coordinates from ORCA-job orca E -6477.642396939073
  N      -3.514184      3.081700      4.131571
  Mo     -4.059964      1.333341      4.854866
  N      -5.172547      1.469658      6.471608
  C      -4.560864      1.734287      7.777677
  C      -3.328517      2.604758      7.597296
  N      -2.527507      2.079501      6.466119
  C      -1.729100      3.131912      5.795625
  C      -2.645905      3.964110      4.916380
  C      -1.717232      0.896163      6.838281
  C      -1.442329      0.071832      5.592928
  N      -2.678776     -0.066834      4.827302
  H      -2.034784      4.582461      4.236687
  H      -3.244948      4.667168      5.524589
  H      -0.986335      2.628193      5.162918
  H      -1.193432      3.753028      6.533886
  H      -1.066740     -0.923665      5.886479
  H      -0.650281      0.535617      4.974688
  H      -2.312423      0.296799      7.541102
  H      -0.784703      1.196515      7.346048
  H      -5.284278      2.251887      8.430911
  H      -4.303126      0.786360      8.284232
  H      -3.643494      3.623029      7.333696
  H      -2.724407      2.658427      8.519055
  C      -4.054508      3.722316      2.928573
  C      -5.137610      4.780357      3.201141
  C      -6.379360      4.263838      3.904321
  O      -6.875032      3.134774      3.138700
  C      -8.118323      2.702111      3.354568
  N      -8.933880      3.321955      4.184365
  C     -10.204159      2.836866      4.272202
  N     -10.734738      1.829096      3.610503
  C      -9.884645      1.157431      2.774071
  C     -10.339168      0.050983      2.017074
  C      -9.440147     -0.624004      1.219703
  C      -8.084637     -0.225623      1.211212
  N      -7.624088      0.813678      1.896681
  C      -8.517577      1.520521      2.636831
  C      -2.629307     -1.060776      3.746137
  C      -2.066970     -0.479937      2.439616
  C      -2.458328     -1.323075      1.233387
  O      -2.096823     -0.654455     -0.001401
  C      -2.909445      0.320047     -0.426260
  N      -4.041375      0.583787      0.203131
  C      -4.806717      1.596249     -0.288834
  N      -4.557083      2.365609     -1.327993
  C      -3.389548      2.095482     -1.994626
  C      -3.024964      2.855121     -3.131455
  C      -1.843921      2.557274     -3.776279
  C      -1.032588      1.507212     -3.284610
  N      -1.335505      0.771655     -2.223415
  C      -2.498342      1.060711     -1.589674
  C      -6.605225      1.181949      6.540033
  C      -6.957621     -0.082006      7.355297
  C      -8.088999     -0.864361      6.721760
  O      -7.527965     -1.482568      5.529556
  C      -8.371613     -2.110301      4.709143
  N      -9.669617     -2.104597      4.945557
  C     -10.463650     -2.769051      4.063997
  N     -10.095851     -3.437820      2.989761
  C      -8.749993     -3.451305      2.736089
  C      -8.248752     -4.126060      1.597278
  C      -6.890578     -4.115344      1.364662
  C      -6.042757     -3.430383      2.266267
  N      -6.469121     -2.774976      3.337537
  C      -7.805601     -2.786684      3.570148
  H      -3.227824      4.211707      2.383647
  H      -4.459422      2.941758      2.276309
  H      -4.729471      5.599196      3.814596
  H      -5.419019      5.223481      2.232958
  H      -7.163134      5.028473      3.973914
  H      -6.151463      3.908891      4.922610
  H     -10.856024      3.367107      4.972949
  H     -11.385765     -0.247072      2.092890
  H      -9.751616     -1.484904      0.628634
  H      -7.346676     -0.788186      0.633076
  H      -2.025019     -1.922837      4.079664
  H      -3.652629     -1.423019      3.576863
  H      -0.973298     -0.371112      2.490949
  H      -2.497503      0.522928      2.302368
  H      -3.541209     -1.513266      1.238159
  H      -1.913609     -2.274930      1.195318
  H      -5.736247      1.775930      0.261557
  H      -3.689749      3.652824     -3.466432
  H      -1.525653      3.116204     -4.657508
  H      -0.092991      1.264347     -3.789935
  H      -6.970887      1.061241      5.514320
  H      -7.121328      2.059216      6.972290
  H      -6.077621     -0.740266      7.420882
  H      -7.245613      0.178589      8.384411
  H      -8.938452     -0.227118      6.433951
  H      -8.467703     -1.659516      7.380020
  H     -11.535255     -2.731290      4.284350
  H      -8.957263     -4.628603      0.936426
  H      -6.460327     -4.625135      0.501353
  H      -4.962376     -3.427340      2.092393
  N      -5.165843      0.830553      3.634743
  H      -5.860831      0.680965      2.858120
97
Coordinates from ORCA-job orca E -6477.643017081780
  N      -3.505527      3.090916      4.098462
  Mo     -4.093788      1.356499      4.820091
  N      -5.214480      1.509945      6.428636
  C      -4.609466      1.771200      7.738298
  C      -3.363674      2.621016      7.562810
  N      -2.562889      2.076195      6.440971
  C      -1.736866      3.111332      5.777255
  C      -2.627630      3.959391      4.887545
  C      -1.778610      0.878629      6.824464
  C      -1.509655      0.042987      5.585765
  N      -2.740787     -0.070462      4.807517
  H      -1.997797      4.563080      4.211941
  H      -3.218032      4.676294      5.487900
  H      -0.996742      2.592712      5.153471
  H      -1.196389      3.723422      6.519480
  H      -1.162890     -0.959863      5.889436
  H      -0.699823      0.483319      4.973489
  H      -2.391226      0.294524      7.524997
  H      -0.844899      1.163045      7.338936
  H      -5.330244      2.303016      8.382939
  H      -4.371635      0.821655      8.251443
  H      -3.660394      3.642450      7.290572
  H      -2.766272      2.671251      8.489124
  C      -4.018797      3.733706      2.884677
  C      -5.091374      4.805113      3.140619
  C      -6.339007      4.297110      3.837195
  O      -6.839926      3.180249      3.057431
  C      -8.032089      2.668506      3.369513
  N      -8.809894      3.234783      4.271809
  C     -10.046756      2.689459      4.445183
  N     -10.581854      1.673950      3.799938
  C      -9.766235      1.055556      2.891170
  C     -10.229888     -0.052524      2.143360
  C      -9.361890     -0.678068      1.275523
  C      -8.023671     -0.231659      1.190511
  N      -7.556390      0.814672      1.860831
  C      -8.427665      1.477519      2.665834
  C      -2.696694     -1.065482      3.725447
  C      -2.107907     -0.490995      2.428250
  C      -2.492459     -1.319785      1.210629
  O      -2.108022     -0.640047     -0.011136
  C      -2.906311      0.347918     -0.433131
  N      -4.047251      0.608999      0.180911
  C      -4.798804      1.633251     -0.308684
  N      -4.524712      2.418737     -1.329273
  C      -3.347290      2.152544     -1.979501
  C      -2.957435      2.928748     -3.096560
  C      -1.767852      2.632549     -3.726231
  C      -0.972933      1.567933     -3.239315
  N      -1.299083      0.817019     -2.195950
  C      -2.470313      1.104293     -1.577073
  C      -6.648702      1.229779      6.492215
  C      -7.004370     -0.025800      7.317447
  C      -8.136729     -0.813846      6.693336
  O      -7.580886     -1.430751      5.498037
  C      -8.420360     -2.108242      4.713538
  N      -9.707833     -2.158210      4.994626
  C     -10.499359     -2.873261      4.152317
  N     -10.137581     -3.544609      3.077070
  C      -8.801017     -3.504812      2.779981
  C      -8.305426     -4.183617      1.640759
  C      -6.955977     -4.122762      1.367843
  C      -6.111358     -3.385872      2.230357
  N      -6.532941     -2.724858      3.300235
  C      -7.860662     -2.783757      3.571389
  H      -3.176491      4.205855      2.348615
  H      -4.426556      2.955810      2.230655
  H      -4.679248      5.620320      3.756235
  H      -5.363579      5.247967      2.169912
  H      -7.116101      5.068744      3.909620
  H      -6.117057      3.933714      4.853699
  H     -10.666604      3.175603      5.204537
  H     -11.257851     -0.390288      2.281283
  H      -9.680985     -1.537546      0.687310
  H      -7.305651     -0.762073      0.559445
  H      -2.108687     -1.936307      4.064042
  H      -3.724168     -1.411132      3.546000
  H      -1.014049     -0.395900      2.497991
  H      -2.521619      0.518391      2.285350
  H      -3.577561     -1.495834      1.199268
  H      -1.958029     -2.277343      1.169063
  H      -5.738223      1.806599      0.226979
  H      -3.610772      3.736990     -3.428719
  H      -1.430653      3.203961     -4.592239
  H      -0.026799      1.326871     -3.733033
  H      -7.010575      1.102675      5.466317
  H      -7.163470      2.111888      6.916296
  H      -6.125389     -0.684408      7.389255
  H      -7.290694      0.244944      8.344428
  H      -8.992661     -0.182330      6.411478
  H      -8.505264     -1.608341      7.357879
  H     -11.562470     -2.881497      4.411066
  H      -9.009095     -4.732838      1.012749
  H      -6.529817     -4.633800      0.503361
  H      -5.036825     -3.347405      2.027650
  N      -5.199398      0.872575      3.590259
  H      -5.882076      0.728904      2.811119
97
Coordinates from ORCA-job orca E -6477.643032518860
  N      -3.493485      3.069948      4.114296
  Mo     -4.107147      1.345674      4.844309
  N      -5.207640      1.515678      6.463148
  C      -4.594061      1.777679      7.767009
  C      -3.335436      2.604862      7.579676
  N      -2.551887      2.047074      6.451562
  C      -1.715639      3.071173      5.783571
  C      -2.599707      3.928712      4.895929
  C      -1.781434      0.836992      6.830393
  C      -1.534276     -0.001808      5.588472
  N      -2.772980     -0.098366      4.819957
  H      -1.965567      4.521848      4.215154
  H      -3.177445      4.654972      5.497701
  H      -0.982736      2.542074      5.159788
  H      -1.165662      3.677422      6.523547
  H      -1.199478     -1.009940      5.887635
  H      -0.722995      0.430808      4.972718
  H      -2.396607      0.263865      7.537639
  H      -0.839159      1.109874      7.335315
  H      -5.301748      2.329043      8.409862
  H      -4.369831      0.827700      8.285639
  H      -3.615860      3.631570      7.309288
  H      -2.729643      2.644704      8.501073
  C      -3.994440      3.711967      2.892567
  C      -5.054730      4.799206      3.128058
  C      -6.321399      4.306296      3.797968
  O      -6.817592      3.198236      3.003636
  C      -8.030890      2.710755      3.265597
  N      -8.840420      3.298160      4.125062
  C     -10.089043      2.767619      4.252783
  N     -10.607431      1.749965      3.596377
  C      -9.760770      1.112355      2.729222
  C     -10.203496      0.000382      1.973683
  C      -9.303900     -0.646092      1.153558
  C      -7.958790     -0.213746      1.122093
  N      -7.511144      0.837065      1.798841
  C      -8.409437      1.517691      2.557062
  C      -2.754238     -1.096925      3.740593
  C      -2.178989     -0.525772      2.435878
  C      -2.593241     -1.339352      1.218815
  O      -2.219156     -0.648231     -0.000825
  C      -3.010944      0.353895     -0.401639
  N      -4.136020      0.629844      0.235109
  C      -4.877383      1.671378     -0.232711
  N      -4.605639      2.461205     -1.250754
  C      -3.444374      2.179877     -1.923807
  C      -3.059548      2.960061     -3.039304
  C      -1.886133      2.649053     -3.692010
  C      -1.102830      1.565505     -3.228422
  N      -1.425125      0.810289     -2.187152
  C      -2.580446      1.112585     -1.546069
  C      -6.640573      1.223607      6.534708
  C      -6.980051     -0.028839      7.368700
  C      -8.107460     -0.826651      6.746071
  O      -7.539864     -1.439910      5.554386
  C      -8.363726     -2.123239      4.757830
  N      -9.656539     -2.181453      5.014082
  C     -10.427652     -2.894366      4.150269
  N     -10.040379     -3.558678      3.079686
  C      -8.698368     -3.511842      2.810914
  C      -8.176359     -4.181296      1.678290
  C      -6.822728     -4.104923      1.428900
  C      -6.000818     -3.362134      2.308385
  N      -6.447705     -2.711986      3.374462
  C      -7.778991     -2.787392      3.622474
  H      -3.141906      4.168990      2.359694
  H      -4.407970      2.936187      2.239771
  H      -4.645304      5.613584      3.746794
  H      -5.303346      5.240640      2.150434
  H      -7.089684      5.088202      3.857172
  H      -6.127948      3.932979      4.816684
  H     -10.733295      3.267530      4.982270
  H     -11.240859     -0.322809      2.068837
  H      -9.606260     -1.508822      0.559987
  H      -7.219194     -0.759789      0.530160
  H      -2.175663     -1.975220      4.074908
  H      -3.788545     -1.427619      3.571296
  H      -1.082931     -0.444152      2.481716
  H      -2.584562      0.489646      2.309388
  H      -3.679226     -1.508804      1.219705
  H      -2.064857     -2.299479      1.157111
  H      -5.802388      1.863419      0.321100
  H      -3.703674      3.783071     -3.352817
  H      -1.553144      3.222675     -4.558143
  H      -0.169507      1.312480     -3.740283
  H      -7.002267      1.086900      5.510767
  H      -7.164378      2.102487      6.954190
  H      -6.095495     -0.680231      7.440375
  H      -7.265798      0.241810      8.395901
  H      -8.965707     -0.200712      6.458615
  H      -8.472472     -1.621728      7.411666
  H     -11.496689     -2.904668      4.383886
  H      -8.861816     -4.734527      1.034653
  H      -6.377181     -4.607643      0.569379
  H      -4.924138     -3.306770      2.121885
  N      -5.228070      0.878749      3.621986
  H      -5.920369      0.748660      2.848406
97
Coordinates from ORCA-job orca E -6477.643172921575
  N      -3.498213      3.080329      4.120673
  Mo     -4.109769      1.350571      4.836591
  N      -5.211047      1.502267      6.460090
  C      -4.606299      1.772184      7.766701
  C      -3.351655      2.606556      7.583499
  N      -2.566975      2.055881      6.455372
  C      -1.728064      3.082372      5.794027
  C      -2.607786      3.939743      4.902424
  C      -1.797142      0.846608      6.834627
  C      -1.544111      0.002127      5.596524
  N      -2.774378     -0.089461      4.813042
  H      -1.969107      4.529596      4.222695
  H      -3.185413      4.668755      5.500560
  H      -0.990891      2.559141      5.170046
  H      -1.182082      3.687990      6.537292
  H      -1.220050     -1.006625      5.905036
  H      -0.722975      0.421923      4.985244
  H      -2.413412      0.269001      7.537158
  H      -0.858179      1.118788      7.345075
  H      -5.322338      2.322429      8.401312
  H      -4.385164      0.826582      8.294838
  H      -3.640743      3.632075      7.317130
  H      -2.745514      2.649736      8.504315
  C      -3.999239      3.708352      2.892192
  C      -5.056787      4.800747      3.113015
  C      -6.321082      4.324206      3.801904
  O      -6.847849      3.213000      3.031160
  C      -8.071913      2.764109      3.309435
  N      -8.883678      3.421430      4.115125
  C     -10.148190      2.932689      4.241573
  N     -10.681561      1.896373      3.624900
  C      -9.835068      1.190502      2.811646
  C     -10.294420      0.062070      2.088657
  C      -9.393787     -0.645838      1.319755
  C      -8.033897     -0.261766      1.315963
  N      -7.571498      0.803332      1.959067
  C      -8.468634      1.546499      2.657685
  C      -2.744154     -1.098674      3.742447
  C      -2.156227     -0.534329      2.439801
  C      -2.533007     -1.366906      1.222484
  O      -2.166091     -0.668440      0.004865
  C      -2.987191      0.303555     -0.413732
  N      -4.135591      0.537596      0.198274
  C      -4.908526      1.546549     -0.289772
  N      -4.648473      2.343609     -1.304810
  C      -3.463262      2.107143     -1.951761
  C      -3.087158      2.898164     -3.063005
  C      -1.890671      2.629262     -3.692034
  C      -1.075928      1.577999     -3.209119
  N      -1.388167      0.815750     -2.170476
  C      -2.565058      1.076489     -1.552114
  C      -6.640187      1.192894      6.545235
  C      -6.953911     -0.080408      7.359243
  C      -8.071657     -0.878742      6.721607
  O      -7.503092     -1.451356      5.512010
  C      -8.323526     -2.111721      4.692613
  N      -9.621637     -2.159759      4.926955
  C     -10.385219     -2.850697      4.038675
  N      -9.986432     -3.508482      2.969966
  C      -8.640315     -3.472644      2.724188
  C      -8.105618     -4.143421      1.600228
  C      -6.748881     -4.074326      1.370022
  C      -5.934900     -3.339210      2.261850
  N      -6.392907     -2.693037      3.326043
  C      -7.728243     -2.762263      3.555103
  H      -3.144785      4.155132      2.353396
  H      -4.415875      2.924740      2.250497
  H      -4.643715      5.626118      3.713850
  H      -5.307110      5.223264      2.127665
  H      -7.076332      5.118453      3.862404
  H      -6.121108      3.954254      4.820552
  H     -10.795317      3.490341      4.924929
  H     -11.344605     -0.221372      2.163809
  H      -9.708297     -1.518127      0.744879
  H      -7.296598     -0.858782      0.772407
  H      -2.162150     -1.969692      4.088218
  H      -3.775101     -1.438136      3.566879
  H      -1.062667     -0.433818      2.504830
  H      -2.578413      0.470925      2.295793
  H      -3.614806     -1.560169      1.214137
  H      -1.984117     -2.315222      1.170263
  H      -5.851074      1.701499      0.244712
  H      -3.756636      3.693992     -3.392427
  H      -1.563613      3.211653     -4.554229
  H      -0.124637      1.358199     -3.702345
  H      -7.012260      1.060085      5.524654
  H      -7.169894      2.060646      6.977745
  H      -6.057001     -0.718245      7.399726
  H      -7.232363      0.161515      8.394468
  H      -8.940492     -0.259168      6.454397
  H      -8.420589     -1.698253      7.366606
  H     -11.457182     -2.856887      4.254199
  H      -8.783202     -4.697221      0.950151
  H      -6.294201     -4.579910      0.517322
  H      -4.855939     -3.292582      2.092904
  N      -5.221249      0.880973      3.605924
  H      -5.917561      0.747680      2.835093
97
Coordinates from ORCA-job orca E -6477.643622330307
  N      -3.493810      3.078557      4.079148
  Mo     -4.104737      1.355851      4.811908
  N      -5.232081      1.518913      6.413862
  C      -4.647129      1.809696      7.725308
  C      -3.395277      2.650181      7.548941
  N      -2.587907      2.088702      6.440483
  C      -1.745548      3.111819      5.778036
  C      -2.618294      3.952709      4.863232
  C      -1.816404      0.889010      6.846316
  C      -1.536354      0.038810      5.619063
  N      -2.754149     -0.071823      4.819370
  H      -1.975440      4.539846      4.185270
  H      -3.210065      4.683785      5.444842
  H      -0.996841      2.582444      5.173675
  H      -1.214694      3.729894      6.522132
  H      -1.204593     -0.964455      5.937397
  H      -0.711868      0.467041      5.018047
  H      -2.440649      0.315995      7.545686
  H      -0.887255      1.174388      7.368046
  H      -5.374827      2.362964      8.343842
  H      -4.424206      0.871849      8.266354
  H      -3.685202      3.669725      7.261709
  H      -2.804364      2.709758      8.478819
  C      -3.983625      3.696986      2.842489
  C      -5.042704      4.789125      3.057951
  C      -6.305228      4.322441      3.756632
  O      -6.857114      3.224962      2.982474
  C      -8.032588      2.718645      3.360637
  N      -8.763617      3.298521      4.293326
  C      -9.990093      2.757858      4.536140
  N     -10.560747      1.738085      3.927698
  C      -9.793700      1.107475      2.985574
  C     -10.298008     -0.003700      2.267586
  C      -9.474185     -0.640303      1.363987
  C      -8.138354     -0.203636      1.216608
  N      -7.636574      0.845859      1.855556
  C      -8.465880      1.521023      2.692993
  C      -2.692586     -1.074200      3.745220
  C      -2.087458     -0.502023      2.454167
  C      -2.432864     -1.341350      1.232218
  O      -2.054600     -0.643315      0.018447
  C      -2.883791      0.314282     -0.414049
  N      -4.043047      0.531650      0.182302
  C      -4.822566      1.531206     -0.314284
  N      -4.558732      2.332051     -1.326033
  C      -3.361312      2.112028     -1.956943
  C      -2.979617      2.909951     -3.061229
  C      -1.769235      2.660709     -3.671558
  C      -0.946126      1.621268     -3.177115
  N      -1.263880      0.851972     -2.144935
  C      -2.455117      1.093284     -1.545461
  C      -6.662089      1.206794      6.469760
  C      -6.993964     -0.055976      7.292943
  C      -8.123090     -0.849713      6.668121
  O      -7.573125     -1.435386      5.454902
  C      -8.404589     -2.137097      4.683129
  N      -9.683786     -2.234939      4.989888
  C     -10.465757     -2.970307      4.155640
  N     -10.101031     -3.620853      3.069279
  C      -8.772681     -3.533804      2.747884
  C      -8.275739     -4.190209      1.596782
  C      -6.936109     -4.074214      1.294377
  C      -6.102823     -3.306347      2.140269
  N      -6.526007     -2.668890      3.223758
  C      -7.844181     -2.782750      3.524270
  H      -3.126439      4.143980      2.308235
  H      -4.393634      2.910075      2.201088
  H      -4.625434      5.616553      3.653304
  H      -5.297437      5.208682      2.072273
  H      -7.050724      5.124885      3.830338
  H      -6.098785      3.950562      4.773737
  H     -10.567327      3.251486      5.323563
  H     -11.321450     -0.331787      2.453629
  H      -9.826550     -1.497751      0.791418
  H      -7.451079     -0.746600      0.561907
  H      -2.109365     -1.941047      4.100584
  H      -3.716515     -1.422182      3.549655
  H      -0.996438     -0.388698      2.537980
  H      -2.516948      0.499387      2.301828
  H      -3.510762     -1.552764      1.204319
  H      -1.866446     -2.280290      1.192294
  H      -5.774417      1.673069      0.208068
  H      -3.655412      3.696654     -3.399994
  H      -1.437265      3.249648     -4.527656
  H       0.016449      1.417070     -3.655390
  H      -7.013415      1.068071      5.441926
  H      -7.199641      2.078395      6.886101
  H      -6.106583     -0.705145      7.350479
  H      -7.274984      0.202228      8.324176
  H      -8.989352     -0.223604      6.406028
  H      -8.474814     -1.660231      7.322328
  H     -11.522905     -3.017623      4.433037
  H      -8.968516     -4.767801      0.982703
  H      -6.509887     -4.565343      0.418548
  H      -5.036872     -3.217973      1.910054
  N      -5.196990      0.867477      3.571229
  H      -5.873876      0.718551      2.783869
97
Coordinates from ORCA-job orca E -6477.643821017623
  N      -3.496185      3.081252      4.080529
  Mo     -4.123348      1.365352      4.815702
  N      -5.244218      1.527653      6.420936
  C      -4.660529      1.827017      7.730260
  C      -3.404175      2.659692      7.548993
  N      -2.600458      2.089860      6.442069
  C      -1.749552      3.105733      5.780600
  C      -2.613583      3.950866      4.861333
  C      -1.838155      0.884913      6.851209
  C      -1.565045      0.030379      5.625720
  N      -2.783228     -0.070769      4.825141
  H      -1.964795      4.529112      4.181464
  H      -3.199086      4.690074      5.439028
  H      -1.000486      2.571345      5.180963
  H      -1.217453      3.722350      6.525158
  H      -1.244031     -0.975523      5.946676
  H      -0.736051      0.450182      5.025007
  H      -2.466746      0.320323      7.553402
  H      -0.906547      1.165635      7.371196
  H      -5.386906      2.390594      8.341315
  H      -4.444967      0.892815      8.280466
  H      -3.687515      3.680470      7.259645
  H      -2.812319      2.718880      8.478348
  C      -3.976204      3.699736      2.839174
  C      -5.025283      4.801577      3.048229
  C      -6.287713      4.341081      3.747731
  O      -6.835901      3.243576      2.971641
  C      -8.020404      2.747747      3.332888
  N      -8.762100      3.337949      4.250180
  C      -9.993072      2.802680      4.481182
  N     -10.559081      1.780094      3.872656
  C      -9.782164      1.141021      2.943804
  C     -10.281379      0.027515      2.225679
  C      -9.447693     -0.618033      1.337793
  C      -8.107884     -0.187026      1.206192
  N      -7.609868      0.863562      1.845930
  C      -8.448913      1.547599      2.666496
  C      -2.731868     -1.080051      3.756083
  C      -2.121918     -0.519611      2.463073
  C      -2.485119     -1.352929      1.242370
  O      -2.103845     -0.658224      0.026778
  C      -2.916821      0.318674     -0.393931
  N      -4.059838      0.566482      0.221800
  C      -4.821325      1.585571     -0.263509
  N      -4.554789      2.377249     -1.281496
  C      -3.375470      2.124534     -1.933665
  C      -2.993573      2.908998     -3.047515
  C      -1.801612      2.626203     -3.679075
  C      -0.996839      1.567041     -3.196453
  N      -1.315160      0.809251     -2.155831
  C      -2.488465      1.083442     -1.535319
  C      -6.667196      1.183639      6.482473
  C      -6.965218     -0.085645      7.306971
  C      -8.089291     -0.898009      6.695973
  O      -7.543405     -1.470936      5.474928
  C      -8.371036     -2.177519      4.702658
  N      -9.647172     -2.296065      5.015305
  C     -10.425652     -3.027750      4.173919
  N     -10.059694     -3.655826      3.074847
  C      -8.734201     -3.548143      2.747881
  C      -8.236052     -4.180064      1.583878
  C      -6.900100     -4.040959      1.274322
  C      -6.071746     -3.274514      2.126309
  N      -6.495805     -2.661926      3.223784
  C      -7.809814     -2.798940      3.531190
  H      -3.112699      4.134803      2.305225
  H      -4.392415      2.914793      2.199291
  H      -4.604846      5.630941      3.638887
  H      -5.279028      5.216120      2.060095
  H      -7.030914      5.146046      3.820654
  H      -6.083280      3.966666      4.763872
  H     -10.578559      3.302967      5.258372
  H     -11.308514     -0.295194      2.400783
  H      -9.794925     -1.477739      0.765024
  H      -7.414711     -0.735382      0.562567
  H      -2.157897     -1.950860      4.116724
  H      -3.759495     -1.417856      3.562538
  H      -1.029018     -0.421659      2.543273
  H      -2.536057      0.488072      2.309321
  H      -3.566192     -1.547866      1.218241
  H      -1.932816     -2.300101      1.198061
  H      -5.760262      1.753713      0.274629
  H      -3.654718      3.712372     -3.376043
  H      -1.470219      3.204004     -4.543042
  H      -0.049124      1.336623     -3.692289
  H      -7.018213      1.037621      5.455843
  H      -7.222746      2.042754      6.901464
  H      -6.065882     -0.719500      7.350157
  H      -7.234376      0.164496      8.343635
  H      -8.970029     -0.287217      6.446437
  H      -8.415796     -1.716245      7.353412
  H     -11.480920     -3.092745      4.456672
  H      -8.923935     -4.756883      0.963663
  H      -6.473603     -4.511776      0.387482
  H      -5.009342     -3.165039      1.889289
  N      -5.219414      0.883680      3.575175
  H      -5.897823      0.739891      2.792648
97
Coordinates from ORCA-job orca E -6477.643910883830
  N      -3.473447      3.056301      4.069525
  Mo     -4.129300      1.354216      4.811626
  N      -5.258895      1.536564      6.409598
  C      -4.686122      1.846250      7.720876
  C      -3.418483      2.662058      7.542472
  N      -2.613757      2.074341      6.446084
  C      -1.743420      3.074517      5.785557
  C      -2.587687      3.922207      4.850297
  C      -1.871773      0.861572      6.869781
  C      -1.594468     -0.003528      5.652015
  N      -2.802722     -0.093361      4.835046
  H      -1.924312      4.484497      4.171048
  H      -3.169003      4.674760      5.414668
  H      -0.995562      2.526591      5.196791
  H      -1.211424      3.690096      6.530864
  H      -1.290021     -1.011674      5.981892
  H      -0.752321      0.401987      5.059794
  H      -2.515259      0.306890      7.566343
  H      -0.942998      1.132494      7.399679
  H      -5.412666      2.426241      8.316165
  H      -4.488531      0.917212      8.286543
  H      -3.688732      3.683521      7.242786
  H      -2.832284      2.722389      8.475188
  C      -3.928358      3.662067      2.812041
  C      -4.963750      4.782288      2.988084
  C      -6.242337      4.351433      3.676840
  O      -6.806277      3.259684      2.902507
  C      -7.977263      2.758822      3.300003
  N      -8.696825      3.356504      4.230517
  C      -9.918587      2.820227      4.500639
  N     -10.496918      1.788821      3.919271
  C      -9.743701      1.142492      2.976117
  C     -10.258925      0.019667      2.283975
  C      -9.447764     -0.633219      1.380665
  C      -8.112647     -0.201572      1.209895
  N      -7.600708      0.858697      1.822820
  C      -8.420107      1.551180      2.656715
  C      -2.742293     -1.095922      3.760801
  C      -2.123171     -0.522720      2.477377
  C      -2.463091     -1.352394      1.247644
  O      -2.098843     -0.634145      0.040800
  C      -2.941175      0.320268     -0.374128
  N      -4.096730      0.522357      0.235155
  C      -4.889989      1.519289     -0.245621
  N      -4.643749      2.329936     -1.253811
  C      -3.451843      2.124321     -1.899626
  C      -3.089895      2.932302     -3.003309
  C      -1.884809      2.696781     -3.629364
  C      -1.047466      1.661091     -3.151242
  N      -1.346417      0.882926     -2.120167
  C      -2.532194      1.110822     -1.505058
  C      -6.685394      1.205373      6.463926
  C      -7.000161     -0.057852      7.291395
  C      -8.120878     -0.864859      6.668496
  O      -7.560377     -1.438684      5.454967
  C      -8.372107     -2.162659      4.682537
  N      -9.651211     -2.288829      4.980031
  C     -10.411903     -3.034518      4.134499
  N     -10.026355     -3.668418      3.045845
  C      -8.697729     -3.552413      2.735102
  C      -8.178827     -4.190100      1.583572
  C      -6.840947     -4.039098      1.288874
  C      -6.031072     -3.256578      2.143845
  N      -6.474390     -2.640823      3.231684
  C      -7.790824     -2.788468      3.523746
  H      -3.051362      4.074176      2.281789
  H      -4.349207      2.873422      2.180045
  H      -4.540306      5.616851      3.568983
  H      -5.197570      5.181949      1.988982
  H      -6.969344      5.172323      3.734992
  H      -6.058601      3.980555      4.698266
  H     -10.485315      3.328338      5.286606
  H     -11.280026     -0.303726      2.489828
  H      -9.809216     -1.498450      0.824864
  H      -7.435374     -0.758877      0.557022
  H      -2.171324     -1.969498      4.119044
  H      -3.768262     -1.432329      3.554722
  H      -1.032341     -0.413436      2.569342
  H      -2.548336      0.480538      2.326770
  H      -3.538943     -1.573785      1.220400
  H      -1.888206     -2.285246      1.193036
  H      -5.837331      1.651562      0.288026
  H      -3.776237      3.715315     -3.329151
  H      -1.567849      3.293783     -4.485537
  H      -0.089086      1.467929     -3.642296
  H      -7.029824      1.054585      5.436140
  H      -7.237371      2.071432      6.872031
  H      -6.105173     -0.697468      7.344404
  H      -7.279368      0.198081      8.323673
  H      -8.995389     -0.249585      6.407362
  H      -8.460265     -1.681547      7.321298
  H     -11.469447     -3.108987      4.404830
  H      -8.852586     -4.781471      0.961974
  H      -6.398674     -4.513873      0.412050
  H      -4.967487     -3.137367      1.918385
  N      -5.219526      0.875486      3.564434
  H      -5.893287      0.729857      2.779529
97
Coordinates from ORCA-job orca E -6477.644004787450
  N      -3.483675      3.051250      4.058502
  Mo     -4.145653      1.351042      4.800644
  N      -5.272961      1.532435      6.400875
  C      -4.707117      1.854900      7.710971
  C      -3.436198      2.665160      7.531041
  N      -2.632428      2.073346      6.436425
  C      -1.756705      3.070137      5.777413
  C      -2.596220      3.916974      4.836774
  C      -1.897699      0.857089      6.863655
  C      -1.614293     -0.007343      5.646645
  N      -2.815313     -0.092976      4.818961
  H      -1.929686      4.473985      4.156227
  H      -3.176290      4.673324      5.397325
  H      -1.007584      2.519176      5.193180
  H      -1.227531      3.686135      6.524164
  H      -1.313963     -1.016753      5.976156
  H      -0.766590      0.398354      5.062418
  H      -2.548033      0.303783      7.554833
  H      -0.971328      1.123984      7.399653
  H      -5.434763      2.445054      8.294934
  H      -4.516369      0.931698      8.288650
  H      -3.703101      3.686960      7.229117
  H      -2.849749      2.725120      8.463518
  C      -3.936241      3.650597      2.796985
  C      -4.963660      4.779431      2.965276
  C      -6.236001      4.364327      3.675573
  O      -6.813546      3.260540      2.927724
  C      -7.985588      2.776415      3.342738
  N      -8.689958      3.390597      4.274162
  C      -9.910594      2.864924      4.567501
  N     -10.502486      1.829385      4.007059
  C      -9.767698      1.169600      3.058750
  C     -10.300541      0.044826      2.382662
  C      -9.508533     -0.617698      1.468797
  C      -8.174301     -0.194712      1.273102
  N      -7.646735      0.866058      1.871314
  C      -8.447137      1.568026      2.715217
  C      -2.741085     -1.087991      3.739349
  C      -2.100736     -0.506921      2.469012
  C      -2.408249     -1.336922      1.230991
  O      -2.036700     -0.609669      0.031978
  C      -2.890446      0.326176     -0.400735
  N      -4.061082      0.507720      0.185798
  C      -4.863366      1.489138     -0.311571
  N      -4.612501      2.302357     -1.316985
  C      -3.404702      2.117413     -1.939631
  C      -3.036701      2.929911     -3.037828
  C      -1.815108      2.716584     -3.639507
  C      -0.967935      1.698044     -3.142231
  N      -1.272723      0.916264     -2.115849
  C      -2.474575      1.122465     -1.525061
  C      -6.697496      1.189837      6.454494
  C      -7.003203     -0.075115      7.281287
  C      -8.128372     -0.878745      6.661606
  O      -7.573723     -1.449796      5.444193
  C      -8.384539     -2.179650      4.677236
  N      -9.661236     -2.315280      4.980832
  C     -10.417608     -3.072892      4.141780
  N     -10.029359     -3.712084      3.057484
  C      -8.703046     -3.585931      2.741002
  C      -8.181881     -4.227493      1.592733
  C      -6.848192     -4.058827      1.288168
  C      -6.045120     -3.255976      2.130571
  N      -6.489969     -2.640469      3.217665
  C      -7.802314     -2.805092      3.519014
  H      -3.056970      4.051046      2.261510
  H      -4.365899      2.860762      2.172578
  H      -4.531966      5.624098      3.524963
  H      -5.206182      5.161330      1.961251
  H      -6.959265      5.188784      3.729393
  H      -6.043836      4.008468      4.700834
  H     -10.463543      3.386177      5.354600
  H     -11.320121     -0.270806      2.606867
  H      -9.885357     -1.482300      0.922060
  H      -7.510990     -0.758924      0.611647
  H      -2.179063     -1.965416      4.101598
  H      -3.764204     -1.420346      3.512089
  H      -1.012546     -0.390580      2.579112
  H      -2.532364      0.493225      2.316380
  H      -3.478901     -1.578574      1.184931
  H      -1.815579     -2.258863      1.181699
  H      -5.821807      1.609245      0.205146
  H      -3.731233      3.698841     -3.379295
  H      -1.492667      3.317679     -4.490622
  H       0.003719      1.522208     -3.613155
  H      -7.039999      1.035296      5.426789
  H      -7.256800      2.051373      6.861700
  H      -6.107376     -0.714522      7.323293
  H      -7.274667      0.176460      8.316505
  H      -9.002233     -0.260135      6.405238
  H      -8.467591     -1.696689      7.312789
  H     -11.473876     -3.153390      4.413956
  H      -8.850361     -4.834911      0.981477
  H      -6.404631     -4.534898      0.412814
  H      -4.986341     -3.117604      1.894028
  N      -5.232990      0.872873      3.550754
  H      -5.909951      0.728642      2.766873
97
Coordinates from ORCA-job orca E -6477.644106649176
  N      -3.486319      3.056942      4.055254
  Mo     -4.140313      1.357107      4.803026
  N      -5.277545      1.530140      6.397228
  C      -4.721250      1.866806      7.708261
  C      -3.457762      2.689960      7.529508
  N      -2.642397      2.098518      6.443262
  C      -1.769744      3.097476      5.784151
  C      -2.608747      3.933236      4.833185
  C      -1.902463      0.890393      6.881975
  C      -1.604206      0.022082      5.672095
  N      -2.798598     -0.075829      4.836080
  H      -1.941617      4.489919      4.152914
  H      -3.196887      4.689797      5.384790
  H      -1.012648      2.549123      5.207893
  H      -1.249823      3.721875      6.530594
  H      -1.300090     -0.983525      6.010033
  H      -0.754995      0.429076      5.091016
  H      -2.554785      0.336963      7.571175
  H      -0.982159      1.166253      7.424130
  H      -5.458932      2.452340      8.284425
  H      -4.524165      0.949661      8.293200
  H      -3.733074      3.707120      7.219923
  H      -2.876986      2.761967      8.464797
  C      -3.934497      3.648566      2.789361
  C      -4.964154      4.776744      2.951539
  C      -6.234221      4.367844      3.669267
  O      -6.817838      3.263451      2.926628
  C      -7.985880      2.779314      3.352856
  N      -8.673177      3.385725      4.301988
  C      -9.890285      2.860207      4.610148
  N     -10.493177      1.830221      4.050854
  C      -9.775826      1.178710      3.083772
  C     -10.321426      0.059823      2.408249
  C      -9.547155     -0.595025      1.474243
  C      -8.216918     -0.169277      1.256163
  N      -7.676707      0.883716      1.855965
  C      -8.460730      1.578019      2.721462
  C      -2.708783     -1.076225      3.762204
  C      -2.064143     -0.502627      2.491235
  C      -2.360237     -1.348763      1.260595
  O      -1.998349     -0.630917      0.053069
  C      -2.857143      0.301214     -0.377512
  N      -4.017847      0.490244      0.225684
  C      -4.825959      1.468893     -0.267810
  N      -4.590460      2.271958     -1.284931
  C      -3.392965      2.079481     -1.924690
  C      -3.041016      2.880690     -3.036630
  C      -1.829109      2.659882     -3.654853
  C      -0.974903      1.645690     -3.160721
  N      -1.264404      0.874236     -2.121897
  C      -2.457134      1.087172     -1.514881
  C      -6.696191      1.164062      6.447968
  C      -6.980229     -0.109490      7.270183
  C      -8.104019     -0.923586      6.660801
  O      -7.563604     -1.475774      5.428095
  C      -8.380295     -2.205748      4.667312
  N      -9.645325     -2.372357      5.002536
  C     -10.411148     -3.126108      4.168394
  N     -10.043498     -3.728163      3.055861
  C      -8.729165     -3.569034      2.704910
  C      -8.230607     -4.170247      1.525058
  C      -6.907664     -3.975828      1.190721
  C      -6.092783     -3.186155      2.034295
  N      -6.517094     -2.604825      3.148318
  C      -7.818680     -2.795661      3.479819
  H      -3.054479      4.048266      2.254568
  H      -4.360250      2.854315      2.167993
  H      -4.531642      5.625710      3.504097
  H      -5.210440      5.151326      1.945576
  H      -6.954906      5.194485      3.722858
  H      -6.037997      4.016854      4.695268
  H     -10.429477      3.374847      5.411142
  H     -11.336146     -0.258705      2.650327
  H      -9.933022     -1.456724      0.929578
  H      -7.566075     -0.726015      0.576404
  H      -2.141396     -1.946362      4.134474
  H      -3.727560     -1.418708      3.532188
  H      -0.977595     -0.377506      2.609673
  H      -2.499395      0.493393      2.323278
  H      -3.428594     -1.601659      1.216824
  H      -1.758427     -2.265229      1.222204
  H      -5.776334      1.592543      0.262874
  H      -3.739924      3.647289     -3.374555
  H      -1.519334      3.252428     -4.516763
  H      -0.010865      1.464355     -3.645221
  H      -7.036896      1.007803      5.419446
  H      -7.268301      2.015624      6.859004
  H      -6.076814     -0.738807      7.298887
  H      -7.242038      0.133410      8.310162
  H      -8.990569     -0.315220      6.424795
  H      -8.420740     -1.751941      7.310192
  H     -11.457563     -3.235202      4.469201
  H      -8.907879     -4.768881      0.914192
  H      -6.481133     -4.421585      0.291117
  H      -5.041546     -3.029310      1.775402
  N      -5.217437      0.863695      3.549915
  H      -5.888806      0.708814      2.764901
97
Coordinates from ORCA-job orca E -6477.644157701591
  N      -3.485165      3.052130      4.046495
  Mo     -4.155667      1.361159      4.798641
  N      -5.302706      1.537208      6.385119
  C      -4.757590      1.885726      7.697525
  C      -3.490801      2.704732      7.522019
  N      -2.668456      2.103455      6.446247
  C      -1.784352      3.094359      5.790895
  C      -2.609101      3.928702      4.826361
  C      -1.939117      0.893349      6.897440
  C      -1.631731      0.020350      5.693817
  N      -2.817721     -0.074344      4.845614
  H      -1.932434      4.476467      4.148368
  H      -3.197928      4.692732      5.366710
  H      -1.023122      2.539659      5.226374
  H      -1.269691      3.720913      6.539289
  H      -1.336689     -0.985759      6.038440
  H      -0.774472      0.421240      5.120388
  H      -2.602321      0.346849      7.581721
  H      -1.023508      1.166700      7.448928
  H      -5.499603      2.478566      8.260708
  H      -4.568236      0.973930      8.293138
  H      -3.760283      3.720671      7.203692
  H      -2.917092      2.781430      8.461349
  C      -3.916013      3.640091      2.772693
  C      -4.930729      4.783237      2.922469
  C      -6.202660      4.397346      3.648070
  O      -6.800870      3.295262      2.913746
  C      -7.957622      2.808839      3.366610
  N      -8.614863      3.406922      4.342020
  C      -9.821166      2.877851      4.684752
  N     -10.440523      1.851266      4.137184
  C      -9.754202      1.209267      3.141392
  C     -10.321266      0.096104      2.474396
  C      -9.578590     -0.548934      1.508819
  C      -8.256237     -0.119590      1.250680
  N      -7.695742      0.926968      1.842931
  C      -8.451780      1.612714      2.739724
  C      -2.721500     -1.075822      3.773372
  C      -2.067384     -0.504329      2.507184
  C      -2.351709     -1.354866      1.276671
  O      -1.994357     -0.635917      0.068127
  C      -2.862343      0.286398     -0.365738
  N      -4.025371      0.464802      0.236299
  C      -4.844305      1.432305     -0.261751
  N      -4.617895      2.233140     -1.282526
  C      -3.418685      2.050796     -1.921946
  C      -3.076126      2.849718     -3.038558
  C      -1.862283      2.638682     -3.656298
  C      -0.996472      1.636738     -3.157370
  N      -1.276756      0.867597     -2.114126
  C      -2.471508      1.070659     -1.507489
  C      -6.716479      1.151804      6.429396
  C      -6.988867     -0.121702      7.254781
  C      -8.101263     -0.950348      6.643644
  O      -7.549625     -1.496937      5.413441
  C      -8.356166     -2.233676      4.648176
  N      -9.619823     -2.415864      4.980303
  C     -10.377680     -3.169290      4.138398
  N     -10.003275     -3.756337      3.019979
  C      -8.689659     -3.582148      2.672804
  C      -8.184013     -4.167285      1.487870
  C      -6.862037     -3.958824      1.158017
  C      -6.055060     -3.171725      2.011610
  N      -6.486070     -2.605223      3.130711
  C      -7.786693     -2.809262      3.457323
  H      -3.027465      4.023748      2.240340
  H      -4.348739      2.847250      2.154459
  H      -4.487158      5.633941      3.463651
  H      -5.175507      5.148379      1.912633
  H      -6.912794      5.233486      3.698187
  H      -6.007323      4.052252      4.675942
  H     -10.335153      3.385236      5.506769
  H     -11.326894     -0.225934      2.748134
  H      -9.981498     -1.406121      0.969413
  H      -7.628546     -0.668238      0.543215
  H      -2.158020     -1.946604      4.150594
  H      -3.739129     -1.416747      3.536763
  H      -0.982334     -0.375745      2.636315
  H      -2.502123      0.490341      2.330718
  H      -3.417366     -1.618791      1.230037
  H      -1.740897     -2.265469      1.241643
  H      -5.796960      1.546347      0.267604
  H      -3.783561      3.606975     -3.379914
  H      -1.559616      3.230061     -4.521630
  H      -0.030814      1.463719     -3.641791
  H      -7.048355      0.986742      5.399501
  H      -7.302233      1.997471      6.833747
  H      -6.078539     -0.740725      7.289695
  H      -7.256740      0.121539      8.293389
  H      -8.993904     -0.352667      6.403227
  H      -8.409747     -1.781249      7.293492
  H     -11.422892     -3.294214      4.438590
  H      -8.855349     -4.764678      0.869048
  H      -6.430310     -4.391161      0.254277
  H      -5.004554     -3.004002      1.756683
  N      -5.225609      0.866159      3.539280
  H      -5.890243      0.708800      2.753458
97
Coordinates from ORCA-job orca E -6477.644201261020
  N      -3.484854      3.013911      4.023688
  Mo     -4.173114      1.341225      4.800025
  N      -5.317960      1.536747      6.386749
  C      -4.780157      1.914953      7.692958
  C      -3.508734      2.723622      7.505009
  N      -2.688918      2.100223      6.440033
  C      -1.793285      3.074593      5.775526
  C      -2.606225      3.898274      4.791692
  C      -1.974736      0.888142      6.911284
  C      -1.661009     -0.000572      5.720908
  N      -2.836695     -0.094323      4.858162
  H      -1.920863      4.426583      4.107007
  H      -3.192149      4.677122      5.313566
  H      -1.032347      2.506151      5.224621
  H      -1.280140      3.709316      6.517861
  H      -1.377861     -1.005305      6.079256
  H      -0.793619      0.386998      5.153525
  H      -2.650926      0.353951      7.592525
  H      -1.063300      1.158083      7.471223
  H      -5.523056      2.525493      8.235834
  H      -4.599966      1.017430      8.312708
  H      -3.772640      3.735617      7.169569
  H      -2.934813      2.812394      8.443043
  C      -3.888325      3.570501      2.726155
  C      -4.886807      4.733606      2.822977
  C      -6.172163      4.392104      3.545908
  O      -6.783658      3.281291      2.834829
  C      -7.930715      2.803975      3.320502
  N      -8.558711      3.418090      4.305833
  C      -9.753444      2.896059      4.694396
  N     -10.387917      1.859636      4.184647
  C      -9.735259      1.204727      3.174828
  C     -10.326593      0.084234      2.542797
  C      -9.622035     -0.570330      1.555814
  C      -8.310982     -0.143159      1.242156
  N      -7.727506      0.909572      1.801155
  C      -8.448196      1.603535      2.720778
  C      -2.721383     -1.085212      3.779678
  C      -2.050242     -0.494981      2.530988
  C      -2.295145     -1.340175      1.288694
  O      -1.955055     -0.594898      0.091347
  C      -2.843347      0.310612     -0.337569
  N      -4.013770      0.458852      0.259043
  C      -4.851670      1.411432     -0.237577
  N      -4.637096      2.224250     -1.251387
  C      -3.430831      2.072723     -1.885276
  C      -3.100092      2.886286     -2.994827
  C      -1.878498      2.706361     -3.607099
  C      -0.993345      1.720848     -3.109448
  N      -1.262446      0.938979     -2.072916
  C      -2.464605      1.111454     -1.471830
  C      -6.727462      1.136408      6.436763
  C      -6.982462     -0.137049      7.266889
  C      -8.096515     -0.970603      6.666057
  O      -7.554603     -1.499938      5.424095
  C      -8.359390     -2.240803      4.661991
  N      -9.616084     -2.444834      5.006867
  C     -10.372505     -3.198026      4.163432
  N     -10.003186     -3.764580      3.032844
  C      -8.696417     -3.566746      2.672093
  C      -8.196985     -4.125942      1.471866
  C      -6.882910     -3.890673      1.128615
  C      -6.077511     -3.104344      1.984333
  N      -6.502762     -2.562770      3.117695
  C      -7.796063     -2.791756      3.456816
  H      -2.986123      3.921736      2.194324
  H      -4.326773      2.766227      2.127183
  H      -4.436452      5.598738      3.334860
  H      -5.116280      5.062208      1.797137
  H      -6.868350      5.241453      3.563705
  H      -5.995530      4.073934      4.585584
  H     -10.242350      3.417460      5.522888
  H     -11.321145     -0.234369      2.857762
  H     -10.046377     -1.431721      1.040193
  H      -7.711848     -0.699336      0.515851
  H      -2.161555     -1.958872      4.155391
  H      -3.734466     -1.425223      3.521840
  H      -0.970380     -0.350106      2.683274
  H      -2.498480      0.493383      2.354366
  H      -3.349616     -1.643222      1.231465
  H      -1.651843     -2.227630      1.246465
  H      -5.808428      1.505970      0.288656
  H      -3.822419      3.629549     -3.335636
  H      -1.584461      3.309663     -4.467067
  H      -0.021110      1.572646     -3.588762
  H      -7.059291      0.960520      5.409158
  H      -7.322772      1.976572      6.837630
  H      -6.068179     -0.751190      7.288666
  H      -7.239378      0.104989      8.308295
  H      -8.996726     -0.377771      6.441381
  H      -8.390844     -1.808896      7.312718
  H     -11.410768     -3.345917      4.475643
  H      -8.866535     -4.725515      0.853301
  H      -6.455971     -4.302042      0.213008
  H      -5.033473     -2.915537      1.718655
  N      -5.243071      0.831664      3.545744
  H      -5.910772      0.662049      2.769140
97
Coordinates from ORCA-job orca E -6477.644268550283
  N      -3.484201      3.018680      4.031712
  Mo     -4.170250      1.343154      4.804306
  N      -5.321636      1.531181      6.387547
  C      -4.790218      1.910786      7.695899
  C      -3.522340      2.726008      7.513198
  N      -2.696030      2.106681      6.450916
  C      -1.800750      3.084560      5.791063
  C      -2.612628      3.905953      4.804723
  C      -1.979956      0.896479      6.923899
  C      -1.655607      0.011785      5.733629
  N      -2.826248     -0.085720      4.864572
  H      -1.926577      4.438101      4.123727
  H      -3.204612      4.681392      5.324875
  H      -1.035842      2.518825      5.242886
  H      -1.293014      3.720314      6.536198
  H      -1.369610     -0.992282      6.091643
  H      -0.787007      0.404452      5.171613
  H      -2.658565      0.358218      7.599546
  H      -1.073168      1.168411      7.490383
  H      -5.538000      2.516452      8.237514
  H      -4.606695      1.013138      8.314424
  H      -3.789546      3.736870      7.176981
  H      -2.952151      2.816500      8.453334
  C      -3.880407      3.573691      2.731371
  C      -4.875010      4.740772      2.820873
  C      -6.160251      4.408228      3.548218
  O      -6.771996      3.287900      2.852835
  C      -7.927281      2.826143      3.334083
  N      -8.557642      3.455416      4.308325
  C      -9.759116      2.946723      4.694027
  N     -10.398247      1.910200      4.190281
  C      -9.744821      1.241681      3.189857
  C     -10.342465      0.121923      2.562561
  C      -9.638749     -0.545007      1.583167
  C      -8.323402     -0.129832      1.271994
  N      -7.733426      0.921217      1.827472
  C      -8.451730      1.625865      2.740363
  C      -2.700806     -1.074968      3.785884
  C      -2.025893     -0.481816      2.540572
  C      -2.244262     -1.339612      1.301964
  O      -1.911926     -0.595800      0.102235
  C      -2.822746      0.279278     -0.340754
  N      -4.002810      0.392916      0.243994
  C      -4.865716      1.315724     -0.265430
  N      -4.667118      2.129733     -1.281694
  C      -3.450211      2.013972     -1.903072
  C      -3.134603      2.832264     -3.013502
  C      -1.901686      2.688829     -3.612645
  C      -0.990392      1.734749     -3.101050
  N      -1.244788      0.949642     -2.063257
  C      -2.457955      1.086254     -1.475177
  C      -6.727906      1.119109      6.433804
  C      -6.971529     -0.160260      7.258441
  C      -8.084541     -0.996866      6.659403
  O      -7.549998     -1.513910      5.408862
  C      -8.356430     -2.255149      4.648809
  N      -9.605276     -2.480002      5.009274
  C     -10.362291     -3.238086      4.170753
  N     -10.001014     -3.789376      3.030076
  C      -8.702678     -3.569073      2.652455
  C      -8.213310     -4.108689      1.439193
  C      -6.908047     -3.850751      1.078960
  C      -6.101410     -3.061184      1.930610
  N      -6.517613     -2.536939      3.075444
  C      -7.802376     -2.788039      3.431191
  H      -2.975142      3.921533      2.202532
  H      -4.318929      2.769345      2.132700
  H      -4.421118      5.607996      3.326126
  H      -5.104026      5.062532      1.792748
  H      -6.857401      5.256961      3.555754
  H      -5.982472      4.103853      4.591654
  H     -10.249676      3.480538      5.513602
  H     -11.341487     -0.185730      2.874253
  H     -10.067719     -1.406394      1.071223
  H      -7.727114     -0.693008      0.548738
  H      -2.138411     -1.945789      4.164347
  H      -3.710622     -1.420407      3.522397
  H      -0.950018     -0.319745      2.702997
  H      -2.487298      0.498564      2.353456
  H      -3.291241     -1.666467      1.239364
  H      -1.581587     -2.213182      1.270037
  H      -5.830133      1.382673      0.251155
  H      -3.876963      3.550196     -3.365403
  H      -1.618555      3.296994     -4.472855
  H      -0.009100      1.615441     -3.569883
  H      -7.058295      0.944808      5.405414
  H      -7.330232      1.952088      6.839109
  H      -6.053292     -0.768708      7.272567
  H      -7.224604      0.074598      8.302418
  H      -8.990463     -0.408572      6.446316
  H      -8.368401     -1.841630      7.302341
  H     -11.394790     -3.400617      4.494496
  H      -8.883946     -4.710763      0.824264
  H      -6.489023     -4.246138      0.152711
  H      -5.064171     -2.854872      1.651493
  N      -5.233633      0.829727      3.545698
  H      -5.899446      0.658125      2.767412
97
Coordinates from ORCA-job orca E -6477.644343754313
  N      -3.493256      3.024353      4.021331
  Mo     -4.177484      1.349241      4.795238
  N      -5.342503      1.531654      6.369777
  C      -4.823657      1.920669      7.680682
  C      -3.561950      2.746265      7.503690
  N      -2.723122      2.127639      6.451136
  C      -1.826538      3.107254      5.795433
  C      -2.633733      3.920009      4.798701
  C      -2.004908      0.923485      6.935090
  C      -1.662688      0.037058      5.751547
  N      -2.823407     -0.069873      4.870457
  H      -1.944838      4.453914      4.122008
  H      -3.235564      4.693492      5.310255
  H      -1.054006      2.543290      5.256225
  H      -1.328617      3.748545      6.542442
  H      -1.375419     -0.964078      6.116813
  H      -0.790254      0.431501      5.196883
  H      -2.687728      0.382789      7.604516
  H      -1.106463      1.202219      7.511361
  H      -5.580827      2.520601      8.215535
  H      -4.636026      1.026483      8.302881
  H      -3.834959      3.752785      7.159355
  H      -2.999679      2.846556      8.447570
  C      -3.878208      3.570676      2.714599
  C      -4.864780      4.745398      2.792563
  C      -6.143023      4.429606      3.540402
  O      -6.768161      3.301009      2.871007
  C      -7.906264      2.833866      3.387212
  N      -8.505339      3.453232      4.387413
  C      -9.693021      2.938904      4.807566
  N     -10.349213      1.908546      4.312488
  C      -9.729899      1.253577      3.281791
  C     -10.351865      0.146755      2.654728
  C      -9.682404     -0.504964      1.641195
  C      -8.376107     -0.088502      1.295896
  N      -7.764385      0.949914      1.850950
  C      -8.450670      1.641016      2.797492
  C      -2.678598     -1.062637      3.796811
  C      -1.993367     -0.472088      2.556000
  C      -2.172673     -1.350447      1.325156
  O      -1.852187     -0.611590      0.119781
  C      -2.780950      0.240072     -0.331128
  N      -3.961398      0.336137      0.255898
  C      -4.842397      1.239285     -0.258302
  N      -4.660961      2.049088     -1.281100
  C      -3.443273      1.952099     -1.904020
  C      -3.144930      2.768560     -3.020597
  C      -1.910190      2.644732     -3.620349
  C      -0.979908      1.712202     -3.103229
  N      -1.217685      0.929736     -2.059549
  C      -2.432656      1.046763     -1.470992
  C      -6.743661      1.102340      6.411042
  C      -6.972391     -0.183031      7.230983
  C      -8.079788     -1.027136      6.632350
  O      -7.550448     -1.528304      5.373156
  C      -8.356159     -2.271793      4.614276
  N      -9.596251     -2.520669      4.989309
  C     -10.353039     -3.281343      4.153178
  N      -9.999710     -3.812776      3.000699
  C      -8.711121     -3.566037      2.606838
  C      -8.232686     -4.079134      1.378010
  C      -6.938986     -3.791469      0.999350
  C      -6.132324     -2.999450      1.848600
  N      -6.537931     -2.500791      3.008647
  C      -7.811778     -2.780376      3.382075
  H      -2.967986      3.908807      2.187930
  H      -4.319238      2.764120      2.120576
  H      -4.400289      5.616384      3.281355
  H      -5.100874      5.053539      1.761926
  H      -6.837604      5.280514      3.543750
  H      -5.951983      4.142875      4.586234
  H     -10.156785      3.463754      5.648274
  H     -11.342312     -0.161799      2.991756
  H     -10.130750     -1.355519      1.127399
  H      -7.805827     -0.639665      0.542986
  H      -2.112396     -1.926405      4.185711
  H      -3.682418     -1.418466      3.524329
  H      -0.924261     -0.286444      2.736661
  H      -2.469774      0.496611      2.347203
  H      -3.208839     -1.708285      1.256415
  H      -1.484941     -2.204854      1.310218
  H      -5.805659      1.294589      0.261853
  H      -3.901498      3.469545     -3.376301
  H      -1.640050      3.252147     -4.485238
  H       0.002832      1.608459     -3.572677
  H      -7.070764      0.926806      5.381638
  H      -7.356465      1.926251      6.819026
  H      -6.047724     -0.781794      7.239666
  H      -7.224190      0.044708      8.276812
  H      -8.994258     -0.447993      6.431545
  H      -8.348553     -1.880391      7.270621
  H     -11.378782     -3.461891      4.488514
  H      -8.903530     -4.682881      0.765174
  H      -6.529300     -4.163592      0.059407
  H      -5.104760     -2.768720      1.554101
  N      -5.228176      0.822742      3.530602
  H      -5.888262      0.640777      2.749957
97
Coordinates from ORCA-job orca E -6477.644449994406
  N      -3.511197      3.026818      4.023074
  Mo     -4.191322      1.353210      4.803362
  N      -5.356431      1.530422      6.378404
  C      -4.840186      1.928690      7.687593
  C      -3.584421      2.762049      7.506203
  N      -2.742021      2.142954      6.456570
  C      -1.847941      3.123745      5.799061
  C      -2.656819      3.929484      4.798367
  C      -2.019863      0.943209      6.945583
  C      -1.671735      0.054315      5.765929
  N      -2.829901     -0.059001      4.882216
  H      -1.969382      4.464097      4.120813
  H      -3.263497      4.701846      5.305831
  H      -1.072300      2.560916      5.263203
  H      -1.353695      3.769467      6.544696
  H      -1.382882     -0.944709      6.135729
  H      -0.798969      0.448969      5.212035
  H      -2.702135      0.401822      7.614956
  H      -1.124243      1.227336      7.523586
  H      -5.601584      2.524870      8.220585
  H      -4.645459      1.038108      8.312799
  H      -3.863926      3.764761      7.155999
  H      -3.022630      2.870997      8.449404
  C      -3.887769      3.562686      2.709674
  C      -4.866876      4.744959      2.772856
  C      -6.143516      4.445921      3.530041
  O      -6.776698      3.313897      2.875219
  C      -7.903736      2.843115      3.411041
  N      -8.480729      3.453249      4.429791
  C      -9.658183      2.933825      4.872051
  N     -10.325210      1.908015      4.381791
  C      -9.730462      1.265331      3.328972
  C     -10.369409      0.168406      2.701529
  C      -9.726419     -0.468335      1.661624
  C      -8.428629     -0.047718      1.290316
  N      -7.800519      0.979882      1.846889
  C      -8.462226      1.657378      2.820164
  C      -2.677565     -1.054975      3.812494
  C      -1.986341     -0.468338      2.573566
  C      -2.137656     -1.363086      1.350423
  O      -1.823732     -0.631022      0.138835
  C      -2.761817      0.203468     -0.325501
  N      -3.946821      0.289922      0.254140
  C      -4.836792      1.175779     -0.274919
  N      -4.660673      1.976008     -1.305949
  C      -3.438762      1.888162     -1.921716
  C      -3.145559      2.695609     -3.046153
  C      -1.906113      2.581420     -3.638059
  C      -0.966289      1.667344     -3.105451
  N      -1.199095      0.893790     -2.054061
  C      -2.418517      1.001453     -1.473015
  C      -6.749582      1.076558      6.424537
  C      -6.949267     -0.219295      7.235555
  C      -8.048916     -1.075541      6.640266
  O      -7.527353     -1.547148      5.366498
  C      -8.331679     -2.285005      4.600569
  N      -9.563392     -2.560719      4.984291
  C     -10.320384     -3.309985      4.138109
  N      -9.974236     -3.807029      2.968107
  C      -8.695094     -3.530101      2.563873
  C      -8.226552     -4.001013      1.314450
  C      -6.943940     -3.680166      0.924760
  C      -6.137780     -2.898411      1.783915
  N      -6.533618     -2.440815      2.964113
  C      -7.796853     -2.752229      3.348117
  H      -2.973090      3.890036      2.183763
  H      -4.331535      2.752897      2.121972
  H      -4.394797      5.619095      3.248530
  H      -5.104389      5.040239      1.738933
  H      -6.834475      5.299926      3.526258
  H      -5.948437      4.171680      4.578399
  H     -10.102000      3.449031      5.729308
  H     -11.352245     -0.143021      3.057696
  H     -10.188856     -1.309813      1.145382
  H      -7.878981     -0.587204      0.513967
  H      -2.110658     -1.915449      4.207736
  H      -3.678902     -1.414648      3.536075
  H      -0.922521     -0.265190      2.766120
  H      -2.473469      0.491009      2.347900
  H      -3.165034     -1.744675      1.277956
  H      -1.431535     -2.202386      1.349977
  H      -5.803536      1.225593      0.239307
  H      -3.909620      3.382176     -3.413727
  H      -1.639635      3.182340     -4.508591
  H       0.020147      1.571306     -3.568715
  H      -7.079479      0.902174      5.395700
  H      -7.374824      1.885648      6.843013
  H      -6.014706     -0.802529      7.229518
  H      -7.194021     -0.005004      8.285915
  H      -8.976974     -0.511256      6.460932
  H      -8.291889     -1.942954      7.269715
  H     -11.338169     -3.516017      4.482799
  H      -8.896683     -4.598288      0.694578
  H      -6.542845     -4.017251     -0.031952
  H      -5.120333     -2.638710      1.479295
  N      -5.240969      0.816229      3.541499
  H      -5.902069      0.626150      2.765531
97
Coordinates from ORCA-job orca E -6477.644533634520
  N      -3.530701      3.030174      4.026561
  Mo     -4.205768      1.357577      4.812959
  N      -5.370204      1.528311      6.389114
  C      -4.856259      1.935640      7.696470
  C      -3.607016      2.777450      7.510309
  N      -2.761186      2.158645      6.463014
  C      -1.870323      3.141247      5.803701
  C      -2.681620      3.939949      4.799713
  C      -2.034338      0.963546      6.956363
  C      -1.680528      0.072654      5.780242
  N      -2.836489     -0.047240      4.894424
  H      -1.996176      4.475838      4.121210
  H      -3.293304      4.710670      5.303605
  H      -1.091511      2.580154      5.270693
  H      -1.379756      3.791336      6.547976
  H      -1.389676     -0.924225      6.154268
  H      -0.807796      0.467877      5.226804
  H      -2.715480      0.420991      7.625883
  H      -1.141434      1.253327      7.535730
  H      -5.621948      2.527397      8.228188
  H      -4.653655      1.048612      8.324251
  H      -3.893684      3.776222      7.154656
  H      -3.045397      2.895099      8.452563
  C      -3.899110      3.555687      2.706777
  C      -4.870936      4.745120      2.755296
  C      -6.145590      4.462438      3.521772
  O      -6.786077      3.327229      2.880973
  C      -7.901722      2.851733      3.435042
  N      -8.456850      3.450518      4.472547
  C      -9.623634      2.924542      4.935117
  N     -10.300899      1.903930      4.447718
  C      -9.730647      1.276009      3.372504
  C     -10.386181      0.190276      2.742624
  C      -9.769779     -0.428633      1.676106
  C      -8.481002     -0.002431      1.280555
  N      -7.836769      1.012987      1.840612
  C      -8.473777      1.674183      2.840944
  C      -2.676773     -1.046462      3.828653
  C      -1.980013     -0.464143      2.591268
  C      -2.103100     -1.375837      1.377070
  O      -1.796180     -0.652035      0.158369
  C      -2.743651      0.164277     -0.319921
  N      -3.933016      0.241176      0.252499
  C      -4.832052      1.108517     -0.292146
  N      -4.661524      1.897845     -1.332262
  C      -3.435632      1.818994     -1.941085
  C      -3.147895      2.616028     -3.074297
  C      -1.903988      2.511357     -3.658555
  C      -0.954553      1.616986     -3.109760
  N      -1.182080      0.853668     -2.049795
  C      -2.405700      0.952114     -1.476037
  C      -6.754340      1.048535      6.440508
  C      -6.922708     -0.258043      7.241366
  C      -8.013962     -1.126962      6.649439
  O      -7.501285     -1.567007      5.360853
  C      -8.304554     -2.297430      4.586610
  N      -9.527685     -2.600135      4.977306
  C     -10.285397     -3.335529      4.119667
  N      -9.947000     -3.795814      2.932337
  C      -8.677642     -3.488384      2.519609
  C      -8.219740     -3.914473      1.250231
  C      -6.948699     -3.560005      0.851680
  C      -6.142687     -2.790763      1.722173
  N      -6.527929     -2.376914      2.921900
  C      -7.780106     -2.720566      3.314403
  H      -2.980090      3.872491      2.181809
  H      -4.345456      2.742721      2.125285
  H      -4.391314      5.622141      3.217878
  H      -5.110234      5.027647      1.718385
  H      -6.833318      5.319152      3.511180
  H      -5.946128      4.200420      4.572355
  H     -10.047562      3.428078      5.809186
  H     -11.361113     -0.125158      3.116585
  H     -10.246080     -1.259810      1.155821
  H      -7.952158     -0.527934      0.480523
  H      -2.108972     -1.903398      4.230364
  H      -3.675610     -1.410179      3.548641
  H      -0.921947     -0.242812      2.795070
  H      -2.477924      0.485143      2.348153
  H      -3.120984     -1.781528      1.301828
  H      -1.378681     -2.199150      1.391827
  H      -5.802196      1.152934      0.216174
  H      -3.919500      3.287227     -3.454249
  H      -1.641427      3.104720     -4.535424
  H       0.035377      1.528559     -3.567014
  H      -7.087529      0.875688      5.412328
  H      -7.392309      1.841388      6.870533
  H      -5.978074     -0.824421      7.219290
  H      -7.159345     -0.058239      8.296460
  H      -8.955779     -0.579055      6.492880
  H      -8.229414     -2.008722      7.268880
  H     -11.294841     -3.567499      4.472241
  H      -8.889378     -4.503632      0.622157
  H      -6.556916     -3.859937     -0.121116
  H      -5.135932     -2.501596      1.409343
  N      -5.254701      0.809963      3.554289
  H      -5.917182      0.611720      2.783514
97
Coordinates from ORCA-job orca E -6477.644600061791
  N      -3.550325      3.030011      4.029330
  Mo     -4.220466      1.358854      4.822920
  N      -5.379020      1.529554      6.403128
  C      -4.858375      1.936978      7.708018
  C      -3.613221      2.782734      7.514565
  N      -2.770123      2.163780      6.464708
  C      -1.884009      3.147491      5.800143
  C      -2.701503      3.943327      4.799100
  C      -2.037789      0.971195      6.956679
  C      -1.688763      0.078042      5.780776
  N      -2.849366     -0.045029      4.901412
  H      -2.020620      4.481602      4.117988
  H      -3.314478      4.711863      5.304803
  H      -1.106905      2.586800      5.264268
  H      -1.390813      3.798997      6.541460
  H      -1.395382     -0.917696      6.155854
  H      -0.819165      0.472686      5.222100
  H      -2.713805      0.428405      7.631167
  H      -1.142704      1.264541      7.530841
  H      -5.622670      2.524426      8.246271
  H      -4.647351      1.049322      8.332248
  H      -3.904791      3.779320      7.156712
  H      -3.047972      2.904877      8.454064
  C      -3.915854      3.549034      2.706117
  C      -4.882308      4.743711      2.745305
  C      -6.159569      4.472338      3.511734
  O      -6.805161      3.337640      2.876652
  C      -7.912102      2.858712      3.444197
  N      -8.452839      3.453589      4.491468
  C      -9.612409      2.924878      4.968813
  N     -10.295848      1.905536      4.487633
  C      -9.740719      1.281702      3.401990
  C     -10.405176      0.198085      2.777786
  C      -9.804497     -0.415962      1.699624
  C      -8.521906      0.012268      1.286939
  N      -7.868606      1.024576      1.842424
  C      -8.491305      1.682025      2.854227
  C      -2.695753     -1.048941      3.839134
  C      -1.998831     -0.473939      2.598711
  C      -2.113380     -1.395678      1.390931
  O      -1.804185     -0.679926      0.167367
  C      -2.746199      0.137565     -0.320203
  N      -3.938732      0.222871      0.244728
  C      -4.830344      1.091117     -0.310861
  N      -4.650666      1.872075     -1.355477
  C      -3.422224      1.783189     -1.957419
  C      -3.124976      2.570998     -3.094549
  C      -1.878377      2.456821     -3.671242
  C      -0.936085      1.561885     -3.111105
  N      -1.172753      0.806920     -2.047181
  C      -2.398906      0.915047     -1.480601
  C      -6.758907      1.038776      6.462082
  C      -6.908162     -0.276602      7.252743
  C      -7.989031     -1.155677      6.657101
  O      -7.476794     -1.568555      5.359498
  C      -8.272373     -2.298905      4.577062
  N      -9.487410     -2.630859      4.969437
  C     -10.238055     -3.362092      4.101944
  N      -9.898660     -3.794368      2.904237
  C      -8.638898     -3.453730      2.488672
  C      -8.182597     -3.844375      1.207270
  C      -6.923374     -3.453385      0.805214
  C      -6.126511     -2.684539      1.684540
  N      -6.509561     -2.305802      2.896503
  C      -7.750372     -2.684836      3.292355
  H      -2.994366      3.859151      2.181305
  H      -4.364327      2.734130      2.128851
  H      -4.398080      5.620177      3.204067
  H      -5.118126      5.021093      1.706423
  H      -6.843731      5.331942      3.494434
  H      -5.961442      4.217193      4.564373
  H     -10.022673      3.423575      5.852097
  H     -11.374688     -0.118675      3.164562
  H     -10.288398     -1.244703      1.182561
  H      -8.005233     -0.510967      0.477518
  H      -2.129512     -1.906180      4.242638
  H      -3.696463     -1.410326      3.562973
  H      -0.942598     -0.246192      2.805027
  H      -2.499858      0.471155      2.346296
  H      -3.128488     -1.808557      1.315289
  H      -1.384111     -2.214380      1.414859
  H      -5.803205      1.144896      0.190824
  H      -3.891577      3.242922     -3.483250
  H      -1.608413      3.042937     -4.550729
  H       0.055890      1.465832     -3.562356
  H      -7.098554      0.871367      5.434978
  H      -7.400623      1.821751      6.904301
  H      -5.955931     -0.829589      7.223285
  H      -7.144464     -0.088826      8.310182
  H      -8.941179     -0.622247      6.514218
  H      -8.184366     -2.049098      7.266485
  H     -11.239284     -3.622575      4.458190
  H      -8.844994     -4.434788      0.572723
  H      -6.534408     -3.722850     -0.177602
  H      -5.131915     -2.360999      1.366880
  N      -5.276192      0.806002      3.571851
  H      -5.942484      0.602316      2.806934
97
Coordinates from ORCA-job orca E -6477.644598929871
  N      -3.559545      3.029443      4.032925
  Mo     -4.223971      1.359863      4.833974
  N      -5.378242      1.525074      6.417070
  C      -4.859683      1.941982      7.719371
  C      -3.620172      2.794220      7.519814
  N      -2.775313      2.176381      6.470358
  C      -1.894854      3.163709      5.803646
  C      -2.716914      3.951324      4.799468
  C      -2.035868      0.988847      6.965080
  C      -1.685327      0.092863      5.791731
  N      -2.846559     -0.037363      4.913841
  H      -2.039250      4.491383      4.116652
  H      -3.335206      4.717811      5.301733
  H      -1.113210      2.606855      5.270277
  H      -1.406031      3.820379      6.543385
  H      -1.388999     -0.900691      6.170212
  H      -0.817459      0.488392      5.231101
  H      -2.707327      0.445373      7.643468
  H      -1.141332      1.289666      7.536205
  H      -5.627372      2.527606      8.254790
  H      -4.643264      1.058589      8.348052
  H      -3.918684      3.787387      7.158112
  H      -3.053860      2.924379      8.457564
  C      -3.912392      3.532383      2.699689
  C      -4.872453      4.732729      2.716357
  C      -6.151922      4.476407      3.484742
  O      -6.799234      3.334052      2.865738
  C      -7.912500      2.868071      3.431234
  N      -8.450000      3.470831      4.475600
  C      -9.610274      2.948213      4.958037
  N     -10.297992      1.929073      4.484371
  C      -9.750195      1.300599      3.397699
  C     -10.424517      0.220726      2.778545
  C      -9.836594     -0.392916      1.694136
  C      -8.555709      0.030357      1.270721
  N      -7.889485      1.035477      1.824720
  C      -8.500920      1.693816      2.843212
  C      -2.689785     -1.044937      3.855874
  C      -1.988111     -0.468283      2.619876
  C      -2.072974     -1.397473      1.415363
  O      -1.778519     -0.677644      0.189990
  C      -2.732558      0.126734     -0.295234
  N      -3.924028      0.198593      0.274262
  C      -4.827178      1.055673     -0.280136
  N      -4.662095      1.834130     -1.328592
  C      -3.436236      1.756475     -1.937045
  C      -3.154515      2.541929     -3.079764
  C      -1.909799      2.439071     -3.662614
  C      -0.954332      1.557680     -3.103224
  N      -1.176337      0.805337     -2.034260
  C      -2.400435      0.902567     -1.461333
  C      -6.748033      1.007432      6.481266
  C      -6.867300     -0.321634      7.253519
  C      -7.945264     -1.206716      6.661021
  O      -7.448165     -1.596133      5.350429
  C      -8.257796     -2.302340      4.560476
  N      -9.474514     -2.623729      4.955213
  C     -10.239905     -3.332357      4.082139
  N      -9.911492     -3.757146      2.878584
  C      -8.649927     -3.427123      2.459952
  C      -8.202144     -3.814534      1.174251
  C      -6.941977     -3.430467      0.768510
  C      -6.135150     -2.672357      1.648084
  N      -6.507672     -2.303256      2.866437
  C      -7.748885     -2.675823      3.266633
  H      -2.984269      3.829263      2.178682
  H      -4.360943      2.712380      2.129618
  H      -4.384895      5.613983      3.162335
  H      -5.105166      4.993633      1.672642
  H      -6.834804      5.336878      3.452780
  H      -5.954762      4.236484      4.540881
  H     -10.015276      3.451183      5.841367
  H     -11.392468     -0.091321      3.173074
  H     -10.329912     -1.216443      1.178402
  H      -8.052352     -0.492165      0.452691
  H      -2.124099     -1.901074      4.262983
  H      -3.689393     -1.406996      3.576253
  H      -0.938307     -0.221666      2.837783
  H      -2.501311      0.466933      2.356191
  H      -3.075554     -1.839526      1.336809
  H      -1.321919     -2.195816      1.444526
  H      -5.799033      1.101434      0.223637
  H      -3.930948      3.203148     -3.467329
  H      -1.651271      3.024066     -4.546292
  H       0.036148      1.470840     -3.559654
  H      -7.092584      0.849253      5.454529
  H      -7.400124      1.771221      6.941047
  H      -5.908054     -0.860729      7.201513
  H      -7.089899     -0.152167      8.317093
  H      -8.906687     -0.684915      6.540910
  H      -8.117008     -2.111773      7.260363
  H     -11.242112     -3.583993      4.441518
  H      -8.870716     -4.397388      0.538639
  H      -6.560432     -3.695325     -0.218523
  H      -5.144514     -2.343503      1.323752
  N      -5.281404      0.795455      3.589024
  H      -5.952007      0.582443      2.833990
97
Coordinates from ORCA-job orca E -6477.644660438033
  N      -3.561183      3.024345      4.027994
  Mo     -4.227166      1.357503      4.833597
  N      -5.378365      1.533276      6.417819
  C      -4.853625      1.946114      7.718920
  C      -3.611539      2.793669      7.516224
  N      -2.771571      2.172159      6.465001
  C      -1.890580      3.156015      5.793541
  C      -2.714060      3.944703      4.791394
  C      -2.033868      0.983489      6.959046
  C      -1.689474      0.084985      5.785491
  N      -2.853932     -0.044287      4.911706
  H      -2.037287      4.482816      4.106158
  H      -3.328929      4.712822      5.295293
  H      -1.113341      2.595419      5.257620
  H      -1.396893      3.811867      6.530664
  H      -1.393086     -0.908660      6.163624
  H      -0.822939      0.478785      5.221521
  H      -2.704210      0.442316      7.640428
  H      -1.136451      1.282753      7.526376
  H      -5.616892      2.533855      8.258178
  H      -4.637964      1.060995      8.345531
  H      -3.907679      3.787563      7.154481
  H      -3.042398      2.922206      8.452425
  C      -3.917506      3.526618      2.695668
  C      -4.877842      4.726445      2.714448
  C      -6.158929      4.468559      3.479345
  O      -6.807536      3.330351      2.854136
  C      -7.909629      2.851995      3.431514
  N      -8.436522      3.442960      4.488066
  C      -9.587899      2.910469      4.980816
  N     -10.276840      1.892365      4.506988
  C      -9.739317      1.275209      3.408795
  C     -10.414892      0.196232      2.789613
  C      -9.835606     -0.407181      1.694738
  C      -8.561714      0.025694      1.259848
  N      -7.895612      1.031703      1.812227
  C      -8.499094      1.679468      2.842018
  C      -2.700740     -1.049834      3.851425
  C      -1.997067     -0.473190      2.616034
  C      -2.088006     -1.398578      1.409062
  O      -1.785403     -0.679112      0.185876
  C      -2.734138      0.129100     -0.302023
  N      -3.929145      0.200593      0.259877
  C      -4.827417      1.061441     -0.296323
  N      -4.653375      1.845324     -1.339632
  C      -3.423150      1.768611     -1.939830
  C      -3.132052      2.559499     -3.076414
  C      -1.883436      2.457685     -3.651112
  C      -0.933411      1.571803     -3.089566
  N      -1.164361      0.814227     -2.026242
  C      -2.392395      0.910385     -1.461586
  C      -6.754331      1.032407      6.482776
  C      -6.887367     -0.295166      7.255612
  C      -7.965531     -1.176077      6.657193
  O      -7.462692     -1.568832      5.349519
  C      -8.264483     -2.289382      4.564597
  N      -9.476424     -2.623636      4.963457
  C     -10.233847     -3.347758      4.096232
  N      -9.903051     -3.773691      2.893808
  C      -8.646500     -3.430339      2.470796
  C      -8.196576     -3.818985      1.186117
  C      -6.941241     -3.423335      0.776700
  C      -6.142470     -2.649735      1.650220
  N      -6.517660     -2.277687      2.866869
  C      -7.753415     -2.663633      3.271760
  H      -2.990893      3.823510      2.172106
  H      -4.367494      2.706521      2.126974
  H      -4.391370      5.606342      3.164183
  H      -5.108236      4.990659      1.670964
  H      -6.840057      5.330474      3.449493
  H      -5.964712      4.224446      4.535086
  H      -9.984769      3.405076      5.872565
  H     -11.376421     -0.124135      3.192932
  H     -10.330441     -1.230408      1.179829
  H      -8.064682     -0.488722      0.432879
  H      -2.138849     -1.909244      4.256735
  H      -3.701648     -1.407245      3.570268
  H      -0.945330     -0.233826      2.832335
  H      -2.505758      0.466058      2.357471
  H      -3.093282     -1.834175      1.327764
  H      -1.342281     -2.201998      1.437746
  H      -5.802557      1.106469      0.201382
  H      -3.904628      3.223909     -3.466217
  H      -1.617661      3.046751     -4.529900
  H       0.060223      1.485641     -3.539207
  H      -7.101464      0.878100      5.456520
  H      -7.397288      1.804169      6.941987
  H      -5.930926     -0.839732      7.210521
  H      -7.116870     -0.123065      8.317229
  H      -8.924128     -0.650343      6.530658
  H      -8.145146     -2.079642      7.256486
  H     -11.232919     -3.607857      4.457965
  H      -8.859408     -4.413017      0.554965
  H      -6.557396     -3.691007     -0.208658
  H      -5.154913     -2.313199      1.323404
  N      -5.289590      0.794037      3.592898
  H      -5.960876      0.578503      2.838724
97
Coordinates from ORCA-job orca E -6477.644688464179
  N      -3.563207      3.015153      4.021145
  Mo     -4.225862      1.350832      4.834180
  N      -5.374386      1.535133      6.419696
  C      -4.844190      1.946681      7.719115
  C      -3.602963      2.794226      7.511974
  N      -2.766049      2.170756      6.459696
  C      -1.888016      3.153205      5.782048
  C      -2.715316      3.938381      4.780325
  C      -2.025266      0.984500      6.954519
  C      -1.684871      0.082540      5.782237
  N      -2.852990     -0.051377      4.914072
  H      -2.041082      4.475963      4.092180
  H      -3.329729      4.706760      5.284299
  H      -1.112830      2.591215      5.244603
  H      -1.391873      3.811291      6.515486
  H      -1.384961     -0.909483      6.161861
  H      -0.821570      0.476148      5.213242
  H      -2.691670      0.444515      7.640735
  H      -1.125561      1.286664      7.516570
  H      -5.605126      2.533886      8.262146
  H      -4.625927      1.061110      8.344245
  H      -3.900677      3.787255      7.149172
  H      -3.031238      2.924681      8.446312
  C      -3.922476      3.512161      2.687883
  C      -4.881914      4.712517      2.704551
  C      -6.163856      4.457848      3.469267
  O      -6.815925      3.320882      2.845352
  C      -7.916210      2.842805      3.426671
  N      -8.439837      3.433366      4.485088
  C      -9.591322      2.902390      4.979233
  N     -10.282690      1.885632      4.505771
  C      -9.748524      1.268925      3.405529
  C     -10.426496      0.191474      2.785984
  C      -9.850323     -0.410302      1.688231
  C      -8.577541      0.022923      1.250566
  N      -7.909241      1.027123      1.803408
  C      -8.509176      1.672591      2.836574
  C      -2.701794     -1.058223      3.854540
  C      -1.998624     -0.482840      2.617779
  C      -2.095784     -1.405603      1.409281
  O      -1.791735     -0.685286      0.186823
  C      -2.736218      0.129884     -0.297646
  N      -3.930760      0.205403      0.264835
  C      -4.824725      1.073562     -0.286823
  N      -4.646187      1.862603     -1.325673
  C      -3.416268      1.782351     -1.926215
  C      -3.120763      2.578010     -3.058333
  C      -1.872765      2.472461     -3.633704
  C      -0.927639      1.578262     -3.077114
  N      -1.162765      0.816093     -2.018020
  C      -2.390308      0.915745     -1.452900
  C      -6.753712      1.043835      6.489150
  C      -6.891952     -0.285049      7.259383
  C      -7.969656     -1.163616      6.657203
  O      -7.465245     -1.554187      5.349442
  C      -8.263277     -2.281338      4.566462
  N      -9.472436     -2.624113      4.967251
  C     -10.225526     -3.355170      4.101954
  N      -9.892637     -3.781225      2.900310
  C      -8.639383     -3.428763      2.475222
  C      -8.188234     -3.815573      1.190576
  C      -6.936815     -3.410392      0.778559
  C      -6.143559     -2.627517      1.648857
  N      -6.520611     -2.255907      2.865083
  C      -7.751858     -2.652656      3.273145
  H      -2.996951      3.806491      2.160971
  H      -4.374230      2.690130      2.123401
  H      -4.395100      5.592390      3.153838
  H      -5.110819      4.975687      1.660434
  H      -6.842367      5.321664      3.438100
  H      -5.970629      4.214291      4.525317
  H      -9.985884      3.397189      5.871923
  H     -11.387171     -0.129053      3.191197
  H     -10.346868     -1.232925      1.173490
  H      -8.083061     -0.490541      0.421468
  H      -2.140971     -1.918393      4.259670
  H      -3.703456     -1.414192      3.574475
  H      -0.945408     -0.248223      2.831783
  H      -2.504299      0.458948      2.362674
  H      -3.102734     -1.837494      1.328741
  H      -1.353207     -2.212122      1.435357
  H      -5.799350      1.121685      0.211855
  H      -3.889646      3.248783     -3.444493
  H      -1.603730      3.064824     -4.509259
  H       0.065482      1.489021     -3.527243
  H      -7.107021      0.894856      5.464141
  H      -7.388765      1.819446      6.952813
  H      -5.936174     -0.830918      7.215390
  H      -7.124246     -0.114651      8.320587
  H      -8.927606     -0.637019      6.529811
  H      -8.150858     -2.068188      7.254535
  H     -11.221834     -3.623134      4.465615
  H      -8.847170     -4.415838      0.561536
  H      -6.551740     -3.677901     -0.206338
  H      -5.158823     -2.283984      1.320757
  N      -5.292038      0.781437      3.599726
  H      -5.965027      0.557368      2.848871
97
Coordinates from ORCA-job orca E -6477.644794022821
  N      -3.577885      2.988532      4.003496
  Mo     -4.229553      1.335189      4.845053
  N      -5.368235      1.540569      6.434952
  C      -4.826178      1.958807      7.727404
  C      -3.591512      2.810908      7.502450
  N      -2.761065      2.180143      6.449470
  C      -1.893633      3.159058      5.752789
  C      -2.732637      3.926842      4.747374
  C      -2.008869      1.004353      6.951490
  C      -1.675864      0.089538      5.786986
  N      -2.852330     -0.062571      4.933012
  H      -2.066462      4.461872      4.049537
  H      -3.349830      4.696006      5.246506
  H      -1.119936      2.594557      5.215807
  H      -1.395336      3.828472      6.474359
  H      -1.365657     -0.896021      6.175187
  H      -0.821317      0.481722      5.204128
  H      -2.663894      0.469483      7.652517
  H      -1.104585      1.319340      7.498767
  H      -5.583910      2.544452      8.276396
  H      -4.597206      1.076786      8.353929
  H      -3.898002      3.798379      7.131962
  H      -3.012445      2.953926      8.430381
  C      -3.934068      3.458088      2.659905
  C      -4.886725      4.663403      2.651746
  C      -6.172465      4.429195      3.416338
  O      -6.835953      3.293992      2.801589
  C      -7.923038      2.811681      3.404234
  N      -8.417815      3.388003      4.484231
  C      -9.555583      2.849753      5.002138
  N     -10.258701      1.838175      4.535014
  C      -9.756709      1.239029      3.409839
  C     -10.452426      0.171800      2.792277
  C      -9.910053     -0.407937      1.665505
  C      -8.653027      0.037548      1.195209
  N      -7.967466      1.030417      1.746611
  C      -8.534740      1.652876      2.811347
  C      -2.699251     -1.073037      3.876364
  C      -1.989754     -0.501656      2.640702
  C      -2.084734     -1.423065      1.430743
  O      -1.782231     -0.700806      0.208502
  C      -2.726013      0.116193     -0.274215
  N      -3.924595      0.182779      0.281340
  C      -4.818474      1.053350     -0.266895
  N      -4.635250      1.854600     -1.295894
  C      -3.401339      1.783830     -1.889669
  C      -3.101075      2.592432     -3.011366
  C      -1.849451      2.496071     -3.580413
  C      -0.905286      1.598438     -3.027749
  N      -1.144644      0.824426     -1.978237
  C      -2.375893      0.914738     -1.419560
  C      -6.748646      1.054147      6.518314
  C      -6.878578     -0.285504      7.271775
  C      -7.956960     -1.161116      6.667633
  O      -7.464356     -1.525650      5.347559
  C      -8.258273     -2.260712      4.567113
  N      -9.452766     -2.637968      4.981234
  C     -10.201463     -3.375343      4.117377
  N      -9.876034     -3.779707      2.906275
  C      -8.638809     -3.390319      2.466838
  C      -8.196876     -3.749933      1.171169
  C      -6.963907     -3.304995      0.744416
  C      -6.180379     -2.506646      1.609530
  N      -6.549541     -2.160024      2.835708
  C      -7.760468     -2.599343      3.260058
  H      -3.006304      3.734961      2.127356
  H      -4.389883      2.626535      2.113003
  H      -4.396745      5.547158      3.089706
  H      -5.109747      4.910846      1.602484
  H      -6.841458      5.299950      3.373348
  H      -5.983863      4.195476      4.475169
  H      -9.925700      3.332845      5.911628
  H     -11.399598     -0.157558      3.221525
  H     -10.421332     -1.222708      1.152144
  H      -8.185965     -0.458481      0.340012
  H      -2.142910     -1.934123      4.285734
  H      -3.700761     -1.425947      3.592759
  H      -0.936658     -0.270417      2.858448
  H      -2.490840      0.442361      2.385373
  H      -3.088816     -1.861280      1.348197
  H      -1.338376     -2.226235      1.456200
  H      -5.797034      1.093503      0.225780
  H      -3.869438      3.265210     -3.395029
  H      -1.576778      3.098189     -4.448144
  H       0.090629      1.516445     -3.472997
  H      -7.119760      0.923140      5.497182
  H      -7.371646      1.826509      7.003014
  H      -5.920889     -0.826727      7.212986
  H      -7.104003     -0.130091      8.336700
  H      -8.920289     -0.640277      6.559489
  H      -8.123436     -2.076544      7.252524
  H     -11.184980     -3.672556      4.492956
  H      -8.848533     -4.360241      0.544451
  H      -6.586649     -3.551816     -0.248852
  H      -5.212484     -2.127454      1.270506
  N      -5.305988      0.738675      3.632577
  H      -5.983439      0.479860      2.899723
97
Coordinates from ORCA-job orca E -6477.644862256509
  N      -3.587877      2.943675      3.973495
  Mo     -4.237777      1.309412      4.850601
  N      -5.368362      1.545775      6.442119
  C      -4.815734      1.977555      7.725823
  C      -3.584390      2.828377      7.480093
  N      -2.761070      2.180057      6.432248
  C      -1.897118      3.146241      5.713434
  C      -2.741277      3.896003      4.698663
  C      -2.005596      1.012807      6.949044
  C      -1.678634      0.080281      5.796937
  N      -2.860132     -0.087491      4.952538
  H      -2.078475      4.420297      3.989651
  H      -3.357942      4.672294      5.187139
  H      -1.127259      2.571835      5.181525
  H      -1.394362      3.827613      6.420533
  H      -1.363446     -0.898760      6.197654
  H      -0.828909      0.465666      5.202720
  H      -2.655213      0.488977      7.663330
  H      -1.097785      1.337544      7.484559
  H      -5.569484      2.567467      8.275551
  H      -4.579953      1.102467      8.359644
  H      -3.895101      3.808971      7.095250
  H      -2.999199      2.987260      8.401580
  C      -3.932437      3.379482      2.615560
  C      -4.871929      4.593861      2.567633
  C      -6.167583      4.394761      3.324678
  O      -6.846626      3.260582      2.725228
  C      -7.921244      2.784418      3.354733
  N      -8.380914      3.360582      4.450328
  C      -9.505481      2.826738      5.000439
  N     -10.225858      1.818059      4.553725
  C      -9.762065      1.220712      3.410879
  C     -10.480905      0.158119      2.811933
  C      -9.977265     -0.417844      1.665096
  C      -8.735724      0.028026      1.155231
  N      -8.027627      1.014166      1.689575
  C      -8.557520      1.631653      2.775734
  C      -2.697837     -1.091979      3.891212
  C      -1.973184     -0.514263      2.667013
  C      -2.049833     -1.428803      1.450509
  O      -1.751651     -0.693080      0.234886
  C      -2.703442      0.117014     -0.243923
  N      -3.908794      0.154347      0.299947
  C      -4.812174      1.019294     -0.241855
  N      -4.631233      1.842669     -1.253885
  C      -3.390448      1.802403     -1.836142
  C      -3.092219      2.636211     -2.939826
  C      -1.833739      2.570222     -3.497918
  C      -0.880475      1.678042     -2.952051
  N      -1.117485      0.881170     -1.919218
  C      -2.355612      0.941231     -1.371651
  C      -6.749626      1.063609      6.540638
  C      -6.872739     -0.279609      7.289818
  C      -7.950834     -1.158360      6.689806
  O      -7.469673     -1.504101      5.360157
  C      -8.253800     -2.258069      4.587358
  N      -9.427785     -2.679277      5.017966
  C     -10.170478     -3.425171      4.155750
  N      -9.857686     -3.797119      2.930953
  C      -8.643278     -3.359624      2.473711
  C      -8.219357     -3.675354      1.160775
  C      -7.011572     -3.180489      0.716594
  C      -6.235519     -2.373563      1.580658
  N      -6.590188     -2.065344      2.821565
  C      -7.774298     -2.556216      3.264150
  H      -2.998544      3.630912      2.080903
  H      -4.393128      2.537282      2.089620
  H      -4.376180      5.481930      2.990155
  H      -5.081424      4.818288      1.510444
  H      -6.821316      5.275637      3.256983
  H      -5.992116      4.180468      4.389570
  H      -9.846313      3.310251      5.921134
  H     -11.414186     -0.170669      3.271114
  H     -10.506112     -1.231251      1.166759
  H      -8.298965     -0.466117      0.283136
  H      -2.149608     -1.958128      4.301025
  H      -3.697360     -1.438105      3.593623
  H      -0.923930     -0.281018      2.900142
  H      -2.472381      0.430458      2.410697
  H      -3.045887     -1.883333      1.358943
  H      -1.291373     -2.220700      1.473950
  H      -5.796902      1.034220      0.240740
  H      -3.867673      3.303321     -3.319097
  H      -1.562506      3.192058     -4.352105
  H       0.120854      1.620060     -3.388832
  H      -7.136179      0.940338      5.524414
  H      -7.361631      1.836982      7.037337
  H      -5.912918     -0.816245      7.223723
  H      -7.093599     -0.129376      8.356481
  H      -8.919874     -0.645205      6.596567
  H      -8.102315     -2.080188      7.268507
  H     -11.134351     -3.764468      4.546895
  H      -8.866437     -4.289912      0.533733
  H      -6.649027     -3.393897     -0.289818
  H      -5.288348     -1.953264      1.230792
  N      -5.324935      0.683579      3.662606
  H      -6.005931      0.383418      2.952495
97
Coordinates from ORCA-job orca E -6477.640945563779
  N      -3.584883      2.978453      3.998363
  Mo     -4.236038      1.334667      4.848412
  N      -5.373021      1.546076      6.436380
  C      -4.827763      1.972823      7.723963
  C      -3.594561      2.830820      7.492249
  N      -2.766048      2.194234      6.444496
  C      -1.901081      3.168949      5.741656
  C      -2.742597      3.925524      4.734887
  C      -2.010489      1.024915      6.952550
  C      -1.681490      0.099849      5.797127
  N      -2.859291     -0.062195      4.946721
  H      -2.080079      4.457408      4.035808
  H      -3.359074      4.696012      5.227192
  H      -1.128390      2.605129      5.207498
  H      -1.400683      3.846020      6.455172
  H      -1.371143     -0.882449      6.192888
  H      -0.829442      0.486519      5.209800
  H      -2.659972      0.493561      7.658167
  H      -1.105714      1.348483      7.494271
  H      -5.588205      2.557027      8.271474
  H      -4.596007      1.093243      8.353253
  H      -3.905285      3.814919      7.118776
  H      -3.012490      2.983923      8.415994
  C      -3.933866      3.431487      2.650844
  C      -4.878784      4.639538      2.623975
  C      -6.166595      4.422754      3.389592
  O      -6.842416      3.285869      2.786711
  C      -7.927393      2.819808      3.406529
  N      -8.395492      3.414736      4.497319
  C      -9.527923      2.898643      5.037581
  N     -10.248509      1.893318      4.583820
  C      -9.773979      1.274326      3.446359
  C     -10.488223      0.212138      2.839901
  C      -9.973131     -0.392347      1.698681
  C      -8.723583      0.024387      1.203974
  N      -8.019353      1.013042      1.746696
  C      -8.560875      1.660721      2.824621
  C      -2.700224     -1.078841      3.891904
  C      -1.978212     -0.507838      2.657266
  C      -2.055087     -1.438246      1.443132
  O      -1.759686     -0.705433      0.217956
  C      -2.715886      0.107634     -0.257113
  N      -3.928232      0.164718      0.307186
  C      -4.833335      1.028784     -0.235917
  N      -4.651885      1.830332     -1.265911
  C      -3.405830      1.770692     -1.868487
  C      -3.106467      2.580848     -2.993368
  C      -1.842316      2.494467     -3.571450
  C      -0.885336      1.605585     -3.025090
  N      -1.123107      0.830304     -1.972849
  C      -2.366078      0.910649     -1.405069
  C      -6.752042      1.046395      6.528815
  C      -6.878127     -0.303828      7.278532
  C      -7.957070     -1.180245      6.675806
  O      -7.464064     -1.537604      5.345378
  C      -8.243190     -2.274198      4.555374
  N      -9.427084     -2.658213      4.969404
  C     -10.163744     -3.392857      4.089503
  N      -9.838543     -3.783898      2.860774
  C      -8.612174     -3.386228      2.419203
  C      -8.171662     -3.729021      1.103511
  C      -6.951625     -3.275781      0.676259
  C      -6.177865     -2.487786      1.561167
  N      -6.547095     -2.156753      2.806594
  C      -7.744749     -2.602620      3.231227
  H      -3.004391      3.697593      2.123115
  H      -4.388764      2.595723      2.110696
  H      -4.382244      5.525712      3.053033
  H      -5.099189      4.873308      1.574060
  H      -6.827445      5.298741      3.336575
  H      -5.978792      4.201156      4.449186
  H      -9.876596      3.396660      5.955779
  H     -11.427899     -0.096288      3.289168
  H     -10.497667     -1.207222      1.194796
  H      -8.276775     -0.496493      0.338433
  H      -2.145567     -1.941030      4.308741
  H      -3.699873     -1.434014      3.603825
  H      -0.925395     -0.270588      2.889391
  H      -2.478381      0.440385      2.388498
  H      -3.057578     -1.893085      1.359640
  H      -1.296056     -2.236098      1.467859
  H      -5.821724      1.059164      0.262585
  H      -3.885737      3.246941     -3.371155
  H      -1.569919      3.098549     -4.441796
  H       0.119692      1.531927     -3.478473
  H      -7.127879      0.919624      5.509693
  H      -7.377619      1.816634      7.021483
  H      -5.914301     -0.844655      7.215119
  H      -7.104971     -0.154750      8.346153
  H      -8.928627     -0.657222      6.577627
  H      -8.117273     -2.106703      7.261981
  H     -11.135978     -3.697628      4.467046
  H      -8.816497     -4.332392      0.460194
  H      -6.577796     -3.508543     -0.333319
  H      -5.221209     -2.100966      1.224537
  N      -5.316856      0.715767      3.651802
  H      -5.999939      0.417200      2.940833
97
Coordinates from ORCA-job orca E -6477.639523629599
  N      -3.584783      3.003865      4.036481
  Mo     -4.227368      1.355783      4.856545
  N      -5.366568      1.534442      6.437008
  C      -4.829118      1.954310      7.729434
  C      -3.602574      2.820455      7.516159
  N      -2.767847      2.203658      6.469372
  C      -1.909012      3.187233      5.785134
  C      -2.751081      3.945674      4.787369
  C      -2.008655      1.038509      6.967603
  C      -1.673280      0.128211      5.804879
  N      -2.845516     -0.033532      4.947732
  H      -2.092550      4.486732      4.099179
  H      -3.370458      4.704743      5.284599
  H      -1.135624      2.637215      5.248567
  H      -1.412650      3.857545      6.506755
  H      -1.360348     -0.851975      6.191710
  H      -0.824368      0.522653      5.225952
  H      -2.654245      0.497346      7.662658
  H      -1.109868      1.362642      7.517761
  H      -5.593176      2.524962      8.276421
  H      -4.594404      1.075516      8.349530
  H      -3.917851      3.801924      7.153280
  H      -3.026095      2.967987      8.443829
  C      -3.937633      3.471353      2.700033
  C      -4.888867      4.663206      2.687071
  C      -6.172010      4.425892      3.437378
  O      -6.835015      3.298248      2.813728
  C      -7.940097      2.839225      3.419606
  N      -8.430406      3.426457      4.512742
  C      -9.578069      2.918019      5.042076
  N     -10.294931      1.929125      4.576457
  C      -9.798570      1.316966      3.439971
  C     -10.506348      0.271263      2.827901
  C      -9.970453     -0.331751      1.693010
  C      -8.706983      0.068926      1.211072
  N      -8.007251      1.044579      1.759054
  C      -8.567834      1.693117      2.828899
  C      -2.683657     -1.053546      3.894251
  C      -1.975014     -0.486176      2.650576
  C      -2.061584     -1.430091      1.455735
  O      -1.780130     -0.716238      0.221475
  C      -2.738513      0.089987     -0.257642
  N      -3.940705      0.170037      0.314189
  C      -4.847887      1.021967     -0.237148
  N      -4.681702      1.786856     -1.281447
  C      -3.448545      1.702399     -1.891932
  C      -3.167648      2.472424     -3.032403
  C      -1.917196      2.361010     -3.617812
  C      -0.955719      1.487091     -3.063546
  N      -1.176212      0.749078     -1.996844
  C      -2.405023      0.854731     -1.421424
  C      -6.733290      1.014706      6.515876
  C      -6.852093     -0.332972      7.251521
  C      -7.923022     -1.211066      6.636898
  O      -7.426137     -1.560409      5.314867
  C      -8.207811     -2.271477      4.515830
  N      -9.403617     -2.629642      4.907280
  C     -10.143712     -3.341661      4.014102
  N      -9.810612     -3.730941      2.790575
  C      -8.571584     -3.359635      2.372581
  C      -8.121343     -3.708974      1.066491
  C      -6.887526     -3.284017      0.665366
  C      -6.109004     -2.522196      1.567697
  N      -6.487022     -2.189227      2.805144
  C      -7.698812     -2.604068      3.203347
  H      -3.015067      3.755389      2.185608
  H      -4.382082      2.644822      2.142091
  H      -4.399769      5.541710      3.130662
  H      -5.110333      4.908817      1.644520
  H      -6.838584      5.292632      3.393982
  H      -5.985067      4.190693      4.491196
  H      -9.944164      3.406406      5.963467
  H     -11.458304     -0.027072      3.268989
  H     -10.489581     -1.131556      1.184821
  H      -8.244370     -0.453412      0.353964
  H      -2.119350     -1.909230      4.310662
  H      -3.680504     -1.419265      3.617029
  H      -0.920019     -0.244749      2.867908
  H      -2.480059      0.461653      2.374702
  H      -3.063647     -1.882685      1.387838
  H      -1.302855     -2.224396      1.488218
  H      -5.824552      1.073121      0.266500
  H      -3.950763      3.128376     -3.415375
  H      -1.659772      2.934256     -4.499840
  H       0.038169      1.393834     -3.522727
  H      -7.099694      0.885653      5.495843
  H      -7.369221      1.768205      7.004249
  H      -5.888578     -0.863242      7.191096
  H      -7.082184     -0.189990      8.313607
  H      -8.890179     -0.694736      6.537229
  H      -8.086101     -2.136725      7.210284
  H     -11.126219     -3.623945      4.371233
  H      -8.770982     -4.296580      0.410246
  H      -6.507583     -3.520540     -0.336364
  H      -5.142659     -2.155040      1.251895
  N      -5.297296      0.743659      3.648330
  H      -5.975433      0.446221      2.932121
97
Coordinates from ORCA-job orca E -6477.634870388196
  N      -3.588130      2.982276      4.043749
  Mo     -4.221924      1.343916      4.876358
  N      -5.353104      1.530633      6.460743
  C      -4.815902      1.959205      7.750577
  C      -3.590659      2.826622      7.527782
  N      -2.760741      2.209314      6.478812
  C      -1.911483      3.193996      5.784468
  C      -2.762074      3.937525      4.784630
  C      -1.992225      1.050564      6.980710
  C      -1.655785      0.133394      5.823604
  N      -2.830155     -0.036536      4.968696
  H      -2.110364      4.478293      4.090526
  H      -3.386015      4.696038      5.277700
  H      -1.136287      2.647284      5.249361
  H      -1.416734      3.874511      6.498162
  H      -1.340261     -0.843846      6.219130
  H      -0.807720      0.525135      5.238815
  H      -2.631225      0.509943      7.683125
  H      -1.092710      1.383476      7.524928
  H      -5.580550      2.533083      8.295185
  H      -4.580158      1.084241      8.376682
  H      -3.909701      3.806273      7.165738
  H      -3.008828      2.977293      8.450459
  C      -3.921875      3.427026      2.689559
  C      -4.866475      4.632260      2.637330
  C      -6.160390      4.424024      3.386291
  O      -6.828965      3.294634      2.777053
  C      -7.944623      2.831295      3.389847
  N      -8.418681      3.400667      4.484191
  C      -9.570724      2.885277      5.023207
  N     -10.308346      1.908940      4.567905
  C      -9.835398      1.318676      3.429701
  C     -10.572009      0.295703      2.829598
  C     -10.063180     -0.280688      1.691280
  C      -8.799567      0.120122      1.194899
  N      -8.070168      1.075210      1.733302
  C      -8.602049      1.700657      2.806608
  C      -2.659910     -1.053645      3.910503
  C      -1.946254     -0.477142      2.669777
  C      -1.992002     -1.441137      1.478941
  O      -1.736230     -0.709122      0.242803
  C      -2.727683      0.069659     -0.227563
  N      -3.945822      0.114567      0.349513
  C      -4.884735      0.938663     -0.197867
  N      -4.738595      1.702745     -1.241867
  C      -3.492018      1.652308     -1.858971
  C      -3.233109      2.423675     -3.000757
  C      -1.969961      2.345211     -3.592862
  C      -0.974423      1.502727     -3.044022
  N      -1.173014      0.765108     -1.976375
  C      -2.413460      0.838995     -1.394003
  C      -6.716512      1.005337      6.546983
  C      -6.831952     -0.350468      7.262847
  C      -7.899576     -1.214734      6.623329
  O      -7.404719     -1.527586      5.300278
  C      -8.193608     -2.242486      4.486261
  N      -9.399772     -2.638989      4.857033
  C     -10.149850     -3.362858      3.945347
  N      -9.812626     -3.735448      2.725575
  C      -8.564158     -3.322458      2.329195
  C      -8.108782     -3.658562      1.032899
  C      -6.865978     -3.190623      0.655534
  C      -6.084793     -2.405161      1.571588
  N      -6.467963     -2.090773      2.802720
  C      -7.685323     -2.544648      3.178435
  H      -2.989034      3.693231      2.178216
  H      -4.362883      2.591740      2.141599
  H      -4.374474      5.516204      3.066147
  H      -5.074711      4.859050      1.583589
  H      -6.819927      5.301046      3.321528
  H      -5.987375      4.203250      4.449200
  H      -9.920021      3.354299      5.946630
  H     -11.524604     -0.003362      3.280893
  H     -10.604506     -1.055361      1.189863
  H      -8.361593     -0.383323      0.333496
  H      -2.095089     -1.908620      4.330366
  H      -3.656549     -1.423617      3.625811
  H      -0.891751     -0.196603      2.894993
  H      -2.478178      0.457841      2.381943
  H      -2.983564     -1.946156      1.417511
  H      -1.190714     -2.205216      1.504507
  H      -5.869404      0.964348      0.306120
  H      -4.044236      3.053309     -3.378859
  H      -1.729543      2.920289     -4.476004
  H       0.029365      1.435761     -3.508518
  H      -7.088151      0.886638      5.528706
  H      -7.351142      1.750111      7.046998
  H      -5.864621     -0.875741      7.198136
  H      -7.067842     -0.227393      8.326335
  H      -8.864556     -0.702522      6.533552
  H      -8.065200     -2.146620      7.171350
  H     -11.142955     -3.678730      4.283448
  H      -8.762303     -4.274132      0.365282
  H      -6.484684     -3.412876     -0.338015
  H      -5.116835     -1.996684      1.276101
  N      -5.291842      0.704790      3.681852
  H      -5.966888      0.356208      2.985783
97
Coordinates from ORCA-job orca E -6477.636018513653
  N      -3.569428      3.018364      4.064231
  Mo     -4.211132      1.364969      4.868393
  N      -5.355819      1.527748      6.447419
  C      -4.834123      1.949183      7.746014
  C      -3.602139      2.814224      7.541910
  N      -2.760977      2.206091      6.493700
  C      -1.901751      3.197721      5.818448
  C      -2.742584      3.958843      4.820654
  C      -1.999198      1.036373      6.989060
  C      -1.652543      0.134247      5.824282
  N      -2.821266     -0.018725      4.955321
  H      -2.082517      4.504461      4.136305
  H      -3.367248      4.715155      5.318264
  H      -1.120386      2.655501      5.283905
  H      -1.412432      3.868157      6.544573
  H      -1.344362     -0.850152      6.211957
  H      -0.795218      0.530724      5.252334
  H      -2.649270      0.487840      7.677480
  H      -1.102723      1.357812      7.547899
  H      -5.605538      2.524289      8.283828
  H      -4.608218      1.069154      8.371791
  H      -3.914967      3.800550      7.187692
  H      -3.028870      2.951598      8.471804
  C      -3.907431      3.491392      2.721130
  C      -4.860610      4.692798      2.692668
  C      -6.149004      4.464106      3.448252
  O      -6.804874      3.330224      2.834902
  C      -7.934323      2.865893      3.420136
  N      -8.433532      3.442008      4.492528
  C      -9.598362      2.925752      5.001324
  N     -10.327011      1.943310      4.533319
  C      -9.826942      1.343879      3.419173
  C     -10.549845      0.310132      2.809106
  C     -10.013189     -0.280468      1.698120
  C      -8.736558      0.116505      1.239977
  N      -8.020464      1.083660      1.787268
  C      -8.577876      1.724533      2.831831
  C      -2.657491     -1.038631      3.899716
  C      -1.955592     -0.467972      2.654383
  C      -2.013827     -1.430201      1.468898
  O      -1.762176     -0.702046      0.229218
  C      -2.750973      0.075595     -0.241775
  N      -3.956490      0.135138      0.345172
  C      -4.891886      0.957191     -0.205726
  N      -4.753592      1.704426     -1.261431
  C      -3.520293      1.638246     -1.888254
  C      -3.271578      2.390819     -3.042632
  C      -2.023377      2.295789     -3.643550
  C      -1.032432      1.455335     -3.090996
  N      -1.221396      0.735157     -2.011942
  C      -2.446924      0.825633     -1.420797
  C      -6.718003      0.993371      6.515978
  C      -6.841386     -0.355550      7.244936
  C      -7.908051     -1.221490      6.603018
  O      -7.402306     -1.558331      5.291741
  C      -8.194500     -2.260593      4.469586
  N      -9.414999     -2.623383      4.820738
  C     -10.167416     -3.339374      3.902360
  N      -9.819568     -3.732771      2.693423
  C      -8.554941     -3.355865      2.318658
  C      -8.086021     -3.717887      1.036768
  C      -6.823855     -3.288082      0.681596
  C      -6.037841     -2.519029      1.607171
  N      -6.434071     -2.181854      2.826286
  C      -7.670691     -2.593663      3.178140
  H      -2.975866      3.774810      2.215728
  H      -4.345728      2.666692      2.156906
  H      -4.370562      5.574412      3.129208
  H      -5.078175      4.934031      1.644510
  H      -6.820174      5.333170      3.397061
  H      -5.967461      4.235569      4.508095
  H      -9.969112      3.398838      5.908836
  H     -11.514220      0.012822      3.232011
  H     -10.542449     -1.063398      1.189620
  H      -8.276523     -0.398239      0.402474
  H      -2.087634     -1.891918      4.320402
  H      -3.655676     -1.410049      3.621346
  H      -0.904478     -0.191219      2.872248
  H      -2.485199      0.463337      2.364109
  H      -3.006647     -1.924147      1.416103
  H      -1.221198     -2.198534      1.492804
  H      -5.865980      0.994906      0.305662
  H      -4.079209      3.019692     -3.422519
  H      -1.791589      2.856280     -4.536147
  H      -0.040876      1.375137     -3.562276
  H      -7.068090      0.859968      5.491684
  H      -7.369023      1.739137      6.996414
  H      -5.875137     -0.885752      7.194790
  H      -7.085426     -0.220921      8.306158
  H      -8.867570     -0.703205      6.494540
  H      -8.088892     -2.143262      7.161528
  H     -11.172828     -3.624937      4.221815
  H      -8.743795     -4.322789      0.362726
  H      -6.431294     -3.528618     -0.301366
  H      -5.052543     -2.142243      1.328595
  N      -5.266310      0.748431      3.651128
  H      -5.939758      0.424925      2.942669
97
Coordinates from ORCA-job orca E -6477.631947203302
  N      -3.572497      3.009410      4.045776
  Mo     -4.218379      1.356899      4.865672
  N      -5.363799      1.523109      6.446741
  C      -4.852101      1.963686      7.744775
  C      -3.624382      2.829972      7.532480
  N      -2.775518      2.210778      6.488496
  C      -1.912241      3.199813      5.805747
  C      -2.748926      3.956028      4.795233
  C      -2.015057      1.040037      6.995474
  C      -1.657434      0.133476      5.835985
  N      -2.822426     -0.021659      4.961167
  H      -2.083917      4.494023      4.104712
  H      -3.379451      4.720010      5.283021
  H      -1.125939      2.650020      5.277661
  H      -1.429147      3.877294      6.530098
  H      -1.347858     -0.849453      6.228841
  H      -0.797464      0.530559      5.266398
  H      -2.670790      0.494356      7.683252
  H      -1.121260      1.362093      7.558306
  H      -5.626442      2.543585      8.274416
  H      -4.623440      1.091902      8.381919
  H      -3.941099      3.812678      7.163407
  H      -3.056096      2.979639      8.464940
  C      -3.889624      3.465501      2.688309
  C      -4.831861      4.685788      2.626929
  C      -6.129038      4.483701      3.387315
  O      -6.789962      3.340718      2.791834
  C      -7.928590      2.869872      3.405421
  N      -8.415712      3.432940      4.509026
  C      -9.583690      2.900749      5.057301
  N     -10.329040      1.912471      4.602295
  C      -9.846608      1.330172      3.453001
  C     -10.594662      0.290241      2.854340
  C     -10.080985     -0.283105      1.703095
  C      -8.800220      0.139705      1.191238
  N      -8.058204      1.109053      1.728949
  C      -8.594081      1.732019      2.816800
  C      -2.651527     -1.040575      3.911321
  C      -1.939954     -0.476366      2.678674
  C      -1.978063     -1.423693      1.489167
  O      -1.736710     -0.685436      0.253458
  C      -2.725171      0.077742     -0.223751
  N      -3.926843      0.118343      0.352559
  C      -4.860876      0.928185     -0.207566
  N      -4.720133      1.679488     -1.264709
  C      -3.489631      1.630910     -1.881384
  C      -3.239352      2.389482     -3.035664
  C      -1.996833      2.311654     -3.625357
  C      -1.013301      1.481723     -3.061252
  N      -1.203607      0.756644     -1.982262
  C      -2.422975      0.831018     -1.402250
  C      -6.714871      0.964563      6.515036
  C      -6.810992     -0.387387      7.241873
  C      -7.875495     -1.269462      6.608098
  O      -7.392510     -1.584615      5.289086
  C      -8.207334     -2.286498      4.483644
  N      -9.431787     -2.678875      4.859380
  C     -10.199895     -3.384172      3.955453
  N      -9.858785     -3.741954      2.736560
  C      -8.589482     -3.332828      2.337516
  C      -8.122381     -3.651709      1.043331
  C      -6.851003     -3.187242      0.662251
  C      -6.056118     -2.430038      1.575255
  N      -6.450607     -2.135120      2.806734
  C      -7.694170     -2.578994      3.182934
  H      -2.945639      3.727277      2.183594
  H      -4.332957      2.634342      2.137824
  H      -4.334562      5.576729      3.043052
  H      -5.040759      4.907103      1.570204
  H      -6.796139      5.359789      3.319266
  H      -5.955337      4.274457      4.453266
  H      -9.940570      3.359776      5.992981
  H     -11.560382     -0.025759      3.317520
  H     -10.632422     -1.070654      1.200790
  H      -8.359363     -0.360196      0.317361
  H      -2.087888     -1.893641      4.341028
  H      -3.649395     -1.405578      3.617415
  H      -0.906122     -0.202590      2.917121
  H      -2.460647      0.441861      2.380123
  H      -2.952787     -1.937259      1.427105
  H      -1.174177     -2.169659      1.514221
  H      -5.834440      0.953360      0.293797
  H      -4.042572      3.008753     -3.424378
  H      -1.764388      2.877285     -4.517382
  H      -0.026815      1.414504     -3.522523
  H      -7.061858      0.825033      5.488880
  H      -7.379502      1.696533      6.998019
  H      -5.840298     -0.903615      7.181333
  H      -7.044044     -0.256378      8.306758
  H      -8.843018     -0.769021      6.519978
  H      -8.032333     -2.195680      7.158823
  H     -11.210024     -3.693831      4.295269
  H      -8.785673     -4.246664      0.378958
  H      -6.459185     -3.390319     -0.332408
  H      -5.065721     -2.015774      1.273143
  N      -5.264628      0.723871      3.648196
  H      -5.931836      0.383836      2.946703
97
Coordinates from ORCA-job orca E -6477.631671380823
  N      -3.596523      2.969424      4.015227
  Mo     -4.230923      1.322612      4.865350
  N      -5.365014      1.510190      6.456561
  C      -4.849479      1.971741      7.749471
  C      -3.633630      2.841423      7.515474
  N      -2.787876      2.207413      6.468398
  C      -1.934604      3.192045      5.762969
  C      -2.776971      3.931712      4.745151
  C      -2.019970      1.045059      6.983870
  C      -1.660840      0.123076      5.831399
  N      -2.826502     -0.046365      4.970036
  H      -2.117640      4.458968      4.040004
  H      -3.409840      4.705683      5.226270
  H      -1.150988      2.632097      5.233952
  H      -1.452711      3.884176      6.477640
  H      -1.341068     -0.852942      6.229100
  H      -0.810098      0.517536      5.251293
  H      -2.667509      0.508374      7.684809
  H      -1.127438      1.377206      7.533652
  H      -5.618799      2.557553      8.282601
  H      -4.610490      1.108470      8.393934
  H      -3.957957      3.817619      7.132143
  H      -3.064447      3.010396      8.445235
  C      -3.908985      3.396402      2.648063
  C      -4.842464      4.625065      2.566849
  C      -6.143315      4.445164      3.329494
  O      -6.818309      3.300283      2.748217
  C      -7.932461      2.833909      3.362851
  N      -8.402527      3.393392      4.465080
  C      -9.549616      2.870070      5.025686
  N     -10.288427      1.892603      4.586304
  C      -9.824359      1.315082      3.436607
  C     -10.568456      0.289763      2.856973
  C     -10.074423     -0.270758      1.702926
  C      -8.816589      0.147802      1.168345
  N      -8.078363      1.097917      1.690530
  C      -8.595228      1.710713      2.783069
  C      -2.651457     -1.062060      3.927436
  C      -1.939321     -0.503078      2.702391
  C      -1.972403     -1.443891      1.509290
  O      -1.730361     -0.697941      0.277397
  C      -2.715461      0.065223     -0.201956
  N      -3.910419      0.086553      0.366567
  C      -4.839771      0.905020     -0.192105
  N      -4.694239      1.685600     -1.243688
  C      -3.467337      1.655974     -1.853542
  C      -3.209302      2.448259     -3.001011
  C      -1.969518      2.390811     -3.585149
  C      -0.996397      1.546921     -3.021602
  N      -1.194807      0.790322     -1.948275
  C      -2.411361      0.845109     -1.373978
  C      -6.712515      0.952485      6.534773
  C      -6.797261     -0.402359      7.259137
  C      -7.857178     -1.294117      6.623322
  O      -7.386035     -1.588165      5.299558
  C      -8.206585     -2.283374      4.507529
  N      -9.422869     -2.700621      4.900576
  C     -10.195624     -3.387677      4.010582
  N      -9.863137     -3.712604      2.790283
  C      -8.602538     -3.276417      2.375784
  C      -8.145062     -3.555883      1.080741
  C      -6.881364     -3.058157      0.681142
  C      -6.085962     -2.309349      1.577766
  N      -6.472447     -2.054558      2.810671
  C      -7.707176     -2.531371      3.204676
  H      -2.964669      3.638623      2.133129
  H      -4.354241      2.554787      2.117770
  H      -4.342372      5.521823      2.970780
  H      -5.043896      4.830803      1.503591
  H      -6.800389      5.328700      3.251007
  H      -5.975450      4.249289      4.400106
  H      -9.891135      3.326414      5.961601
  H     -11.515794     -0.021120      3.335561
  H     -10.623433     -1.041690      1.212710
  H      -8.390489     -0.340136      0.288480
  H      -2.091021     -1.911503      4.358400
  H      -3.649801     -1.423712      3.628808
  H      -0.912771     -0.230051      2.946958
  H      -2.457549      0.407014      2.406622
  H      -2.940639     -1.964495      1.441096
  H      -1.164967     -2.182200      1.532539
  H      -5.811699      0.915245      0.304979
  H      -4.004080      3.076515     -3.389982
  H      -1.730018      2.983111     -4.472387
  H      -0.011540      1.494917     -3.478090
  H      -7.067932      0.812376      5.508470
  H      -7.371327      1.686132      7.026412
  H      -5.828587     -0.911069      7.192906
  H      -7.025037     -0.274679      8.326714
  H      -8.824665     -0.804024      6.545456
  H      -8.001130     -2.224861      7.163635
  H     -11.200464     -3.723189      4.366161
  H      -8.808290     -4.145148      0.430242
  H      -6.496793     -3.229728     -0.314865
  H      -5.103046     -1.864157      1.260969
  N      -5.277613      0.659536      3.662312
  H      -5.940246      0.295704      2.968607
97
Coordinates from ORCA-job orca E -6477.633314050149
  N      -3.604607      2.942957      3.998250
  Mo     -4.236374      1.306390      4.869713
  N      -5.367193      1.512486      6.460306
  C      -4.841717      1.971015      7.750436
  C      -3.625695      2.835244      7.509779
  N      -2.785342      2.196176      6.462882
  C      -1.934685      3.174421      5.747329
  C      -2.780256      3.908985      4.723144
  C      -2.015568      1.038012      6.983323
  C      -1.661700      0.111811      5.832062
  N      -2.832283     -0.062902      4.976702
  H      -2.119741      4.433205      4.011640
  H      -3.413954      4.685781      5.202477
  H      -1.151168      2.610285      5.221058
  H      -1.451162      3.869029      6.457778
  H      -1.339272     -0.861221      6.234153
  H      -0.813650      0.504427      5.245400
  H      -2.661237      0.507607      7.693848
  H      -1.118894      1.373792      7.526804
  H      -5.605364      2.558635      8.286604
  H      -4.600467      1.109504      8.394236
  H      -3.948734      3.809768      7.122273
  H      -3.052632      3.004528      8.438192
  C      -3.914799      3.364241      2.623737
  C      -4.844768      4.596252      2.537540
  C      -6.149522      4.424760      3.296861
  O      -6.834017      3.285355      2.715770
  C      -7.928492      2.822407      3.341569
  N      -8.378634      3.382283      4.447242
  C      -9.512902      2.857782      5.020488
  N     -10.255741      1.871886      4.591927
  C      -9.810387      1.294092      3.437567
  C     -10.560649      0.254063      2.867477
  C     -10.084383     -0.302216      1.706961
  C      -8.838041      0.137319      1.155589
  N      -8.096179      1.094893      1.669250
  C      -8.596121      1.700183      2.769403
  C      -2.656526     -1.068822      3.919719
  C      -1.929145     -0.497495      2.701620
  C      -1.951170     -1.442753      1.499042
  O      -1.692788     -0.695541      0.274455
  C      -2.682260      0.068077     -0.209931
  N      -3.879062      0.079400      0.341921
  C      -4.818158      0.900345     -0.213298
  N      -4.681152      1.693969     -1.247681
  C      -3.451514      1.674399     -1.841919
  C      -3.203329      2.478818     -2.970692
  C      -1.955352      2.434454     -3.540237
  C      -0.963362      1.591715     -2.980468
  N      -1.155146      0.822073     -1.923603
  C      -2.381514      0.862825     -1.364107
  C      -6.724827      0.975045      6.540035
  C      -6.819748     -0.378731      7.264311
  C      -7.882951     -1.264571      6.628373
  O      -7.408479     -1.560249      5.303783
  C      -8.221746     -2.279896      4.523008
  N      -9.422463     -2.727706      4.935499
  C     -10.185125     -3.425885      4.061031
  N      -9.857076     -3.735293      2.837212
  C      -8.613525     -3.271094      2.404341
  C      -8.163537     -3.528681      1.104648
  C      -6.918097     -3.004780      0.685559
  C      -6.133061     -2.244688      1.567264
  N      -6.512960     -2.003778      2.802585
  C      -7.730082     -2.511731      3.216231
  H      -2.965013      3.599291      2.103549
  H      -4.365779      2.520435      2.099252
  H      -4.341667      5.490007      2.941849
  H      -5.043713      4.802554      1.472045
  H      -6.800787      5.311847      3.212263
  H      -5.983979      4.230305      4.369983
  H      -9.839002      3.319421      5.957072
  H     -11.498032     -0.071412      3.358692
  H     -10.638889     -1.089217      1.224998
  H      -8.425201     -0.343745      0.268107
  H      -2.106270     -1.926864      4.345118
  H      -3.656430     -1.422751      3.610910
  H      -0.891917     -0.216828      2.952987
  H      -2.454691      0.418991      2.412645
  H      -2.926680     -1.966518      1.416391
  H      -1.137664     -2.185918      1.524196
  H      -5.793762      0.900027      0.271914
  H      -4.010178      3.106615     -3.358277
  H      -1.721729      3.036748     -4.413467
  H       0.030752      1.551476     -3.426160
  H      -7.088440      0.843509      5.514432
  H      -7.370721      1.718031      7.036733
  H      -5.852946     -0.893326      7.201990
  H      -7.049795     -0.250753      8.332336
  H      -8.850439     -0.770230      6.545817
  H      -8.029609     -2.193148      7.172778
  H     -11.176983     -3.786634      4.433952
  H      -8.816845     -4.119615      0.464832
  H      -6.538871     -3.162657     -0.313974
  H      -5.163400     -1.783504      1.237047
  N      -5.291345      0.640372      3.674220
  H      -5.953316      0.271583      2.981844
97
Coordinates from ORCA-job orca E -6477.635140005892
  N      -3.618922      2.915194      3.981746
  Mo     -4.245540      1.288352      4.877239
  N      -5.360713      1.517578      6.475243
  C      -4.815322      1.973219      7.755958
  C      -3.603954      2.835659      7.497872
  N      -2.777617      2.190203      6.446062
  C      -1.934550      3.162915      5.716003
  C      -2.790041      3.888515      4.693208
  C      -2.002789      1.038370      6.965531
  C      -1.663780      0.103765      5.816417
  N      -2.842750     -0.082479      4.979537
  H      -2.136012      4.409763      3.972314
  H      -3.420482      4.666146      5.173548
  H      -1.156846      2.594991      5.187514
  H      -1.444923      3.860152      6.418331
  H      -1.333547     -0.864069      6.218959
  H      -0.826614      0.494878      5.217163
  H      -2.639046      0.514074      7.688520
  H      -1.100525      1.379895      7.494123
  H      -5.568257      2.559033      8.303239
  H      -4.565050      1.113204      8.393976
  H      -3.931081      3.805375      7.106013
  H      -3.020634      3.011736      8.418292
  C      -3.932412      3.316254      2.601739
  C      -4.856696      4.547889      2.502754
  C      -6.161183      4.387467      3.255007
  O      -6.854385      3.253797      2.671354
  C      -7.933488      2.790206      3.312634
  N      -8.362559      3.347402      4.434825
  C      -9.483425      2.817996      5.022216
  N     -10.230734      1.824446      4.594904
  C      -9.807016      1.252487      3.422939
  C     -10.566073      0.205917      2.851413
  C     -10.110677     -0.335883      1.672465
  C      -8.876051      0.126743      1.101907
  N      -8.126723      1.084585      1.615226
  C      -8.607834      1.671895      2.736272
  C      -2.668996     -1.083432      3.927069
  C      -1.934087     -0.517457      2.714855
  C      -1.962611     -1.452889      1.510461
  O      -1.692896     -0.710706      0.288820
  C      -2.678017      0.054287     -0.199063
  N      -3.876936      0.049695      0.338832
  C      -4.814050      0.875096     -0.214174
  N      -4.669929      1.691628     -1.235618
  C      -3.434454      1.690320     -1.815712
  C      -3.174702      2.521976     -2.929451
  C      -1.915676      2.499853     -3.485980
  C      -0.924173      1.651895     -2.927910
  N      -1.128569      0.855941     -1.884795
  C      -2.366781      0.874165     -1.338318
  C      -6.722905      1.003072      6.569335
  C      -6.818310     -0.350319      7.283150
  C      -7.881606     -1.229934      6.646412
  O      -7.412179     -1.513973      5.318099
  C      -8.213490     -2.248480      4.536721
  N      -9.394139     -2.723899      4.952462
  C     -10.147739     -3.433192      4.080441
  N      -9.831441     -3.732647      2.858014
  C      -8.610243     -3.239413      2.421161
  C      -8.177833     -3.481915      1.122050
  C      -6.959887     -2.927837      0.701400
  C      -6.183169     -2.143697      1.577199
  N      -6.545913     -1.913305      2.808686
  C      -7.736966     -2.458739      3.226941
  H      -2.983522      3.538619      2.072797
  H      -4.389327      2.464284      2.092421
  H      -4.353922      5.440863      2.903836
  H      -5.051079      4.745589      1.434938
  H      -6.803969      5.277744      3.164608
  H      -5.999398      4.195190      4.327120
  H      -9.791873      3.280358      5.969311
  H     -11.493250     -0.134277      3.356552
  H     -10.673983     -1.129591      1.190052
  H      -8.480471     -0.340599      0.197157
  H      -2.127355     -1.941766      4.351600
  H      -3.670000     -1.427761      3.615064
  H      -0.897422     -0.247392      2.968532
  H      -2.448989      0.399247      2.431728
  H      -2.936237     -1.967198      1.422640
  H      -1.159332     -2.198468      1.537500
  H      -5.796025      0.858706      0.260883
  H      -3.979236      3.153392     -3.317151
  H      -1.671096      3.123914     -4.347857
  H       0.080750      1.629948     -3.363368
  H      -7.105891      0.885889      5.549753
  H      -7.346428      1.749736      7.081331
  H      -5.855911     -0.863158      7.212243
  H      -7.042148     -0.229153      8.350797
  H      -8.846901     -0.738719      6.570121
  H      -8.022222     -2.159564      7.183074
  H     -11.122202     -3.819222      4.456307
  H      -8.824692     -4.085912      0.485847
  H      -6.595485     -3.078040     -0.294906
  H      -5.236679     -1.661140      1.248099
  N      -5.319359      0.612315      3.701851
  H      -5.984226      0.233158      3.018113
97
Coordinates from ORCA-job orca E -6477.637497409401
  N      -3.618876      2.882373      3.954824
  Mo     -4.246258      1.269214      4.876408
  N      -5.352498      1.530272      6.478556
  C      -4.787846      1.981591      7.750222
  C      -3.573723      2.835892      7.477832
  N      -2.762441      2.181208      6.425389
  C      -1.922337      3.144538      5.682904
  C      -2.783833      3.861625      4.656202
  C      -1.987196      1.033707      6.948761
  C      -1.662571      0.088881      5.803152
  N      -2.847992     -0.106542      4.979202
  H      -2.132357      4.378136      3.927877
  H      -3.409694      4.641409      5.135411
  H      -1.149366      2.571119      5.156810
  H      -1.426760      3.843205      6.378136
  H      -1.329060     -0.875095      6.209628
  H      -0.831748      0.475709      5.193534
  H      -2.618626      0.517898      7.683382
  H      -1.078848      1.379038      7.465961
  H      -5.530815      2.572858      8.302467
  H      -4.537166      1.121288      8.387925
  H      -3.898742      3.803651      7.080367
  H      -2.979970      3.015258      8.391569
  C      -3.940434      3.265039      2.565899
  C      -4.864696      4.494208      2.458853
  C      -6.170354      4.340917      3.208971
  O      -6.876178      3.210130      2.629103
  C      -7.937668      2.753990      3.286595
  N      -8.352977      3.328956      4.408356
  C      -9.462264      2.811712      5.011669
  N     -10.208034      1.809440      4.600421
  C      -9.795334      1.220409      3.427742
  C     -10.552622      0.167747      2.868546
  C     -10.104769     -0.381299      1.687254
  C      -8.879848      0.080591      1.101966
  N      -8.134948      1.039571      1.603038
  C      -8.609870      1.631583      2.725760
  C      -2.677288     -1.105503      3.926588
  C      -1.934307     -0.535960      2.716877
  C      -1.976211     -1.455066      1.499974
  O      -1.686943     -0.707756      0.290160
  C      -2.657529      0.077862     -0.199718
  N      -3.850846      0.071313      0.319768
  C      -4.777301      0.921327     -0.226059
  N      -4.623661      1.770689     -1.225477
  C      -3.391963      1.772893     -1.787393
  C      -3.122704      2.637488     -2.876817
  C      -1.867881      2.618258     -3.416581
  C      -0.888736      1.741281     -2.865501
  N      -1.102334      0.914438     -1.844748
  C      -2.337667      0.928554     -1.315199
  C      -6.733237      1.053796      6.591035
  C      -6.853095     -0.300381      7.310558
  C      -7.928730     -1.161683      6.679646
  O      -7.450334     -1.458846      5.342227
  C      -8.237040     -2.223594      4.563263
  N      -9.404071     -2.713032      4.996659
  C     -10.147551     -3.455482      4.128988
  N      -9.838337     -3.782175      2.900104
  C      -8.631803     -3.276152      2.442158
  C      -8.211842     -3.545329      1.130125
  C      -7.013757     -2.976920      0.686879
  C      -6.243405     -2.142110      1.550180
  N      -6.595179     -1.882263      2.791705
  C      -7.767482     -2.450294      3.235043
  H      -2.993370      3.478729      2.023906
  H      -4.401984      2.404639      2.069487
  H      -4.366569      5.389027      2.859008
  H      -5.054456      4.684913      1.383984
  H      -6.805002      5.236638      3.111932
  H      -6.012925      4.148911      4.285615
  H      -9.761072      3.293355      5.955942
  H     -11.470923     -0.167117      3.383890
  H     -10.666702     -1.179648      1.213794
  H      -8.489879     -0.389645      0.194677
  H      -2.143850     -1.969991      4.346103
  H      -3.679181     -1.439266      3.612684
  H      -0.890230     -0.283535      2.973374
  H      -2.442946      0.392371      2.445156
  H      -2.956519     -1.945533      1.396007
  H      -1.189931     -2.218475      1.525376
  H      -5.761057      0.897790      0.236940
  H      -3.915831      3.290800     -3.260968
  H      -1.615983      3.266402     -4.260063
  H       0.113468      1.721412     -3.287849
  H      -7.132258      0.949960      5.578006
  H      -7.332631      1.819848      7.110134
  H      -5.894808     -0.830392      7.237241
  H      -7.079799     -0.178045      8.378801
  H      -8.892097     -0.647302      6.599438
  H      -8.084711     -2.094867      7.227517
  H     -11.111770     -3.857522      4.523262
  H      -8.854174     -4.183224      0.504195
  H      -6.658049     -3.153539     -0.318355
  H      -5.311420     -1.657448      1.203698
  N      -5.337347      0.590829      3.714166
  H      -6.009869      0.215096      3.032307
97
Coordinates from ORCA-job orca E -6477.640248760179
  N      -3.609660      2.898615      3.953190
  Mo     -4.234971      1.280220      4.877087
  N      -5.341032      1.546536      6.480971
  C      -4.760246      1.979503      7.750027
  C      -3.540821      2.832984      7.478461
  N      -2.735932      2.183295      6.423299
  C      -1.895572      3.145894      5.678023
  C      -2.763571      3.870666      4.659297
  C      -1.961599      1.033144      6.941348
  C      -1.650931      0.086817      5.792845
  N      -2.846129     -0.106223      4.975276
  H      -2.112710      4.393503      3.932703
  H      -3.384557      4.645169      5.146664
  H      -1.129299      2.571468      5.143364
  H      -1.388905      3.838571      6.370777
  H      -1.317276     -0.881036      6.199977
  H      -0.818596      0.472117      5.175497
  H      -2.591409      0.515738      7.679970
  H      -1.045850      1.375121      7.453196
  H      -5.498674      2.564199      8.313245
  H      -4.507442      1.111363      8.377579
  H      -3.864831      3.804379      7.086768
  H      -2.940534      3.004392      8.389641
  C      -3.958707      3.298652      2.578355
  C      -4.901149      4.503162      2.499851
  C      -6.199858      4.313685      3.238096
  O      -6.885133      3.190411      2.635432
  C      -7.949880      2.718885      3.280087
  N      -8.394160      3.281147      4.385843
  C      -9.513445      2.741220      4.957522
  N     -10.242324      1.723369      4.529640
  C      -9.796238      1.146425      3.374843
  C     -10.528456      0.079592      2.795566
  C     -10.042542     -0.450541      1.633176
  C      -8.806943      0.045295      1.086624
  N      -8.088794      1.015315      1.605142
  C      -8.598338      1.585840      2.708717
  C      -2.688180     -1.107778      3.910342
  C      -1.964095     -0.533835      2.683248
  C      -2.064436     -1.437784      1.474098
  O      -1.762022     -0.716774      0.264250
  C      -2.694035      0.110429     -0.219390
  N      -3.892343      0.155037      0.304475
  C      -4.774617      1.042412     -0.234078
  N      -4.571197      1.889667     -1.227520
  C      -3.334163      1.843202     -1.791881
  C      -3.008027      2.703889     -2.875910
  C      -1.745443      2.637328     -3.419524
  C      -0.815574      1.717728     -2.877715
  N      -1.082478      0.893516     -1.862436
  C      -2.325920      0.953626     -1.329032
  C      -6.725779      1.085553      6.603773
  C      -6.842566     -0.267603      7.320527
  C      -7.930087     -1.127849      6.718458
  O      -7.468362     -1.439973      5.368720
  C      -8.257354     -2.216122      4.609070
  N      -9.406878     -2.682375      5.075331
  C     -10.152161     -3.431519      4.229467
  N      -9.865690     -3.779257      2.992991
  C      -8.678562     -3.297187      2.496854
  C      -8.285882     -3.581190      1.167293
  C      -7.109235     -3.042061      0.683640
  C      -6.330671     -2.207098      1.521868
  N      -6.656274     -1.921173      2.775456
  C      -7.810483     -2.471536      3.261564
  H      -3.023200      3.539055      2.033959
  H      -4.417644      2.442750      2.068981
  H      -4.419033      5.392477      2.921379
  H      -5.096152      4.712329      1.431068
  H      -6.844217      5.195975      3.152510
  H      -6.040256      4.102856      4.310080
  H      -9.839931      3.215377      5.885075
  H     -11.456090     -0.279133      3.280604
  H     -10.583336     -1.263382      1.147620
  H      -8.385810     -0.407697      0.201768
  H      -2.149331     -1.979810      4.313887
  H      -3.688819     -1.439353      3.615778
  H      -0.906294     -0.314974      2.905306
  H      -2.459670      0.418995      2.433149
  H      -3.057030     -1.867959      1.378466
  H      -1.325019     -2.233157      1.502918
  H      -5.765766      1.056685      0.235119
  H      -3.763229      3.392289     -3.253442
  H      -1.450209      3.280269     -4.259096
  H       0.191703      1.660044     -3.302926
  H      -7.142792      0.991432      5.598871
  H      -7.308560      1.851477      7.131107
  H      -5.887944     -0.799096      7.227177
  H      -7.050077     -0.145768      8.388996
  H      -8.897512     -0.606567      6.652145
  H      -8.078294     -2.063393      7.279706
  H     -11.098510     -3.820442      4.654894
  H      -8.932064     -4.205920      0.561618
  H      -6.772835     -3.240448     -0.333643
  H      -5.410778     -1.754324      1.144607
  N      -5.339243      0.615079      3.720563
  H      -6.026856      0.264929      3.034259
97
Coordinates from ORCA-job orca E -6477.642551186394
  N      -3.590445      2.953157      3.979294
  Mo     -4.219949      1.312026      4.870838
  N      -5.345232      1.549016      6.470358
  C      -4.778864      1.968853      7.751970
  C      -3.552142      2.826478      7.497701
  N      -2.731307      2.186443      6.441201
  C      -1.878194      3.159552      5.713778
  C      -2.738942      3.909498      4.701309
  C      -1.962357      1.023476      6.953801
  C      -1.641472      0.090310      5.796122
  N      -2.836658     -0.083376      4.965337
  H      -2.078995      4.441436      3.983589
  H      -3.359708      4.681210      5.198679
  H      -1.105771      2.589123      5.174161
  H      -1.373651      3.839848      6.420179
  H      -1.314955     -0.890482      6.200992
  H      -0.793818      0.479762      5.185737
  H      -2.605680      0.497633      7.683313
  H      -1.046249      1.354146      7.478096
  H      -5.529782      2.550528      8.314820
  H      -4.531127      1.089797      8.377911
  H      -3.873003      3.806861      7.111936
  H      -2.960944      2.986491      8.417733
  C      -3.953751      3.391603      2.623326
  C      -4.915080      4.583175      2.587958
  C      -6.206950      4.352658      3.334941
  O      -6.868441      3.223820      2.714212
  C      -7.936470      2.737437      3.328973
  N      -8.413709      3.305784      4.423145
  C      -9.534349      2.758756      4.951690
  N     -10.233357      1.734764      4.489194
  C      -9.749047      1.147398      3.346912
  C     -10.439708      0.076562      2.730663
  C      -9.914145     -0.472667      1.582813
  C      -8.678376      0.012079      1.087406
  N      -7.998554      0.995289      1.639065
  C      -8.548339      1.582634      2.728667
  C      -2.686897     -1.081474      3.892882
  C      -1.979399     -0.501365      2.660176
  C      -2.105058     -1.402573      1.453704
  O      -1.792795     -0.697056      0.236106
  C      -2.712193      0.140453     -0.248555
  N      -3.914353      0.214979      0.287541
  C      -4.784922      1.106822     -0.254066
  N      -4.572725      1.928394     -1.260120
  C      -3.335169      1.851079     -1.835944
  C      -3.005262      2.679512     -2.934052
  C      -1.747622      2.578152     -3.488435
  C      -0.823985      1.657445     -2.943931
  N      -1.092198      0.864001     -1.915820
  C      -2.332824      0.957040     -1.371554
  C      -6.724484      1.072718      6.572447
  C      -6.836697     -0.274985      7.286258
  C      -7.926902     -1.135985      6.694827
  O      -7.471024     -1.471087      5.352373
  C      -8.282775     -2.231100      4.604294
  N      -9.445456     -2.649994      5.078663
  C     -10.214260     -3.397804      4.251585
  N      -9.941142     -3.786161      3.024719
  C      -8.739980     -3.355434      2.520325
  C      -8.357407     -3.686757      1.200780
  C      -7.162150     -3.203550      0.710441
  C      -6.355022     -2.376021      1.530643
  N      -6.669970     -2.042936      2.772533
  C      -7.843995     -2.537948      3.266102
  H      -3.023950      3.662579      2.082673
  H      -4.408057      2.546129      2.093658
  H      -4.439046      5.468417      3.026172
  H      -5.127067      4.818587      1.531131
  H      -6.872556      5.223795      3.273300
  H      -6.032977      4.123083      4.399830
  H      -9.891149      3.238909      5.869082
  H     -11.367876     -0.273706      3.177494
  H     -10.422412     -1.292799      1.071553
  H      -8.224031     -0.452248      0.217212
  H      -2.139280     -1.952570      4.286388
  H      -3.685896     -1.419407      3.608890
  H      -0.919270     -0.288594      2.861980
  H      -2.469917      0.458018      2.422630
  H      -3.104523     -1.803186      1.368189
  H      -1.390394     -2.214596      1.483403
  H      -5.776983      1.145368      0.224632
  H      -3.756050      3.370529     -3.312732
  H      -1.453119      3.193950     -4.338293
  H       0.177654      1.571522     -3.377792
  H      -7.127972      0.972594      5.562041
  H      -7.321051      1.829293      7.092007
  H      -5.885240     -0.805629      7.192099
  H      -7.036072     -0.148924      8.351143
  H      -8.893579     -0.613982      6.623455
  H      -8.074899     -2.062494      7.265618
  H     -11.172142     -3.742634      4.683166
  H      -9.023847     -4.302120      0.608112
  H      -6.831141     -3.439109     -0.298761
  H      -5.416460     -1.968707      1.147637
  N      -5.312570      0.674370      3.690264
  H      -5.995762      0.354877      2.986620
97
Coordinates from ORCA-job orca E -6477.643959092596
  N      -3.572360      2.961368      3.980140
  Mo     -4.215933      1.313449      4.854510
  N      -5.352214      1.543768      6.448861
  C      -4.798494      1.963454      7.736670
  C      -3.563185      2.816282      7.493989
  N      -2.736081      2.175096      6.440434
  C      -1.872370      3.148084      5.722945
  C      -2.720576      3.907858      4.710819
  C      -1.975705      1.005173      6.950386
  C      -1.649954      0.077917      5.791491
  N      -2.837201     -0.086056      4.951637
  H      -2.053969      4.437585      4.001106
  H      -3.337663      4.681937      5.206406
  H      -1.099059      2.577144      5.185446
  H      -1.369103      3.824217      6.434190
  H      -1.331232     -0.905771      6.190437
  H      -0.798573      0.466383      5.191838
  H      -2.624258      0.476540      7.668935
  H      -1.063856      1.328829      7.483169
  H      -5.554614      2.551796      8.291686
  H      -4.563571      1.080851      8.367377
  H      -3.875819      3.802622      7.112932
  H      -2.978526      2.968855      8.418433
  C      -3.930459      3.416754      2.626702
  C      -4.889940      4.619743      2.601605
  C      -6.184286      4.388257      3.354680
  O      -6.849007      3.258425      2.732636
  C      -7.931743      2.780228      3.342601
  N      -8.416303      3.359367      4.428216
  C      -9.550414      2.821914      4.955349
  N     -10.254919      1.804924      4.497452
  C      -9.762751      1.202206      3.366842
  C     -10.456251      0.130334      2.760073
  C      -9.923018     -0.454819      1.628691
  C      -8.676787     -0.000189      1.141280
  N      -7.992989      0.999091      1.682203
  C      -8.550020      1.617652      2.753696
  C      -2.681185     -1.083661      3.886642
  C      -1.972508     -0.503950      2.657657
  C      -2.088054     -1.415799      1.440692
  O      -1.776815     -0.690899      0.224296
  C      -2.713066      0.141141     -0.252375
  N      -3.917133      0.202220      0.296020
  C      -4.802772      1.091379     -0.240228
  N      -4.603179      1.921872     -1.251549
  C      -3.364307      1.858264     -1.838336
  C      -3.051143      2.694827     -2.941967
  C      -1.802042      2.600617     -3.506524
  C      -0.867993      1.680313     -2.966961
  N      -1.115491      0.882282     -1.934383
  C      -2.347974      0.967758     -1.380129
  C      -6.737924      1.074614      6.537686
  C      -6.873532     -0.266634      7.276783
  C      -7.962320     -1.128919      6.674870
  O      -7.484539     -1.495155      5.347708
  C      -8.283369     -2.248701      4.589214
  N      -9.456422     -2.630804      5.035702
  C     -10.212997     -3.378860      4.196419
  N      -9.918831     -3.789783      2.981077
  C      -8.703787     -3.396215      2.506849
  C      -8.295195     -3.753660      1.202242
  C      -7.083890     -3.306399      0.742106
  C      -6.287366     -2.498457      1.580626
  N      -6.627287     -2.143414      2.809952
  C      -7.817085     -2.593610      3.270619
  H      -2.997096      3.689650      2.088037
  H      -4.387619      2.576200      2.091446
  H      -4.408511      5.505198      3.041882
  H      -5.102352      4.864073      1.546979
  H      -6.849634      5.263427      3.302843
  H      -6.008146      4.151826      4.417199
  H      -9.914595      3.309445      5.864843
  H     -11.392960     -0.200066      3.201814
  H     -10.432055     -1.279071      1.125690
  H      -8.215654     -0.494462      0.284497
  H      -2.126809     -1.944540      4.284782
  H      -3.678834     -1.431701      3.601712
  H      -0.910343     -0.281876      2.867203
  H      -2.468025      0.451525      2.419460
  H      -3.098443     -1.833419      1.357283
  H      -1.355997     -2.231324      1.457393
  H      -5.786004      1.121687      0.247278
  H      -3.811677      3.383970     -3.315950
  H      -1.524218      3.220954     -4.360480
  H       0.123443      1.598161     -3.408746
  H      -7.123373      0.955820      5.518133
  H      -7.343461      1.850997      7.033670
  H      -5.923540     -0.811697      7.208687
  H      -7.090261     -0.119500      8.340511
  H      -8.921154     -0.596055      6.573306
  H      -8.134259     -2.044710      7.258761
  H     -11.180059     -3.685387      4.600790
  H      -8.955463     -4.361059      0.596134
  H      -6.732393     -3.557700     -0.256724
  H      -5.333362     -2.121709      1.222517
  N      -5.298739      0.683377      3.661902
  H      -5.970826      0.357085      2.951117
97
Coordinates from ORCA-job orca E -6477.640089911553
  N      -3.590118      2.977562      4.008173
  Mo     -4.210913      1.326495      4.851611
  N      -5.332710      1.527223      6.441147
  C      -4.772768      1.941728      7.720054
  C      -3.553094      2.810621      7.491941
  N      -2.735068      2.199783      6.437417
  C      -1.896722      3.186909      5.739734
  C      -2.756090      3.928149      4.749742
  C      -1.957221      1.053617      6.921546
  C      -1.637121      0.144640      5.758701
  N      -2.816567     -0.047640      4.933846
  H      -2.112440      4.475054      4.057520
  H      -3.374545      4.675070      5.252172
  H      -1.128843      2.641340      5.199898
  H      -1.398106      3.863999      6.452134
  H      -1.300513     -0.820122      6.133764
  H      -0.819087      0.552085      5.168244
  H      -2.575711      0.510781      7.626652
  H      -1.055967      1.395076      7.449340
  H      -5.521781      2.507371      8.278081
  H      -4.527602      1.065085      8.328768
  H      -3.877127      3.785901      7.131810
  H      -2.964011      2.962646      8.409129
  C      -3.956887      3.429768      2.668340
  C      -4.911686      4.621467      2.655357
  C      -6.185001      4.381476      3.413167
  O      -6.849532      3.255656      2.794763
  C      -7.935756      2.787776      3.381441
  N      -8.411168      3.344620      4.469060
  C      -9.544705      2.810341      4.974817
  N     -10.258096      1.821234      4.492923
  C      -9.779621      1.237357      3.358461
  C     -10.488977      0.176133      2.726114
  C      -9.974694     -0.413782      1.588536
  C      -8.731254      0.029252      1.116942
  N      -8.029013      1.028843      1.683081
  C      -8.567902      1.647279      2.765431
  C      -2.644855     -1.068906      3.903509
  C      -1.934412     -0.522045      2.670657
  C      -2.041583     -1.436986      1.455919
  O      -1.745037     -0.710300      0.233045
  C      -2.691458      0.107738     -0.239478
  N      -3.890911      0.170423      0.325867
  C      -4.791974      1.042405     -0.212621
  N      -4.611173      1.852135     -1.239564
  C      -3.375459      1.786911     -1.842082
  C      -3.077826      2.604860     -2.962479
  C      -1.827281      2.512195     -3.540416
  C      -0.881693      1.609060     -2.997452
  N      -1.115436      0.827831     -1.950299
  C      -2.345326      0.914295     -1.383194
  C      -6.721172      1.053218      6.535547
  C      -6.866207     -0.298752      7.274663
  C      -7.967169     -1.150259      6.676276
  O      -7.500808     -1.507141      5.343047
  C      -8.299704     -2.238852      4.575642
  N      -9.478073     -2.626789      5.014991
  C     -10.232787     -3.372894      4.160530
  N      -9.926753     -3.772953      2.937272
  C      -8.704042     -3.367988      2.471030
  C      -8.277876     -3.708548      1.157826
  C      -7.054504     -3.245350      0.705152
  C      -6.267265     -2.450053      1.562278
  N      -6.625325     -2.115308      2.801992
  C      -7.823016     -2.570617      3.252258
  H      -3.036797      3.710031      2.138669
  H      -4.412241      2.592107      2.128185
  H      -4.419321      5.502646      3.093384
  H      -5.142497      4.865156      1.614919
  H      -6.852280      5.237795      3.374820
  H      -5.986000      4.151683      4.462793
  H      -9.899684      3.276428      5.888765
  H     -11.424603     -0.153253      3.154117
  H     -10.497202     -1.238019      1.068230
  H      -8.286850     -0.477662      0.252291
  H      -2.081766     -1.908024      4.329215
  H      -3.639013     -1.432310      3.623959
  H      -0.891044     -0.308621      2.897521
  H      -2.410332      0.417255      2.410114
  H      -3.047361     -1.878632      1.375730
  H      -1.293315     -2.238195      1.472333
  H      -5.762952      1.080753      0.284842
  H      -3.848199      3.281150     -3.337483
  H      -1.558586      3.120927     -4.407268
  H       0.111047      1.528961     -3.449116
  H      -7.105419      0.943280      5.518635
  H      -7.328914      1.829473      7.038227
  H      -5.915224     -0.853357      7.200911
  H      -7.083262     -0.155036      8.345444
  H      -8.927610     -0.614617      6.588225
  H      -8.138573     -2.068639      7.257332
  H     -11.199953     -3.674242      4.553568
  H      -8.932812     -4.314121      0.536303
  H      -6.688640     -3.475872     -0.302895
  H      -5.304203     -2.053994      1.207646
  N      -5.291042      0.680395      3.667658
  H      -5.961631      0.329184      2.967695
97
Coordinates from ORCA-job orca E -6477.641436182206
  N      -3.613272      2.958032      4.001388
  Mo     -4.220473      1.312172      4.874889
  N      -5.337222      1.524722      6.473662
  C      -4.781367      1.955752      7.754537
  C      -3.569642      2.834008      7.505660
  N      -2.747048      2.214551      6.447096
  C      -1.919986      3.205453      5.725210
  C      -2.792578      3.928567      4.725180
  C      -1.951830      1.074359      6.947255
  C      -1.627171      0.155056      5.791824
  N      -2.815955     -0.052865      4.969754
  H      -2.159272      4.474483      4.020827
  H      -3.421227      4.677204      5.220276
  H      -1.142728      2.659596      5.185882
  H      -1.428880      3.901341      6.426526
  H      -1.279099     -0.805174      6.180127
  H      -0.812225      0.564606      5.188309
  H      -2.564704      0.532049      7.667855
  H      -1.047319      1.428947      7.466013
  H      -5.541074      2.525506      8.313459
  H      -4.525032      1.080574      8.378624
  H      -3.905915      3.807358      7.136829
  H      -2.977743      2.998503      8.420194
  C      -3.970775      3.372705      2.649675
  C      -4.912589      4.578217      2.600872
  C      -6.186350      4.372383      3.376742
  O      -6.863224      3.233763      2.787065
  C      -7.947134      2.764023      3.393887
  N      -8.395857      3.310612      4.503015
  C      -9.521533      2.777155      5.029199
  N     -10.252555      1.802098      4.548212
  C      -9.806804      1.237759      3.387539
  C     -10.544303      0.202724      2.749644
  C     -10.065276     -0.350943      1.581818
  C      -8.830465      0.092636      1.085124
  N      -8.101193      1.057832      1.657232
  C      -8.604344      1.647916      2.770877
  C      -2.652870     -1.097282      3.936847
  C      -1.912603     -0.558374      2.693333
  C      -1.997740     -1.477901      1.480203
  O      -1.720739     -0.747890      0.246478
  C      -2.681402      0.050908     -0.220933
  N      -3.870917      0.098655      0.354003
  C      -4.790762      0.946009     -0.181921
  N      -4.642834      1.739950     -1.212719
  C      -3.419301      1.690159     -1.825700
  C      -3.150537      2.497739     -2.953053
  C      -1.894273      2.430531     -3.543366
  C      -0.924708      1.557336     -3.004896
  N      -1.138340      0.782368     -1.950518
  C      -2.366769      0.847842     -1.372061
  C      -6.722421      1.040745      6.576627
  C      -6.853244     -0.328363      7.311121
  C      -7.943621     -1.180010      6.694512
  O      -7.478792     -1.489971      5.346169
  C      -8.253097     -2.214114      4.548508
  N      -9.420344     -2.662196      4.966459
  C     -10.149064     -3.397460      4.074647
  N      -9.824646     -3.729828      2.832909
  C      -8.615010     -3.260222      2.388946
  C      -8.173374     -3.527914      1.061118
  C      -6.970970     -3.000877      0.633218
  C      -6.217623     -2.217041      1.528339
  N      -6.589341     -1.953986      2.784295
  C      -7.764936     -2.469848      3.210949
  H      -3.050084      3.625575      2.115348
  H      -4.426536      2.522446      2.133511
  H      -4.410085      5.472471      3.009804
  H      -5.142978      4.789875      1.553526
  H      -6.846177      5.240548      3.321843
  H      -5.986417      4.168199      4.430297
  H      -9.851495      3.232873      5.962651
  H     -11.474611     -0.129945      3.197526
  H     -10.609589     -1.148953      1.056449
  H      -8.416943     -0.393100      0.192039
  H      -2.110567     -1.956198      4.392429
  H      -3.656111     -1.454137      3.633483
  H      -0.879308     -0.350324      2.933531
  H      -2.370915      0.384104      2.411736
  H      -2.988913     -1.948534      1.409328
  H      -1.234686     -2.259843      1.495910
  H      -5.757491      0.971195      0.322121
  H      -3.937411      3.151856     -3.323801
  H      -1.637969      3.038271     -4.417033
  H       0.078825      1.501649     -3.467780
  H      -7.109905      0.942842      5.552436
  H      -7.338947      1.814439      7.095344
  H      -5.891262     -0.881261      7.232174
  H      -7.078293     -0.197235      8.393563
  H      -8.912067     -0.656357      6.628457
  H      -8.096108     -2.116162      7.252530
  H     -11.103178     -3.740802      4.448545
  H      -8.803380     -4.134469      0.406719
  H      -6.599192     -3.173749     -0.385291
  H      -5.277120     -1.763750      1.195657
  N      -5.298886      0.631121      3.709483
  H      -5.971585      0.235467      3.036212
97
Coordinates from ORCA-job orca E -6477.643344176719
  N      -3.604941      2.964609      4.006296
  Mo     -4.223307      1.321520      4.870478
  N      -5.342511      1.527284      6.464712
  C      -4.792219      1.957776      7.747906
  C      -3.577513      2.830753      7.509603
  N      -2.752614      2.211009      6.452028
  C      -1.917434      3.199814      5.736118
  C      -2.781470      3.931258      4.733868
  C      -1.967507      1.061756      6.953462
  C      -1.637296      0.140898      5.796964
  N      -2.822573     -0.049584      4.964634
  H      -2.139879      4.473628      4.029443
  H      -3.409698      4.688655      5.228232
  H      -1.138360      2.651155      5.197845
  H      -1.426449      3.894191      6.440988
  H      -1.302232     -0.829182      6.190469
  H      -0.806982      0.543050      5.197548
  H      -2.592594      0.522820      7.670770
  H      -1.063802      1.407805      7.479610
  H      -5.548837      2.529768      8.301059
  H      -4.545050      1.085893      8.369372
  H      -3.905643      3.806595      7.146384
  H      -2.989526      2.987858      8.427981
  C      -3.955138      3.394542      2.655632
  C      -4.896548      4.608645      2.615708
  C      -6.185472      4.404299      3.392902
  O      -6.863542      3.261961      2.801846
  C      -7.949336      2.796861      3.403189
  N      -8.401142      3.369279      4.504428
  C      -9.530376      2.842511      5.035050
  N     -10.263149      1.844906      4.565109
  C      -9.810225      1.259796      3.411840
  C     -10.543465      0.213243      2.788245
  C     -10.052831     -0.339177      1.627743
  C      -8.811883      0.102759      1.126237
  N      -8.090544      1.063804      1.687227
  C      -8.602423      1.667483      2.791510
  C      -2.660420     -1.081327      3.917910
  C      -1.923773     -0.528928      2.675010
  C      -1.999950     -1.468453      1.475780
  O      -1.733293     -0.740109      0.242817
  C      -2.697318      0.056515     -0.223937
  N      -3.882560      0.106817      0.351879
  C      -4.795898      0.954930     -0.184271
  N      -4.641766      1.747475     -1.216747
  C      -3.421212      1.695338     -1.832097
  C      -3.147504      2.500379     -2.962443
  C      -1.900938      2.426107     -3.555343
  C      -0.944036      1.549554     -3.016909
  N      -1.161982      0.777084     -1.959120
  C      -2.382192      0.848853     -1.377704
  C      -6.720585      1.029698      6.556093
  C      -6.856532     -0.332287      7.283333
  C      -7.945983     -1.180602      6.657953
  O      -7.469118     -1.504182      5.321781
  C      -8.250219     -2.237072      4.526307
  N      -9.431335     -2.674913      4.936777
  C     -10.162914     -3.405784      4.049289
  N      -9.829251     -3.745970      2.814900
  C      -8.606558     -3.296947      2.381017
  C      -8.156430     -3.592761      1.066680
  C      -6.940879     -3.097866      0.650716
  C      -6.181818     -2.318296      1.545467
  N      -6.561816     -2.030309      2.789704
  C      -7.750900     -2.513886      3.203804
  H      -3.029983      3.651995      2.124788
  H      -4.407424      2.549680      2.128754
  H      -4.390697      5.502063      3.028962
  H      -5.123115      4.831363      1.566965
  H      -6.848620      5.284487      3.333860
  H      -5.996188      4.194386      4.454998
  H      -9.862907      3.321243      5.964409
  H     -11.478881     -0.119063      3.241727
  H     -10.591299     -1.134370      1.112538
  H      -8.387041     -0.382631      0.239332
  H      -2.115769     -1.946710      4.359063
  H      -3.663826     -1.433300      3.620310
  H      -0.871353     -0.296091      2.907826
  H      -2.411271      0.418707      2.385073
  H      -2.994239     -1.947169      1.411956
  H      -1.221488     -2.248653      1.493110
  H      -5.771615      0.973826      0.321385
  H      -3.925019      3.157345     -3.332954
  H      -1.642616      3.031260     -4.431180
  H       0.050805      1.487903     -3.482412
  H      -7.098714      0.925920      5.535460
  H      -7.340672      1.793556      7.065745
  H      -5.896741     -0.883357      7.215242
  H      -7.087847     -0.201311      8.358569
  H      -8.907504     -0.650296      6.576532
  H      -8.116357     -2.109670      7.218359
  H     -11.131967     -3.740956      4.417831
  H      -8.791196     -4.200395      0.412640
  H      -6.563717     -3.294699     -0.357508
  H      -5.231217     -1.893736      1.223142
  N      -5.295809      0.647959      3.697575
  H      -5.967852      0.258169      3.021362
97
Coordinates from ORCA-job orca E -6477.642482168892
  N      -3.590575      2.968390      3.986322
  Mo     -4.211029      1.319525      4.861065
  N      -5.342545      1.529034      6.457434
  C      -4.801097      1.971581      7.747278
  C      -3.588350      2.844230      7.501336
  N      -2.748578      2.208327      6.447362
  C      -1.900047      3.191609      5.721028
  C      -2.756878      3.934603      4.702855
  C      -1.970563      1.045077      6.966640
  C      -1.623775      0.113022      5.812987
  N      -2.810806     -0.059370      4.966063
  H      -2.098357      4.462257      3.982648
  H      -3.386615      4.715305      5.191104
  H      -1.116808      2.624705      5.184237
  H      -1.408739      3.884238      6.427617
  H      -1.298111     -0.872258      6.225705
  H      -0.765100      0.503989      5.208643
  H      -2.617045      0.510951      7.690394
  H      -1.062720      1.379931      7.500898
  H      -5.564250      2.551537      8.298613
  H      -4.550920      1.101075      8.382600
  H      -3.918891      3.822101      7.115670
  H      -3.009650      3.012560      8.427637
  C      -3.944797      3.398515      2.631950
  C      -4.893743      4.604010      2.596400
  C      -6.171709      4.388137      3.369649
  O      -6.853334      3.248633      2.772422
  C      -7.951689      2.785501      3.382656
  N      -8.408894      3.374362      4.477073
  C      -9.550472      2.862625      5.021471
  N     -10.290380      1.857451      4.572483
  C      -9.829147      1.256488      3.429114
  C     -10.565870      0.206086      2.832769
  C     -10.063045     -0.353450      1.684705
  C      -8.809474      0.079004      1.172346
  N      -8.087157      1.034385      1.708386
  C      -8.608735      1.652397      2.795283
  C      -2.659072     -1.073211      3.931378
  C      -1.945734     -0.526427      2.705120
  C      -2.042085     -1.448172      1.495977
  O      -1.743004     -0.719558      0.267943
  C      -2.690325      0.094047     -0.215222
  N      -3.893742      0.150125      0.342285
  C      -4.804096      1.012161     -0.207543
  N      -4.636930      1.811128     -1.240051
  C      -3.397346      1.751422     -1.837775
  C      -3.127807      2.549929     -2.963674
  C      -1.879052      2.458602     -3.537420
  C      -0.903011      1.578365     -2.985144
  N      -1.118556      0.811235     -1.930910
  C      -2.351385      0.893830     -1.367037
  C      -6.718885      1.026460      6.546615
  C      -6.841207     -0.334697      7.261294
  C      -7.927633     -1.195699      6.641830
  O      -7.449913     -1.527585      5.305223
  C      -8.241670     -2.254388      4.516039
  N      -9.424393     -2.667051      4.932797
  C     -10.166629     -3.382332      4.054456
  N      -9.846701     -3.741831      2.826886
  C      -8.622758     -3.318415      2.385038
  C      -8.190421     -3.642395      1.075976
  C      -6.970652     -3.162036      0.647371
  C      -6.189421     -2.367700      1.526009
  N      -6.555738     -2.063092      2.767641
  C      -7.751177     -2.536730      3.193961
  H      -3.020004      3.660052      2.092379
  H      -4.393285      2.551194      2.106813
  H      -4.403635      5.497238      3.018348
  H      -5.115294      4.826974      1.541714
  H      -6.830364      5.262631      3.323258
  H      -5.979125      4.171921      4.429132
  H      -9.887228      3.355206      5.945672
  H     -11.511118     -0.116855      3.295467
  H     -10.602565     -1.145779      1.185714
  H      -8.375911     -0.415346      0.298363
  H      -2.109591     -1.928070      4.357430
  H      -3.664748     -1.419484      3.641748
  H      -0.903824     -0.295642      2.936616
  H      -2.433044      0.406425      2.434339
  H      -3.040660     -1.887031      1.415691
  H      -1.299665     -2.244322      1.519676
  H      -5.797060      1.035892      0.287442
  H      -3.922600      3.208250     -3.346017
  H      -1.634222      3.050945     -4.407907
  H       0.091473      1.500903     -3.434294
  H      -7.100294      0.918300      5.531610
  H      -7.338895      1.781485      7.055405
  H      -5.883303     -0.869037      7.181029
  H      -7.061078     -0.213470      8.329094
  H      -8.889191     -0.665620      6.556211
  H      -8.098165     -2.127583      7.208096
  H     -11.145363     -3.717576      4.432778
  H      -8.842334     -4.256780      0.439066
  H      -6.604964     -3.378949     -0.357720
  H      -5.234827     -1.954982      1.190819
  N      -5.276694      0.648072      3.679830
  H      -5.947017      0.269243      2.994830
97
Coordinates from ORCA-job orca E -6477.643173896375
  N      -3.604172      2.950910      3.980969
  Mo     -4.221506      1.311495      4.880653
  N      -5.346910      1.535527      6.481850
  C      -4.797248      1.976367      7.769971
  C      -3.579227      2.846191      7.509788
  N      -2.747024      2.205975      6.453010
  C      -1.905098      3.185631      5.716118
  C      -2.770252      3.921374      4.695224
  C      -1.964264      1.048310      6.973389
  C      -1.627213      0.113340      5.821039
  N      -2.820655     -0.066030      4.983179
  H      -2.113527      4.451173      3.971133
  H      -3.403776      4.698559      5.182739
  H      -1.122061      2.620241      5.178937
  H      -1.411798      3.880986      6.417216
  H      -1.297582     -0.866821      6.236371
  H      -0.775244      0.501907      5.208555
  H      -2.605165      0.516862      7.705504
  H      -1.051948      1.387807      7.500152
  H      -5.563138      2.561506      8.325787
  H      -4.544830      1.101275      8.412095
  H      -3.910538      3.826310      7.120686
  H      -2.992799      3.015548      8.431441
  C      -3.950622      3.370509      2.616025
  C      -4.898560      4.574043      2.559046
  C      -6.184783      4.368494      3.321448
  O      -6.864487      3.234871      2.722380
  C      -7.955837      2.765924      3.355723
  N      -8.405942      3.330612      4.462463
  C      -9.538103      2.812400      5.021206
  N     -10.274003      1.824769      4.576975
  C      -9.824954      1.242015      3.421151
  C     -10.565999      0.194036      2.826531
  C     -10.082469     -0.369042      1.664615
  C      -8.840274      0.074785      1.136751
  N      -8.110922      1.037656      1.670632
  C      -8.617090      1.642671      2.771389
  C      -2.668329     -1.076634      3.926766
  C      -1.946120     -0.520252      2.696695
  C      -2.035395     -1.453736      1.497577
  O      -1.740907     -0.738249      0.268044
  C      -2.689710      0.077081     -0.215105
  N      -3.898600      0.131259      0.337527
  C      -4.800557      1.000123     -0.207719
  N      -4.616935      1.811757     -1.232441
  C      -3.376817      1.751919     -1.826271
  C      -3.089405      2.563386     -2.945355
  C      -1.847675      2.467329     -3.516408
  C      -0.891290      1.572660     -2.968718
  N      -1.116174      0.797561     -1.921045
  C      -2.343707      0.883675     -1.359482
  C      -6.721257      1.034797      6.580154
  C      -6.827223     -0.331790      7.279041
  C      -7.907061     -1.195963      6.657743
  O      -7.433980     -1.499179      5.313934
  C      -8.224329     -2.239520      4.527880
  N      -9.389641     -2.674762      4.956601
  C     -10.134531     -3.397120      4.083073
  N      -9.831494     -3.743849      2.850887
  C      -8.625905     -3.293460      2.395066
  C      -8.210806     -3.589641      1.078012
  C      -7.009094     -3.070380      0.632551
  C      -6.227464     -2.259062      1.501434
  N      -6.577005     -1.978538      2.750084
  C      -7.754683     -2.497277      3.194965
  H      -3.015938      3.623554      2.078990
  H      -4.400616      2.522531      2.094882
  H      -4.411638      5.463785      2.979251
  H      -5.111382      4.790556      1.497467
  H      -6.841018      5.245308      3.257173
  H      -6.001948      4.155739      4.387341
  H      -9.869024      3.285252      5.952151
  H     -11.500727     -0.132870      3.300444
  H     -10.629547     -1.175619      1.166829
  H      -8.422503     -0.415269      0.251826
  H      -2.124236     -1.943689      4.344436
  H      -3.671529     -1.416031      3.635750
  H      -0.890844     -0.282084      2.923761
  H      -2.445468      0.423386      2.421890
  H      -3.031326     -1.896043      1.418067
  H      -1.287723     -2.246847      1.530951
  H      -5.794468      1.022716      0.284568
  H      -3.869409      3.232240     -3.324683
  H      -1.592957      3.067071     -4.381731
  H       0.092038      1.488487     -3.416030
  H      -7.116361      0.939374      5.567116
  H      -7.334052      1.782049      7.104310
  H      -5.865183     -0.854233      7.186186
  H      -7.040249     -0.225211      8.347644
  H      -8.876562     -0.678725      6.586995
  H      -8.058466     -2.137566      7.210342
  H     -11.099796     -3.757461      4.474394
  H      -8.859134     -4.202747      0.446653
  H      -6.656223     -3.264217     -0.379122
  H      -5.287350     -1.811049      1.153781
  N      -5.297479      0.632168      3.713017
  H      -5.976594      0.245880      3.042254
97
Coordinates from ORCA-job orca E -6477.640527605643
  N      -3.574912      2.961412      3.994106
  Mo     -4.213702      1.315633      4.867025
  N      -5.349471      1.536885      6.461990
  C      -4.798615      1.951611      7.751678
  C      -3.555568      2.802919      7.510381
  N      -2.731310      2.172818      6.453908
  C      -1.877138      3.151123      5.744443
  C      -2.731523      3.906117      4.735705
  C      -1.963261      1.009512      6.950791
  C      -1.639741      0.097262      5.786591
  N      -2.824571     -0.073620      4.952727
  H      -2.066506      4.444986      4.032042
  H      -3.356143      4.668256      5.232939
  H      -1.102104      2.593344      5.207379
  H      -1.377819      3.823333      6.457829
  H      -1.313794     -0.877284      6.172335
  H      -0.803705      0.494243      5.191619
  H      -2.602375      0.470214      7.661023
  H      -1.053444      1.335635      7.485815
  H      -5.560463      2.542350      8.304864
  H      -4.567302      1.063664      8.386114
  H      -3.868440      3.793458      7.135327
  H      -2.967064      2.947342      8.431949
  C      -3.915912      3.417252      2.624528
  C      -4.877710      4.629024      2.569200
  C      -6.188285      4.414012      3.325450
  O      -6.847492      3.269667      2.725360
  C      -7.950157      2.791561      3.347628
  N      -8.434358      3.370520      4.432983
  C      -9.579916      2.836060      4.971775
  N     -10.296006      1.826621      4.524209
  C      -9.810229      1.224267      3.393088
  C     -10.516268      0.174440      2.796130
  C      -9.996089     -0.427408      1.664702
  C      -8.748562     -0.001708      1.167869
  N      -8.048308      0.992610      1.698362
  C      -8.590759      1.623389      2.769446
  C      -2.663439     -1.074231      3.889225
  C      -1.950262     -0.512027      2.660981
  C      -2.060785     -1.429954      1.459008
  O      -1.767725     -0.713544      0.240224
  C      -2.715784      0.106583     -0.239736
  N      -3.904026      0.172085      0.308288
  C      -4.800127      1.051074     -0.229792
  N      -4.628561      1.864241     -1.243591
  C      -3.406436      1.795246     -1.831327
  C      -3.101579      2.626971     -2.940316
  C      -1.835752      2.546411     -3.509683
  C      -0.885368      1.639590     -2.968469
  N      -1.129918      0.843657     -1.930300
  C      -2.372709      0.919599     -1.371643
  C      -6.736343      1.068567      6.546546
  C      -6.873446     -0.278061      7.274049
  C      -7.956642     -1.136838      6.651296
  O      -7.471909     -1.481194      5.326437
  C      -8.264510     -2.246687      4.559778
  N      -9.434443     -2.653320      4.994771
  C     -10.183063     -3.416257      4.145318
  N      -9.878134     -3.811836      2.931210
  C      -8.663602     -3.384729      2.468131
  C      -8.239845     -3.709402      1.162698
  C      -7.028968     -3.224834      0.710170
  C      -6.245529     -2.412517      1.560135
  N      -6.599749     -2.083249      2.791846
  C      -7.789024     -2.569154      3.243569
  H      -2.964674      3.683723      2.092317
  H      -4.372479      2.579252      2.088923
  H      -4.397047      5.516414      2.999172
  H      -5.078862      4.866309      1.499655
  H      -6.859504      5.295661      3.247858
  H      -6.023872      4.192518      4.404828
  H      -9.942456      3.319229      5.881647
  H     -11.451310     -0.124691      3.241853
  H     -10.516202     -1.235593      1.168046
  H      -8.299469     -0.504715      0.311640
  H      -2.110708     -1.936603      4.292445
  H      -3.658914     -1.415029      3.604412
  H      -0.891084     -0.292907      2.879710
  H      -2.444920      0.437800      2.401874
  H      -3.063129     -1.855829      1.381548
  H      -1.320482     -2.233656      1.483126
  H      -5.745991      1.097644      0.255801
  H      -3.871054      3.307852     -3.315211
  H      -1.553263      3.170686     -4.368809
  H       0.123150      1.570320     -3.413914
  H      -7.118258      0.954307      5.524750
  H      -7.345817      1.840791      7.043733
  H      -5.919864     -0.818096      7.208336
  H      -7.099360     -0.143295      8.336712
  H      -8.915507     -0.607382      6.548970
  H      -8.132422     -2.057659      7.218503
  H     -11.153216     -3.747070      4.538227
  H      -8.887071     -4.310775      0.547592
  H      -6.667786     -3.447312     -0.291650
  H      -5.293004     -2.005689      1.209959
  N      -5.288309      0.669378      3.679978
  H      -5.964241      0.307454      2.994379
97
Coordinates from ORCA-job orca E -6477.642377077023
  N      -3.597429      2.947130      3.992036
  Mo     -4.220358      1.305395      4.879562
  N      -5.342096      1.539561      6.481000
  C      -4.774017      1.951987      7.761464
  C      -3.538666      2.811571      7.506755
  N      -2.724616      2.183138      6.444653
  C      -1.885806      3.164406      5.720908
  C      -2.756845      3.904451      4.721889
  C      -1.941547      1.031697      6.937083
  C      -1.632645      0.111673      5.776895
  N      -2.826723     -0.079711      4.964923
  H      -2.108143      4.449057      4.014246
  H      -3.380046      4.658176      5.222351
  H      -1.116328      2.610277      5.177456
  H      -1.380829      3.845267      6.422914
  H      -1.292676     -0.854866      6.160343
  H      -0.814673      0.513110      5.169475
  H      -2.560888      0.492614      7.659092
  H      -1.028212      1.372339      7.452925
  H      -5.528698      2.533535      8.326662
  H      -4.529689      1.064517      8.385833
  H      -3.861250      3.797376      7.134195
  H      -2.939985      2.963124      8.419523
  C      -3.945072      3.382414      2.621712
  C      -4.904984      4.591014      2.557039
  C      -6.213125      4.381471      3.311019
  O      -6.875643      3.238724      2.713973
  C      -7.964206      2.760700      3.339907
  N      -8.430828      3.328580      4.438520
  C      -9.566594      2.783591      4.982432
  N     -10.288701      1.772089      4.529188
  C      -9.822018      1.184658      3.382306
  C     -10.536221      0.143993      2.776516
  C     -10.035209     -0.433003      1.626047
  C      -8.798269      0.008451      1.116242
  N      -8.089936      0.992282      1.655789
  C      -8.613550      1.598000      2.749500
  C      -2.666281     -1.091299      3.907122
  C      -1.934992     -0.534825      2.676821
  C      -2.037145     -1.452255      1.463260
  O      -1.739102     -0.732308      0.241862
  C      -2.685399      0.089018     -0.231459
  N      -3.881179      0.147999      0.321801
  C      -4.777988      1.026069     -0.209311
  N      -4.598781      1.846650     -1.220017
  C      -3.371864      1.783907     -1.811957
  C      -3.066721      2.618974     -2.917113
  C      -1.811072      2.536342     -3.489140
  C      -0.868606      1.625759     -2.954591
  N      -1.107278      0.830164     -1.920850
  C      -2.340733      0.907491     -1.359823
  C      -6.730346      1.081730      6.578414
  C      -6.863307     -0.273379      7.296216
  C      -7.946282     -1.125565      6.668501
  O      -7.473645     -1.440902      5.331773
  C      -8.259839     -2.212390      4.565516
  N      -9.415330     -2.660245      5.014446
  C     -10.158167     -3.434505      4.166000
  N      -9.859240     -3.801792      2.938962
  C      -8.661550     -3.330346      2.460511
  C      -8.247462     -3.618825      1.140383
  C      -7.059577     -3.101125      0.676302
  C      -6.288435     -2.285596      1.526402
  N      -6.631814     -1.980005      2.768401
  C      -7.797680     -2.502396      3.234018
  H      -2.999187      3.642110      2.085189
  H      -4.402526      2.535869      2.097940
  H      -4.421800      5.479489      2.982685
  H      -5.107610      4.819894      1.490070
  H      -6.881429      5.261070      3.228706
  H      -6.046430      4.167170      4.387414
  H      -9.914107      3.257786      5.902540
  H     -11.462002     -0.164378      3.230591
  H     -10.561681     -1.229439      1.124282
  H      -8.364406     -0.472060      0.242717
  H      -2.123146     -1.954861      4.324930
  H      -3.664172     -1.432725      3.612925
  H      -0.881633     -0.324869      2.904671
  H      -2.411506      0.418640      2.418305
  H      -3.039633     -1.892148      1.382701
  H      -1.290635     -2.252109      1.483194
  H      -5.731806      1.066229      0.279907
  H      -3.831824      3.301470     -3.286854
  H      -1.531867      3.161118     -4.345440
  H       0.130927      1.554356     -3.402095
  H      -7.127352      0.982643      5.556884
  H      -7.327989      1.855933      7.093769
  H      -5.908002     -0.813319      7.221645
  H      -7.086778     -0.148480      8.364232
  H      -8.910830     -0.603284      6.585687
  H      -8.105860     -2.055319      7.220645
  H     -11.111860     -3.792949      4.569683
  H      -8.886119     -4.224486      0.524195
  H      -6.708288     -3.301892     -0.334745
  H      -5.356568     -1.854958      1.169448
  N      -5.310087      0.638589      3.716521
  H      -5.991288      0.250529      3.047370
97
Coordinates from ORCA-job orca E -6477.644072707023
  N      -3.594257      2.972745      4.008075
  Mo     -4.212627      1.318831      4.870256
  N      -5.340362      1.527417      6.468327
  C      -4.784625      1.943316      7.753924
  C      -3.556926      2.809928      7.513994
  N      -2.731277      2.190060      6.452634
  C      -1.890272      3.179490      5.739665
  C      -2.756883      3.926345      4.744136
  C      -1.948270      1.033755      6.944602
  C      -1.624056      0.121851      5.779949
  N      -2.813546     -0.060682      4.953700
  H      -2.108404      4.473889      4.041763
  H      -3.380424      4.679157      5.248073
  H      -1.116071      2.628810      5.194915
  H      -1.390735      3.859050      6.449045
  H      -1.286722     -0.851851      6.163158
  H      -0.794817      0.528443      5.180214
  H      -2.575023      0.488624      7.659118
  H      -1.039246      1.370796      7.471411
  H      -5.541720      2.518639      8.314089
  H      -4.540005      1.060159      8.374231
  H      -3.881743      3.794660      7.146573
  H      -2.967023      2.959675      8.433432
  C      -3.955478      3.424159      2.655609
  C      -4.920507      4.622662      2.624877
  C      -6.214202      4.388809      3.384003
  O      -6.872288      3.250159      2.774659
  C      -7.962908      2.785594      3.370838
  N      -8.445732      3.357235      4.459101
  C      -9.588159      2.825362      4.982018
  N     -10.303202      1.819283      4.517397
  C      -9.817948      1.223956      3.382124
  C     -10.525955      0.169319      2.769462
  C     -10.005866     -0.417411      1.630936
  C      -8.756492      0.026131      1.140133
  N      -8.055816      1.017853      1.687779
  C      -8.598183      1.632416      2.769725
  C      -2.654644     -1.077138      3.898130
  C      -1.935107     -0.518767      2.661752
  C      -2.039328     -1.447560      1.452508
  O      -1.745661     -0.726391      0.226333
  C      -2.691154      0.094266     -0.248518
  N      -3.877508      0.168815      0.314451
  C      -4.769597      1.045321     -0.223393
  N      -4.595410      1.847430     -1.248651
  C      -3.375690      1.769489     -1.850554
  C      -3.072892      2.586462     -2.971879
  C      -1.819248      2.491210     -3.553443
  C      -0.880631      1.583613     -3.012139
  N      -1.120628      0.802735     -1.963267
  C      -2.349750      0.893954     -1.392871
  C      -6.724636      1.054432      6.553267
  C      -6.863850     -0.296157      7.284571
  C      -7.949205     -1.147566      6.656740
  O      -7.472029     -1.478270      5.327157
  C      -8.265374     -2.220511      4.557725
  N      -9.437832     -2.632550      4.995668
  C     -10.190464     -3.388288      4.142205
  N      -9.886469     -3.774263      2.920622
  C      -8.670378     -3.342505      2.454852
  C      -8.248759     -3.665043      1.143995
  C      -7.037312     -3.186316      0.693554
  C      -6.252360     -2.386415      1.549974
  N      -6.604493     -2.058406      2.785491
  C      -7.792822     -2.534446      3.235616
  H      -3.022975      3.702629      2.121537
  H      -4.407323      2.582907      2.119266
  H      -4.435731      5.508856      3.059461
  H      -5.139089      4.864775      1.571746
  H      -6.888886      5.257223      3.326171
  H      -6.032417      4.163465      4.449257
  H      -9.948882      3.302280      5.896656
  H     -11.464065     -0.146387      3.211272
  H     -10.526010     -1.223503      1.123444
  H      -8.304896     -0.462050      0.276345
  H      -2.102768     -1.935787      4.316593
  H      -3.652102     -1.428916      3.610300
  H      -0.880554     -0.299930      2.880110
  H      -2.420270      0.433653      2.402107
  H      -3.046987     -1.891582      1.380980
  H      -1.286364     -2.249921      1.468878
  H      -5.722024      1.095791      0.273457
  H      -3.834587      3.267881     -3.345782
  H      -1.538953      3.104028     -4.422118
  H       0.120720      1.504237     -3.467424
  H      -7.102893      0.939312      5.525236
  H      -7.339401      1.830673      7.052712
  H      -5.911208     -0.843477      7.221098
  H      -7.092773     -0.159672      8.352382
  H      -8.907488     -0.617047      6.563922
  H      -8.122606     -2.071209      7.215377
  H     -11.156021     -3.711852      4.535691
  H      -8.900614     -4.273152      0.524404
  H      -6.679028     -3.409607     -0.311041
  H      -5.299603     -1.983783      1.201798
  N      -5.286688      0.657977      3.688882
  H      -5.960338      0.277175      3.007984
97
Coordinates from ORCA-job orca E -6477.642900937803
  N      -3.617284      2.948167      3.986918
  Mo     -4.227300      1.310007      4.875718
  N      -5.336731      1.526831      6.478083
  C      -4.772597      1.955301      7.753330
  C      -3.563424      2.827685      7.505959
  N      -2.748745      2.209052      6.444279
  C      -1.921970      3.194435      5.717612
  C      -2.793234      3.920115      4.707844
  C      -1.959273      1.065576      6.943470
  C      -1.632207      0.138219      5.787639
  N      -2.820187     -0.055977      4.962730
  H      -2.151565      4.459970      3.994557
  H      -3.425781      4.679388      5.201121
  H      -1.142409      2.643016      5.178811
  H      -1.430637      3.890484      6.418639
  H      -1.294377     -0.830413      6.187095
  H      -0.802500      0.534904      5.178768
  H      -2.579040      0.529688      7.668145
  H      -1.054708      1.414143      7.463142
  H      -5.519599      2.523772      8.311587
  H      -4.519606      1.087865      8.369322
  H      -3.896746      3.797544      7.142019
  H      -2.967747      2.988368      8.418997
  C      -3.964351      3.362207      2.623472
  C      -4.905002      4.586495      2.561441
  C      -6.196556      4.404407      3.353140
  O      -6.881213      3.249293      2.785258
  C      -7.975141      2.780280      3.412526
  N      -8.413659      3.360594      4.513978
  C      -9.541580      2.853034      5.062808
  N     -10.282950      1.871963      4.612278
  C      -9.847861      1.274076      3.459916
  C     -10.597377      0.230172      2.856914
  C     -10.126997     -0.342705      1.697446
  C      -8.890333      0.082178      1.178764
  N      -8.154589      1.040607      1.719018
  C      -8.646703      1.655700      2.820941
  C      -2.658053     -1.080154      3.927668
  C      -1.926063     -0.545182      2.692963
  C      -2.009434     -1.480498      1.505608
  O      -1.736671     -0.761971      0.274326
  C      -2.691049      0.037562     -0.205313
  N      -3.887518      0.081284      0.352969
  C      -4.798303      0.931756     -0.192711
  N      -4.634978      1.731902     -1.220457
  C      -3.399902      1.687084     -1.819489
  C      -3.125833      2.492953     -2.942631
  C      -1.874732      2.420212     -3.518166
  C      -0.907414      1.547867     -2.970116
  N      -1.128654      0.773213     -1.918505
  C      -2.359039      0.840031     -1.353343
  C      -6.718137      1.037938      6.576957
  C      -6.856485     -0.331501      7.281709
  C      -7.949157     -1.167794      6.648928
  O      -7.467350     -1.481844      5.305380
  C      -8.233362     -2.235518      4.494422
  N      -9.401529     -2.697243      4.895693
  C     -10.110770     -3.428196      3.998223
  N      -9.769432     -3.751023      2.764378
  C      -8.561541     -3.278744      2.338703
  C      -8.105389     -3.546447      1.023577
  C      -6.904181     -3.006269      0.610174
  C      -6.165302     -2.214203      1.508973
  N      -6.552991     -1.958128      2.755901
  C      -7.728433     -2.487301      3.168098
  H      -3.031645      3.605963      2.082681
  H      -4.420821      2.508518      2.111632
  H      -4.399761      5.491025      2.957687
  H      -5.126164      4.790656      1.501748
  H      -6.855631      5.293221      3.280602
  H      -6.009957      4.213455      4.421989
  H      -9.862152      3.340008      5.988273
  H     -11.531756     -0.092664      3.324823
  H     -10.682613     -1.152738      1.196074
  H      -8.482962     -0.424137      0.295783
  H      -2.114089     -1.937629      4.360536
  H      -3.658795     -1.419057      3.641059
  H      -0.876241     -0.315516      2.928916
  H      -2.415131      0.392825      2.395144
  H      -2.998794     -1.943549      1.436823
  H      -1.242799     -2.260539      1.534970
  H      -5.800688      0.937047      0.303186
  H      -3.913378      3.145119     -3.321709
  H      -1.622654      3.021027     -4.387003
  H       0.088316      1.485612     -3.421256
  H      -7.106167      0.948803      5.563695
  H      -7.327491      1.795258      7.098741
  H      -5.898933     -0.879649      7.199035
  H      -7.084553     -0.220271      8.355282
  H      -8.907715     -0.626894      6.570440
  H      -8.128496     -2.104970      7.203934
  H     -11.068270     -3.779956      4.359029
  H      -8.724686     -4.162792      0.366647
  H      -6.522425     -3.174506     -0.399693
  H      -5.224601     -1.745035      1.187791
  N      -5.306958      0.615189      3.723622
  H      -5.992131      0.200704      3.076459
97
Coordinates from ORCA-job orca E -6477.643326414274
  N      -3.604394      2.975325      4.007790
  Mo     -4.201515      1.324528      4.874222
  N      -5.321357      1.515231      6.472801
  C      -4.784196      1.955856      7.767544
  C      -3.572030      2.834769      7.520384
  N      -2.737377      2.218105      6.457694
  C      -1.912485      3.214115      5.737306
  C      -2.783963      3.945318      4.731088
  C      -1.940399      1.071950      6.957856
  C      -1.600292      0.160689      5.794058
  N      -2.785406     -0.031688      4.961349
  H      -2.142254      4.487766      4.018200
  H      -3.419575      4.706820      5.227848
  H      -1.126347      2.668929      5.196112
  H      -1.428484      3.909536      6.445285
  H      -1.258438     -0.806673      6.185433
  H      -0.771822      0.567573      5.193641
  H      -2.564426      0.525665      7.678482
  H      -1.036657      1.420674      7.486369
  H      -5.559418      2.543142      8.320110
  H      -4.533505      1.075923      8.412454
  H      -3.908672      3.814798      7.150263
  H      -2.988390      2.995825      8.443854
  C      -3.969428      3.405701      2.662127
  C      -4.922737      4.598337      2.639376
  C      -6.183899      4.367232      3.411753
  O      -6.865805      3.241453      2.799080
  C      -7.971138      2.783895      3.412203
  N      -8.417006      3.367831      4.513210
  C      -9.558919      2.860144      5.049897
  N     -10.307536      1.869813      4.587172
  C      -9.858757      1.276353      3.435988
  C     -10.604844      0.238105      2.822900
  C     -10.117328     -0.325513      1.669403
  C      -8.871491      0.091278      1.167382
  N      -8.138053      1.045112      1.716554
  C      -8.642854      1.664416      2.810233
  C      -2.628364     -1.059696      3.921339
  C      -1.907661     -0.516852      2.679139
  C      -2.005175     -1.463688      1.498331
  O      -1.724908     -0.758057      0.262945
  C      -2.689262      0.039650     -0.224605
  N      -3.889296      0.094126      0.335440
  C      -4.807113      0.944950     -0.217701
  N      -4.638970      1.741095     -1.256290
  C      -3.401987      1.683395     -1.857213
  C      -3.122598      2.484227     -2.991850
  C      -1.875962      2.394827     -3.569103
  C      -0.915247      1.512580     -3.011844
  N      -1.137574      0.744345     -1.949520
  C      -2.363008      0.827916     -1.382648
  C      -6.705193      1.024029      6.559248
  C      -6.852103     -0.346377      7.260992
  C      -7.952436     -1.179634      6.633984
  O      -7.473113     -1.505212      5.294154
  C      -8.255718     -2.237099      4.489282
  N      -9.439336     -2.675218      4.890564
  C     -10.163346     -3.387942      3.998221
  N      -9.822684     -3.726020      2.768839
  C      -8.598605     -3.282444      2.346426
  C      -8.144029     -3.588497      1.042172
  C      -6.924211     -3.093532      0.634149
  C      -6.164643     -2.300780      1.528147
  N      -6.553669     -2.012052      2.766286
  C      -7.747935     -2.501887      3.172544
  H      -3.054036      3.676023      2.126209
  H      -4.413450      2.560660      2.132973
  H      -4.431305      5.487281      3.064433
  H      -5.159773      4.825422      1.596551
  H      -6.844534      5.228892      3.383588
  H      -5.973437      4.141859      4.455098
  H      -9.887070      3.349674      5.977842
  H     -11.546164     -0.079480      3.278801
  H     -10.665271     -1.123266      1.159555
  H      -8.453487     -0.416757      0.287265
  H      -2.079932     -1.920765      4.356042
  H      -3.632969     -1.408710      3.632992
  H      -0.848834     -0.278007      2.897710
  H      -2.409707      0.425079      2.387817
  H      -3.003287     -1.908009      1.433599
  H      -1.250799     -2.255368      1.532270
  H      -5.792684      0.967205      0.277517
  H      -3.906432      3.143835     -3.377332
  H      -1.622334      2.990101     -4.446377
  H       0.067377      1.431963     -3.463568
  H      -7.082271      0.936788      5.545024
  H      -7.320309      1.779522      7.076095
  H      -5.900664     -0.898475      7.175051
  H      -7.075748     -0.235510      8.333312
  H      -8.904524     -0.630100      6.552333
  H      -8.142776     -2.113832      7.195029
  H     -11.145343     -3.743608      4.361279
  H      -8.776212     -4.197342      0.390054
  H      -6.541672     -3.293467     -0.367713
  H      -5.208156     -1.873198      1.212713
  N      -5.262025      0.630658      3.703153
  H      -5.930659      0.207203      3.046372
97
Coordinates from ORCA-job orca E -6477.641926249059
  N      -3.599231      2.986309      4.019156
  Mo     -4.206554      1.329424      4.876502
  N      -5.344507      1.515043      6.467855
  C      -4.806266      1.946090      7.761118
  C      -3.592512      2.830726      7.526642
  N      -2.745859      2.211873      6.471855
  C      -1.906747      3.208294      5.759069
  C      -2.771836      3.949870      4.755142
  C      -1.955203      1.055885      6.979579
  C      -1.607277      0.143449      5.818201
  N      -2.794679     -0.039791      4.974852
  H      -2.118882      4.496090      4.049103
  H      -3.405154      4.710577      5.251713
  H      -1.123072      2.661391      5.218858
  H      -1.417392      3.896311      6.469895
  H      -1.268556     -0.835724      6.213107
  H      -0.763948      0.553382      5.221355
  H      -2.592541      0.504880      7.694032
  H      -1.049031      1.397761      7.517831
  H      -5.578851      2.516579      8.315114
  H      -4.553367      1.067437      8.391134
  H      -3.929213      3.812752      7.149920
  H      -3.015386      2.993981      8.454302
  C      -3.963073      3.443105      2.669024
  C      -4.933197      4.637889      2.650069
  C      -6.231401      4.396989      3.414047
  O      -6.893414      3.262958      2.804885
  C      -7.978765      2.810842      3.395629
  N      -8.448812      3.369886      4.492713
  C      -9.589377      2.842331      5.024063
  N     -10.315323      1.841808      4.563045
  C      -9.840916      1.266817      3.417099
  C     -10.564319      0.208603      2.809563
  C     -10.054214     -0.351222      1.657294
  C      -8.804111      0.103777      1.146962
  N      -8.091480      1.081893      1.695376
  C      -8.621005      1.688104      2.791007
  C      -2.643965     -1.067587      3.923446
  C      -1.918362     -0.518640      2.680936
  C      -2.038447     -1.449959      1.465199
  O      -1.723052     -0.748867      0.225091
  C      -2.660861      0.081634     -0.250002
  N      -3.851855      0.183318      0.342071
  C      -4.744250      1.066254     -0.192725
  N      -4.567105      1.850619     -1.241779
  C      -3.350523      1.740976     -1.872896
  C      -3.071048      2.521164     -3.018497
  C      -1.847920      2.378879     -3.624925
  C      -0.902252      1.468759     -3.086733
  N      -1.116713      0.723124     -2.016236
  C      -2.325980      0.854640     -1.419921
  C      -6.717163      1.012994      6.543450
  C      -6.838911     -0.344577      7.250706
  C      -7.919702     -1.204911      6.620528
  O      -7.440509     -1.517427      5.289993
  C      -8.228160     -2.232049      4.520875
  N      -9.395308     -2.646360      4.961995
  C     -10.148187     -3.381503      4.105066
  N      -9.851265     -3.756144      2.876218
  C      -8.638983     -3.320212      2.407217
  C      -8.229626     -3.651794      1.093157
  C      -7.019727     -3.173573      0.643147
  C      -6.221738     -2.361530      1.503376
  N      -6.569026     -2.037819      2.743492
  C      -7.756393     -2.516695      3.193662
  H      -3.033532      3.731217      2.135662
  H      -4.409263      2.603574      2.125981
  H      -4.449513      5.517939      3.090332
  H      -5.155043      4.893530      1.594619
  H      -6.912003      5.272487      3.357730
  H      -6.047964      4.158315      4.487934
  H      -9.939486      3.309206      5.947542
  H     -11.503340     -0.122312      3.267068
  H     -10.580987     -1.149924      1.152467
  H      -8.360920     -0.379308      0.264219
  H      -2.100337     -1.936087      4.360331
  H      -3.651745     -1.422099      3.621611
  H      -0.871755     -0.310674      2.902981
  H      -2.381607      0.431993      2.416066
  H      -3.050476     -1.860656      1.390509
  H      -1.322689     -2.264026      1.493500
  H      -5.694143      1.139027      0.330529
  H      -3.838498      3.206201     -3.388810
  H      -1.595494      2.957194     -4.511569
  H       0.072388      1.351388     -3.562582
  H      -7.092195      0.900697      5.524385
  H      -7.337083      1.765884      7.047399
  H      -5.883859     -0.873283      7.175665
  H      -7.059174     -0.226795      8.314929
  H      -8.880006     -0.681623      6.534705
  H      -8.088134     -2.137995      7.170043
  H     -11.123834     -3.740527      4.507476
  H      -8.888659     -4.261845      0.471297
  H      -6.670722     -3.400700     -0.364406
  H      -5.271805     -1.965379      1.158856
  N      -5.262184      0.644731      3.689751
  H      -5.917256      0.221524      3.015299
97
Coordinates from ORCA-job orca E -6477.643557972429
  N      -3.605900      2.977369      4.002831
  Mo     -4.201873      1.318649      4.875901
  N      -5.329245      1.521984      6.476218
  C      -4.770756      1.944312      7.760017
  C      -3.559353      2.830280      7.513723
  N      -2.723855      2.211021      6.452113
  C      -1.890934      3.206682      5.722237
  C      -2.769540      3.946321      4.724541
  C      -1.925881      1.056983      6.955763
  C      -1.588512      0.135150      5.796404
  N      -2.788334     -0.052666      4.966991
  H      -2.123059      4.494193      4.008726
  H      -3.399488      4.706706      5.226657
  H      -1.113458      2.654371      5.172978
  H      -1.390669      3.897236      6.422907
  H      -1.243640     -0.849066      6.198906
  H      -0.743322      0.543810      5.183730
  H      -2.554264      0.506957      7.681958
  H      -1.012589      1.402443      7.479212
  H      -5.529434      2.503844      8.326983
  H      -4.507968      1.067071      8.374465
  H      -3.901025      3.810768      7.138497
  H      -2.970464      2.994398      8.433152
  C      -3.985690      3.423251      2.657673
  C      -4.960787      4.605372      2.640833
  C      -6.246248      4.355940      3.401330
  O      -6.903807      3.220878      2.790093
  C      -7.998664      2.766083      3.383411
  N      -8.477456      3.327227      4.478464
  C      -9.625271      2.803840      5.001355
  N     -10.348775      1.808169      4.534316
  C      -9.868326      1.224235      3.391869
  C     -10.587232      0.173195      2.778197
  C     -10.071377     -0.395515      1.630480
  C      -8.817639      0.059898      1.129576
  N      -8.109357      1.035382      1.680911
  C      -8.644032      1.635380      2.774397
  C      -2.635951     -1.070866      3.921403
  C      -1.918278     -0.520388      2.686699
  C      -2.029032     -1.459805      1.469314
  O      -1.718022     -0.747688      0.233067
  C      -2.651082      0.086282     -0.239311
  N      -3.839644      0.182879      0.340055
  C      -4.721333      1.070885     -0.192736
  N      -4.537987      1.865156     -1.227022
  C      -3.322858      1.762221     -1.844577
  C      -3.024868      2.560385     -2.974643
  C      -1.792494      2.431049     -3.569541
  C      -0.860526      1.513619     -3.034163
  N      -1.090585      0.752657     -1.978236
  C      -2.306288      0.872970     -1.393873
  C      -6.706955      1.038821      6.561714
  C      -6.829523     -0.318258      7.272938
  C      -7.914873     -1.168810      6.640737
  O      -7.449430     -1.472221      5.303609
  C      -8.250421     -2.208674      4.537861
  N      -9.410061     -2.623923      4.988585
  C     -10.170956     -3.377838      4.139223
  N      -9.885800     -3.759869      2.911570
  C      -8.681671     -3.317640      2.430403
  C      -8.279681     -3.629527      1.109782
  C      -7.076656     -3.132682      0.643252
  C      -6.280098     -2.322752      1.493323
  N      -6.617263     -2.005210      2.736749
  C      -7.796361     -2.501517      3.204082
  H      -3.063993      3.713781      2.116295
  H      -4.432324      2.577425      2.122188
  H      -4.482551      5.486954      3.081752
  H      -5.187286      4.854226      1.591013
  H      -6.926699      5.218608      3.349456
  H      -6.056564      4.124206      4.467801
  H      -9.982660      3.273536      5.921357
  H     -11.527114     -0.144696      3.225239
  H     -10.596973     -1.190745      1.122179
  H      -8.368556     -0.412762      0.255223
  H      -2.084736     -1.924735      4.346316
  H      -3.637509     -1.427065      3.630708
  H      -0.866149     -0.298990      2.905159
  H      -2.394497      0.426937      2.431767
  H      -3.045553     -1.893877      1.397090
  H      -1.289244     -2.271342      1.488788
  H      -5.677519      1.136408      0.320255
  H      -3.779711      3.251141     -3.344079
  H      -1.520743      3.025766     -4.445027
  H       0.128908      1.409686     -3.501135
  H      -7.092717      0.928471      5.535503
  H      -7.319903      1.803732      7.071778
  H      -5.875164     -0.854255      7.194937
  H      -7.046913     -0.198427      8.340941
  H      -8.877383     -0.644826      6.563581
  H      -8.077171     -2.102433      7.182721
  H     -11.130420     -3.714838      4.546049
  H      -8.937784     -4.234359      0.495790
  H      -6.732440     -3.346916     -0.369162
  H      -5.335555     -1.913934      1.135520
  N      -5.272210      0.623471      3.709183
  H      -5.937770      0.189200      3.047278
97
Coordinates from ORCA-job orca E -6477.643917173858
  N      -3.599827      2.965028      3.997514
  Mo     -4.198090      1.305374      4.872955
  N      -5.322570      1.511098      6.478808
  C      -4.772725      1.941007      7.765617
  C      -3.549100      2.813907      7.516026
  N      -2.722411      2.197389      6.449887
  C      -1.895726      3.191804      5.726179
  C      -2.770476      3.928681      4.726440
  C      -1.927693      1.052796      6.938367
  C      -1.598165      0.139088      5.772782
  N      -2.781349     -0.055842      4.955647
  H      -2.129344      4.475949      4.016679
  H      -3.400301      4.681489      5.229857
  H      -1.117493      2.642160      5.178793
  H      -1.401923      3.881317      6.432022
  H      -1.251509     -0.826497      6.152700
  H      -0.781808      0.547255      5.170163
  H      -2.540907      0.507141      7.656010
  H      -1.026721      1.401075      7.458004
  H      -5.534117      2.522799      8.323009
  H      -4.524814      1.060212      8.396194
  H      -3.880731      3.797667      7.148351
  H      -2.958201      2.968915      8.434418
  C      -3.974073      3.407317      2.645737
  C      -4.944426      4.605870      2.622745
  C      -6.220296      4.371340      3.408076
  O      -6.884439      3.221309      2.813702
  C      -7.989658      2.773724      3.400857
  N      -8.468603      3.363418      4.481719
  C      -9.620667      2.861415      5.000689
  N     -10.347343      1.869050      4.539519
  C      -9.867497      1.255952      3.410664
  C     -10.590637      0.206254      2.803433
  C     -10.077124     -0.393747      1.668073
  C      -8.818691      0.038216      1.176677
  N      -8.106283      1.016251      1.720134
  C      -8.640781      1.635630      2.799779
  C      -2.613034     -1.072720      3.910007
  C      -1.915170     -0.518536      2.664537
  C      -2.033407     -1.449016      1.475781
  O      -1.746462     -0.731391      0.246698
  C      -2.679981      0.092059     -0.233216
  N      -3.868843      0.169761      0.328159
  C      -4.757894      1.042497     -0.219081
  N      -4.584509      1.833696     -1.250580
  C      -3.354265      1.755837     -1.851975
  C      -3.058929      2.556410     -2.978998
  C      -1.805339      2.455176     -3.556730
  C      -0.859339      1.558047     -3.006383
  N      -1.097686      0.789674     -1.952141
  C      -2.328048      0.886008     -1.385288
  C      -6.709101      1.035281      6.556192
  C      -6.860117     -0.322620      7.283251
  C      -7.953766     -1.152048      6.641665
  O      -7.475603     -1.473638      5.306215
  C      -8.266767     -2.206224      4.522396
  N      -9.449884     -2.632228      4.946985
  C     -10.192401     -3.375816      4.080955
  N      -9.869762     -3.744768      2.859275
  C      -8.647208     -3.310540      2.408929
  C      -8.211480     -3.637189      1.103961
  C      -6.999053     -3.164569      0.668852
  C      -6.225430     -2.368457      1.533485
  N      -6.590139     -2.038301      2.765179
  C      -7.780260     -2.508722      3.201821
  H      -3.050097      3.687311      2.099758
  H      -4.421441      2.558460      2.117998
  H      -4.460170      5.507038      3.042520
  H      -5.177050      4.833555      1.570578
  H      -6.895678      5.236520      3.364210
  H      -6.021845      4.158119      4.467500
  H      -9.977062      3.353798      5.910785
  H     -11.538823     -0.104543      3.247133
  H     -10.612910     -1.209519      1.162442
  H      -8.370688     -0.458499      0.317066
  H      -2.046103     -1.922297      4.317972
  H      -3.602929     -1.427554      3.643278
  H      -0.856075     -0.296265      2.862972
  H      -2.417521      0.431976      2.397579
  H      -3.037907     -1.883633      1.416552
  H      -1.284033     -2.252639      1.493761
  H      -5.739906      1.083568      0.279171
  H      -3.832906      3.227064     -3.359771
  H      -1.540605      3.048551     -4.427740
  H       0.129977      1.468072     -3.457033
  H      -7.073688      0.922609      5.519680
  H      -7.337120      1.812977      7.052188
  H      -5.908388     -0.885016      7.217601
  H      -7.095390     -0.192648      8.356110
  H      -8.905582     -0.602893      6.551599
  H      -8.144708     -2.080527      7.191781
  H     -11.158936     -3.691910      4.460624
  H      -8.860823     -4.266833      0.479135
  H      -6.633620     -3.394436     -0.330352
  H      -5.269187     -1.958923      1.193710
  N      -5.263878      0.607959      3.705811
  H      -5.938338      0.181840      3.051746
97
Coordinates from ORCA-job orca E -6477.644071699066
  N      -3.623143      2.968234      4.007886
  Mo     -4.209238      1.315591      4.884778
  N      -5.325544      1.508803      6.488228
  C      -4.768549      1.930704      7.769978
  C      -3.567507      2.815833      7.530328
  N      -2.742113      2.214364      6.465298
  C      -1.928873      3.213641      5.745853
  C      -2.810229      3.936767      4.743732
  C      -1.936739      1.077928      6.959173
  C      -1.596020      0.169757      5.794463
  N      -2.783941     -0.032761      4.966025
  H      -2.177961      4.491729      4.040536
  H      -3.450068      4.675749      5.245028
  H      -1.144968      2.677415      5.202450
  H      -1.445252      3.905693      6.453565
  H      -1.242853     -0.794335      6.184129
  H      -0.773713      0.584378      5.189924
  H      -2.551811      0.525447      7.678828
  H      -1.034873      1.431408      7.485846
  H      -5.525388      2.489788      8.331734
  H      -4.506205      1.059188      8.383657
  H      -3.913151      3.785377      7.170421
  H      -2.975988      2.975050      8.447345
  C      -3.986532      3.397233      2.650035
  C      -4.946411      4.600893      2.608640
  C      -6.216121      4.387089      3.399615
  O      -6.892477      3.239609      2.816089
  C      -7.993580      2.780541      3.430365
  N      -8.438983      3.364976      4.528902
  C      -9.578870      2.852170      5.066658
  N     -10.323826      1.859246      4.607413
  C      -9.879158      1.262298      3.456827
  C     -10.622823      0.229438      2.845093
  C     -10.143613     -0.344116      1.688044
  C      -8.904925      0.074437      1.179836
  N      -8.172177      1.034110      1.727140
  C      -8.669772      1.646686      2.828117
  C      -2.622733     -1.067412      3.920218
  C      -1.895177     -0.529992      2.672859
  C      -1.992411     -1.479498      1.493168
  O      -1.717417     -0.779907      0.254521
  C      -2.676024      0.020473     -0.234498
  N      -3.868585      0.088083      0.327445
  C      -4.776562      0.942786     -0.226749
  N      -4.609950      1.730106     -1.267777
  C      -3.379371      1.660453     -1.870129
  C      -3.091177      2.457847     -3.007321
  C      -1.839928      2.364027     -3.586050
  C      -0.889384      1.477356     -3.026832
  N      -1.120611      0.711864     -1.962373
  C      -2.345496      0.802805     -1.394775
  C      -6.709909      1.029344      6.577406
  C      -6.855941     -0.341723      7.276768
  C      -7.952789     -1.171936      6.642083
  O      -7.474562     -1.476754      5.296371
  C      -8.242253     -2.214422      4.490945
  N      -9.408879     -2.678443      4.898181
  C     -10.121161     -3.406555      4.006264
  N      -9.785180     -3.731444      2.773552
  C      -8.579967     -3.256296      2.341393
  C      -8.131660     -3.529629      1.026194
  C      -6.930603     -2.990877      0.606584
  C      -6.184230     -2.195282      1.499432
  N      -6.567758     -1.932045      2.744961
  C      -7.743279     -2.460925      3.163698
  H      -3.060029      3.664160      2.109735
  H      -4.434718      2.548710      2.129666
  H      -4.452996      5.501579      3.016580
  H      -5.180353      4.815666      1.555509
  H      -6.882230      5.255116      3.352970
  H      -6.008458      4.185657      4.454473
  H      -9.906960      3.339619      5.990499
  H     -11.559653     -0.085979      3.303967
  H     -10.692607     -1.142405      1.179906
  H      -8.490035     -0.424695      0.301185
  H      -2.076407     -1.930780      4.358136
  H      -3.623315     -1.417394      3.627632
  H      -0.840465     -0.305102      2.892568
  H      -2.387414      0.415935      2.380356
  H      -2.990476     -1.933659      1.433824
  H      -1.229540     -2.269125      1.527849
  H      -5.751305      0.980475      0.272292
  H      -3.867521      3.120896     -3.394380
  H      -1.576359      2.958169     -4.465537
  H       0.099821      1.394407     -3.479455
  H      -7.090845      0.943561      5.560347
  H      -7.320341      1.787173      7.096778
  H      -5.905090     -0.892431      7.187854
  H      -7.079940     -0.234706      8.350250
  H      -8.906733     -0.626098      6.568215
  H      -8.136628     -2.112139      7.190358
  H     -11.078456     -3.764525      4.373051
  H      -8.758467     -4.156761      0.375794
  H      -6.554056     -3.165019     -0.403041
  H      -5.237132     -1.724347      1.173584
  N      -5.270902      0.604019      3.725858
  H      -5.947825      0.158415      3.090197
97
Coordinates from ORCA-job orca E -6477.642843714812
  N      -3.633598      2.970012      4.005270
  Mo     -4.207623      1.319865      4.884618
  N      -5.303120      1.520298      6.493997
  C      -4.737101      1.951469      7.772841
  C      -3.539275      2.844321      7.510650
  N      -2.720154      2.232832      6.437212
  C      -1.914072      3.234192      5.694623
  C      -2.809640      3.953614      4.709526
  C      -1.905595      1.093524      6.928609
  C      -1.580062      0.173262      5.768241
  N      -2.782529     -0.032607      4.958231
  H      -2.187775      4.504411      3.988166
  H      -3.439256      4.707940      5.215819
  H      -1.138719      2.690852      5.137972
  H      -1.415969      3.939680      6.384164
  H      -1.224890     -0.798077      6.164326
  H      -0.756714      0.585436      5.148165
  H      -2.514431      0.542131      7.663375
  H      -0.992261      1.452693      7.437433
  H      -5.496017      2.518856      8.345729
  H      -4.467276      1.074200      8.392976
  H      -3.890191      3.817382      7.149269
  H      -2.940448      3.012414      8.421078
  C      -4.016895      3.386167      2.664873
  C      -4.975307      4.581679      2.641555
  C      -6.253174      4.357994      3.425013
  O      -6.932434      3.218772      2.830819
  C      -8.032536      2.760486      3.449002
  N      -8.471016      3.317668      4.561461
  C      -9.607262      2.810401      5.100976
  N     -10.354522      1.845393      4.633741
  C      -9.918465      1.269960      3.471887
  C     -10.674487      0.232086      2.854584
  C     -10.203864     -0.325777      1.689331
  C      -8.966941      0.097830      1.175823
  N      -8.223848      1.056107      1.729007
  C      -8.710948      1.662275      2.839399
  C      -2.632026     -1.067157      3.939043
  C      -1.884811     -0.552219      2.706011
  C      -1.977767     -1.504925      1.516069
  O      -1.686621     -0.808038      0.274955
  C      -2.645854     -0.008131     -0.213068
  N      -3.842223      0.054030      0.348869
  C      -4.753352      0.907841     -0.199505
  N      -4.580612      1.703440     -1.235241
  C      -3.353072      1.636348     -1.837382
  C      -3.067934      2.436922     -2.968720
  C      -1.822006      2.344498     -3.547802
  C      -0.869233      1.458533     -2.995672
  N      -1.096586      0.690176     -1.936451
  C      -2.321233      0.776761     -1.367895
  C      -6.687342      1.044418      6.592870
  C      -6.837040     -0.330587      7.258927
  C      -7.942692     -1.139150      6.614508
  O      -7.466197     -1.431159      5.267482
  C      -8.238101     -2.192388      4.456813
  N      -9.400406     -2.680914      4.867308
  C     -10.111575     -3.425455      3.974127
  N      -9.774127     -3.736937      2.733401
  C      -8.572760     -3.235727      2.298671
  C      -8.122947     -3.494810      0.977736
  C      -6.930763     -2.953727      0.558879
  C      -6.194177     -2.162989      1.458026
  N      -6.577669     -1.902039      2.707012
  C      -7.742594     -2.434391      3.125493
  H      -3.107857      3.654319      2.114637
  H      -4.464409      2.530301      2.150330
  H      -4.477594      5.472687      3.060521
  H      -5.214476      4.811416      1.598064
  H      -6.925034      5.233510      3.375888
  H      -6.048433      4.141235      4.483095
  H      -9.929354      3.280011      6.034113
  H     -11.610395     -0.092237      3.317915
  H     -10.757175     -1.119656      1.180128
  H      -8.563337     -0.405385      0.282312
  H      -2.100158     -1.921248      4.393935
  H      -3.642933     -1.407717      3.640577
  H      -0.833618     -0.327517      2.950576
  H      -2.355940      0.383607      2.403173
  H      -2.980749     -1.953244      1.446001
  H      -1.224775     -2.299167      1.554618
  H      -5.722957      0.940261      0.296516
  H      -3.838220      3.103528     -3.351116
  H      -1.552748      2.946771     -4.424311
  H       0.133932      1.387281     -3.451734
  H      -7.086786      0.980522      5.592493
  H      -7.274812      1.789795      7.132064
  H      -5.888383     -0.876615      7.159698
  H      -7.054615     -0.246431      8.326877
  H      -8.896342     -0.589434      6.547385
  H      -8.131279     -2.082166      7.151406
  H     -11.079700     -3.831571      4.345087
  H      -8.736344     -4.096039      0.320937
  H      -6.554601     -3.122558     -0.454565
  H      -5.264620     -1.720437      1.141189
  N      -5.290245      0.591031      3.757391
  H      -5.969734      0.113934      3.145114
97
Coordinates from ORCA-job orca E -6477.643887219398
  N      -3.620909      2.966851      3.998906
  Mo     -4.194953      1.313428      4.873084
  N      -5.303937      1.507148      6.476359
  C      -4.751434      1.942449      7.764584
  C      -3.542444      2.835372      7.505863
  N      -2.713577      2.223691      6.436369
  C      -1.903478      3.226835      5.698839
  C      -2.795667      3.950421      4.708157
  C      -1.897989      1.086195      6.927514
  C      -1.568022      0.171683      5.764740
  N      -2.765911     -0.036114      4.952968
  H      -2.162893      4.501008      3.984691
  H      -3.430173      4.711606      5.211662
  H      -1.124471      2.684730      5.144824
  H      -1.406939      3.930796      6.391569
  H      -1.210806     -0.797736      6.154735
  H      -0.747899      0.588019      5.150484
  H      -2.504897      0.530668      7.656418
  H      -0.988152      1.448145      7.440301
  H      -5.523224      2.517296      8.331778
  H      -4.487226      1.058787      8.397744
  H      -3.890040      3.816192      7.140293
  H      -2.948586      3.001607      8.420645
  C      -4.012900      3.400578      2.664769
  C      -4.981051      4.583638      2.661877
  C      -6.266163      4.338939      3.434405
  O      -6.940003      3.208039      2.827831
  C      -8.040548      2.769247      3.428033
  N      -8.496053      3.344790      4.528649
  C      -9.642443      2.843119      5.060559
  N     -10.385198      1.856392      4.597381
  C      -9.928490      1.264201      3.447426
  C     -10.671963      0.214097      2.836813
  C     -10.176732     -0.343007      1.684297
  C      -8.926862      0.093268      1.174733
  N      -8.198063      1.052833      1.723352
  C      -8.707058      1.662791      2.821589
  C      -2.609560     -1.065120      3.929652
  C      -1.880941     -0.537543      2.691139
  C      -1.993392     -1.486137      1.492490
  O      -1.686188     -0.783972      0.250893
  C      -2.622280      0.041563     -0.224406
  N      -3.811789      0.129313      0.356809
  C      -4.700665      1.007476     -0.177193
  N      -4.522357      1.799260     -1.213754
  C      -3.305488      1.705316     -1.834330
  C      -3.023953      2.494537     -2.966603
  C      -1.794215      2.371329     -3.563248
  C      -0.846180      1.470012     -3.028597
  N      -1.067598      0.713371     -1.969511
  C      -2.285132      0.825229     -1.382733
  C      -6.688499      1.030462      6.562135
  C      -6.841787     -0.338303      7.261306
  C      -7.943177     -1.159232      6.616271
  O      -7.470726     -1.467560      5.274966
  C      -8.256033     -2.211159      4.483518
  N      -9.413472     -2.642134      4.909810
  C     -10.147622     -3.388478      4.037171
  N      -9.836813     -3.752354      2.807452
  C      -8.633272     -3.296179      2.355625
  C      -8.200979     -3.591580      1.041628
  C      -6.993749     -3.063019      0.601750
  C      -6.225699     -2.246231      1.474313
  N      -6.597096     -1.959663      2.717212
  C      -7.776560     -2.483311      3.156547
  H      -3.105281      3.689037      2.118576
  H      -4.457502      2.551213      2.133860
  H      -4.489120      5.464071      3.097777
  H      -5.220611      4.835618      1.621707
  H      -6.946502      5.212450      3.387793
  H      -6.066987      4.101928      4.498359
  H      -9.979527      3.328910      5.986192
  H     -11.612721     -0.103153      3.293216
  H     -10.716592     -1.130956      1.179661
  H      -8.500310     -0.401095      0.289591
  H      -2.064279     -1.913796      4.371114
  H      -3.614923     -1.416028      3.643560
  H      -0.823462     -0.314776      2.916429
  H      -2.355845      0.406346      2.406224
  H      -3.005393     -1.911489      1.424192
  H      -1.260920     -2.295503      1.522041
  H      -5.676806      1.053208      0.338027
  H      -3.788109      3.174870     -3.335771
  H      -1.533126      2.961172     -4.440725
  H       0.145412      1.374415     -3.498993
  H      -7.070605      0.940671      5.539916
  H      -7.295179      1.798376      7.079788
  H      -5.893236     -0.895990      7.181962
  H      -7.067874     -0.228095      8.333986
  H      -8.893045     -0.608179      6.537393
  H      -8.135359     -2.096062      7.158555
  H     -11.114515     -3.747275      4.421360
  H      -8.831189     -4.185825      0.406025
  H      -6.625411     -3.251035     -0.408454
  H      -5.281897     -1.813285      1.141364
  N      -5.267490      0.583681      3.733851
  H      -5.933048      0.093436      3.111411
97
Coordinates from ORCA-job orca E -6477.642800916480
  N      -3.606603      2.964171      3.990072
  Mo     -4.184328      1.306440      4.876013
  N      -5.318794      1.501184      6.473279
  C      -4.767949      1.930120      7.758486
  C      -3.567163      2.822855      7.521583
  N      -2.724030      2.214796      6.464581
  C      -1.901527      3.213428      5.736785
  C      -2.781853      3.941607      4.715332
  C      -1.915040      1.074418      6.973486
  C      -1.560171      0.158541      5.812709
  N      -2.751708     -0.043346      4.973462
  H      -2.126806      4.486891      3.993423
  H      -3.428842      4.705367      5.207066
  H      -1.108779      2.668405      5.198268
  H      -1.417801      3.908014      6.442469
  H      -1.206084     -0.815803      6.215853
  H      -0.719505      0.573833      5.204902
  H      -2.538574      0.519660      7.697050
  H      -1.010236      1.430392      7.504093
  H      -5.528073      2.480032      8.315766
  H      -4.500752      1.065282      8.374007
  H      -3.919080      3.795891      7.144813
  H      -2.982052      2.991118      8.444596
  C      -3.987963      3.404944      2.632236
  C      -4.971709      4.585796      2.609477
  C      -6.234256      4.337727      3.391629
  O      -6.898734      3.196408      2.796773
  C      -8.007989      2.756919      3.393249
  N      -8.470272      3.339316      4.481580
  C      -9.626714      2.841270      5.013180
  N     -10.371040      1.855341      4.562029
  C      -9.908837      1.253170      3.424140
  C     -10.648039      0.218240      2.826373
  C     -10.153578     -0.376662      1.678557
  C      -8.896867      0.053869      1.161804
  N      -8.170135      1.014809      1.699046
  C      -8.683489      1.629880      2.794361
  C      -2.592158     -1.068513      3.926213
  C      -1.887423     -0.519704      2.683191
  C      -2.013854     -1.455836      1.476759
  O      -1.710279     -0.746058      0.240027
  C      -2.639151      0.091122     -0.233915
  N      -3.822949      0.194736      0.347169
  C      -4.705675      1.084411     -0.186955
  N      -4.529612      1.873661     -1.223752
  C      -3.309583      1.767843     -1.844642
  C      -3.010096      2.564654     -2.979130
  C      -1.772013      2.433066     -3.576740
  C      -0.840515      1.512669     -3.039303
  N      -1.074158      0.751519     -1.979482
  C      -2.291390      0.876218     -1.392854
  C      -6.702874      1.018594      6.545967
  C      -6.837641     -0.345026      7.262882
  C      -7.925954     -1.185677      6.616166
  O      -7.460516     -1.467761      5.278164
  C      -8.258028     -2.187200      4.516622
  N      -9.424573     -2.625032      4.966066
  C     -10.177557     -3.373193      4.115276
  N      -9.878314     -3.740585      2.887720
  C      -8.670060     -3.285111      2.410887
  C      -8.258966     -3.612165      1.097300
  C      -7.061379     -3.132718      0.639259
  C      -6.271153     -2.304753      1.486638
  N      -6.616501     -1.966931      2.722624
  C      -7.793891     -2.460039      3.185617
  H      -3.062616      3.695833      2.083391
  H      -4.432075      2.553805      2.101582
  H      -4.499415      5.479996      3.035950
  H      -5.208300      4.816545      1.553587
  H      -6.910519      5.188758      3.352952
  H      -6.024535      4.120015      4.451664
  H      -9.971039      3.328746      5.927249
  H     -11.587680     -0.077268      3.283479
  H     -10.702203     -1.188443      1.180856
  H      -8.463986     -0.445719      0.286834
  H      -2.035484     -1.927048      4.349302
  H      -3.590170     -1.425086      3.638892
  H      -0.832290     -0.304254      2.889664
  H      -2.372079      0.429470      2.425292
  H      -3.029975     -1.877666      1.412281
  H      -1.281489     -2.271309      1.495144
  H      -5.670784      1.149261      0.330737
  H      -3.773123      3.253936     -3.349235
  H      -1.509520      3.020238     -4.453938
  H       0.122879      1.392323     -3.504349
  H      -7.074205      0.903649      5.508297
  H      -7.329611      1.794231      7.046261
  H      -5.881933     -0.894323      7.189477
  H      -7.064587     -0.225151      8.336464
  H      -8.886022     -0.656290      6.542214
  H      -8.095104     -2.125652      7.142177
  H     -11.137017     -3.711871      4.518425
  H      -8.914379     -4.242627      0.486271
  H      -6.714895     -3.371770     -0.364836
  H      -5.326720     -1.904641      1.136174
  N      -5.231876      0.576079      3.713109
  H      -5.891438      0.090472      3.078875
97
Coordinates from ORCA-job orca E -6477.644709531382
  N      -3.630387      2.965653      4.002795
  Mo     -4.195313      1.297713      4.893634
  N      -5.320129      1.497782      6.506393
  C      -4.764831      1.930939      7.787526
  C      -3.561161      2.827548      7.531393
  N      -2.727487      2.219320      6.460963
  C      -1.922609      3.226330      5.723178
  C      -2.817107      3.943453      4.731017
  C      -1.908804      1.085606      6.955285
  C      -1.561574      0.167055      5.795141
  N      -2.752712     -0.043842      4.981699
  H      -2.194397      4.504187      4.022849
  H      -3.457069      4.678630      5.237392
  H      -1.142211      2.687199      5.170297
  H      -1.434187      3.928327      6.421468
  H      -1.196098     -0.802319      6.186940
  H      -0.741948      0.586060      5.180228
  H      -2.515928      0.531113      7.682517
  H      -1.009097      1.448583      7.470535
  H      -5.526358      2.492608      8.354191
  H      -4.494882      1.055619      8.405654
  H      -3.913211      3.806055      7.162048
  H      -2.969193      2.994855      8.447012
  C      -4.019331      3.400869      2.650990
  C      -5.000722      4.590297      2.626936
  C      -6.260277      4.356017      3.427962
  O      -6.928311      3.203722      2.848693
  C      -8.034356      2.767476      3.441342
  N      -8.493594      3.351260      4.533439
  C      -9.646941      2.854665      5.060344
  N     -10.391526      1.866572      4.601088
  C      -9.933637      1.264588      3.458328
  C     -10.676989      0.229945      2.850802
  C     -10.187895     -0.356231      1.696677
  C      -8.935319      0.078185      1.185277
  N      -8.204127      1.039249      1.731136
  C      -8.711099      1.641697      2.832870
  C      -2.585333     -1.071755      3.932608
  C      -1.877118     -0.525437      2.681858
  C      -1.991957     -1.478150      1.497347
  O      -1.696636     -0.785531      0.254086
  C      -2.631472      0.036506     -0.235223
  N      -3.821679      0.133918      0.338788
  C      -4.711679      1.006473     -0.213330
  N      -4.537586      1.782452     -1.262582
  C      -3.314729      1.680549     -1.876452
  C      -3.022122      2.462755     -3.021593
  C      -1.783420      2.335073     -3.609883
  C      -0.842946      1.433356     -3.052903
  N      -1.071364      0.685337     -1.982653
  C      -2.288432      0.806851     -1.405223
  C      -6.697728      1.013783      6.587707
  C      -6.833229     -0.351317      7.274560
  C      -7.924844     -1.178111      6.626147
  O      -7.455174     -1.458326      5.280466
  C      -8.236887     -2.190060      4.486379
  N      -9.399698     -2.651647      4.911737
  C     -10.128833     -3.388521      4.032049
  N      -9.810571     -3.720828      2.797260
  C      -8.609438     -3.241553      2.343341
  C      -8.182288     -3.516722      1.019931
  C      -6.988851     -2.987599      0.580781
  C      -6.225811     -2.193315      1.460373
  N      -6.588540     -1.913664      2.708375
  C      -7.758175     -2.436564      3.149423
  H      -3.100389      3.688497      2.099668
  H      -4.462685      2.549004      2.129716
  H      -4.518979      5.493538      3.037310
  H      -5.245168      4.810353      1.573165
  H      -6.937793      5.213174      3.388370
  H      -6.043322      4.154960      4.485506
  H      -9.987235      3.339491      5.978690
  H     -11.619439     -0.073949      3.307067
  H     -10.736302     -1.151608      1.191024
  H      -8.503935     -0.394023      0.312693
  H      -2.024528     -1.928204      4.355539
  H      -3.578044     -1.432445      3.651896
  H      -0.822920     -0.303152      2.883014
  H      -2.370498      0.424096      2.408587
  H      -3.001741     -1.913689      1.438745
  H      -1.245106     -2.282839      1.531824
  H      -5.664440      1.077956      0.296751
  H      -3.791400      3.138069     -3.406690
  H      -1.521735      2.913678     -4.495017
  H       0.144097      1.326952     -3.513418
  H      -7.075484      0.918796      5.565494
  H      -7.312677      1.764776      7.102817
  H      -5.884480     -0.891824      7.183676
  H      -7.052211     -0.253277      8.342493
  H      -8.879877     -0.639936      6.558913
  H      -8.101309     -2.120807      7.151568
  H     -11.077489     -3.737922      4.414695
  H      -8.826554     -4.158004      0.384312
  H      -6.630160     -3.173017     -0.433002
  H      -5.278892     -1.730206      1.119171
  N      -5.249035      0.550291      3.744736
  H      -5.916738      0.057285      3.125814
97
Coordinates from ORCA-job orca E -6477.645518830375
  N      -3.644121      2.956486      3.995941
  Mo     -4.193947      1.302287      4.882150
  N      -5.296999      1.495451      6.493466
  C      -4.733434      1.921561      7.774483
  C      -3.538399      2.820831      7.516697
  N      -2.715930      2.225503      6.442709
  C      -1.926192      3.233695      5.703097
  C      -2.833913      3.940791      4.717144
  C      -1.885768      1.101473      6.930531
  C      -1.549217      0.194572      5.764278
  N      -2.747690     -0.028782      4.954563
  H      -2.220913      4.506091      4.005836
  H      -3.474492      4.670369      5.227390
  H      -1.147377      2.704791      5.146488
  H      -1.435153      3.936676      6.396002
  H      -1.176188     -0.764880      6.152832
  H      -0.739645      0.620557      5.146582
  H      -2.483330      0.537746      7.661477
  H      -0.978295      1.470713      7.443588
  H      -5.497218      2.479429      8.347171
  H      -4.456374      1.044814      8.393194
  H      -3.899580      3.790676      7.158556
  H      -2.937924      2.986842      8.427383
  C      -4.037537      3.377161      2.648347
  C      -5.010727      4.564131      2.622802
  C      -6.280993      4.337501      3.420280
  O      -6.963165      3.191503      2.841904
  C      -8.062531      2.760333      3.459615
  N      -8.500577      3.345682      4.561037
  C      -9.646301      2.848233      5.107582
  N     -10.401142      1.865347      4.656481
  C      -9.965835      1.265805      3.503321
  C     -10.724636      0.234210      2.900707
  C     -10.256999     -0.344954      1.740780
  C      -9.018738      0.063679      1.219087
  N      -8.271787      1.026548      1.757110
  C      -8.753577      1.643185      2.863197
  C      -2.582202     -1.065843      3.926637
  C      -1.858110     -0.547306      2.680042
  C      -1.966795     -1.504126      1.507005
  O      -1.677536     -0.814154      0.264306
  C      -2.620234     -0.001503     -0.229534
  N      -3.813292      0.082340      0.329118
  C      -4.706102      0.948915     -0.224420
  N      -4.527508      1.734144     -1.261263
  C      -3.297072      1.649278     -1.859977
  C      -2.997038      2.443297     -2.991767
  C      -1.746792      2.334480     -3.566319
  C      -0.809916      1.435808     -3.008297
  N      -1.052767      0.672852     -1.948769
  C      -2.277187      0.777897     -1.385392
  C      -6.687959      1.035237      6.583585
  C      -6.850431     -0.341406      7.273287
  C      -7.955058     -1.144171      6.617594
  O      -7.479208     -1.430770      5.263785
  C      -8.241738     -2.175280      4.456441
  N      -9.393765     -2.662749      4.872632
  C     -10.101935     -3.410887      3.985397
  N      -9.771966     -3.732106      2.751061
  C      -8.581320     -3.225519      2.308614
  C      -8.140690     -3.482054      0.990029
  C      -6.956975     -2.911139      0.558784
  C      -6.221320     -2.105412      1.443743
  N      -6.599751     -1.852666      2.690590
  C      -7.755215     -2.409465      3.122373
  H      -3.125202      3.657744      2.096025
  H      -4.482815      2.522445      2.132758
  H      -4.518761      5.460985      3.033651
  H      -5.256491      4.788260      1.575454
  H      -6.957164      5.209561      3.372899
  H      -6.066332      4.128127      4.479110
  H      -9.968826      3.336900      6.032507
  H     -11.663234     -0.074000      3.369222
  H     -10.812724     -1.130743      1.240643
  H      -8.613173     -0.438395      0.336245
  H      -2.032268     -1.916264      4.368352
  H      -3.580643     -1.416920      3.642616
  H      -0.801608     -0.328335      2.898614
  H      -2.344684      0.394788      2.381601
  H      -2.971467     -1.943919      1.448828
  H      -1.214590     -2.304260      1.546488
  H      -5.691756      0.991259      0.274969
  H      -3.760331      3.117356     -3.378582
  H      -1.469855      2.928203     -4.442318
  H       0.189244      1.346559     -3.459169
  H      -7.072538      0.958861      5.559327
  H      -7.291271      1.804497      7.109393
  H      -5.904429     -0.905784      7.182429
  H      -7.079328     -0.243952      8.349648
  H      -8.902444     -0.580035      6.548233
  H      -8.154592     -2.091445      7.150870
  H     -11.058033     -3.809960      4.360057
  H      -8.758497     -4.115036      0.346204
  H      -6.587360     -3.073303     -0.453111
  H      -5.290413     -1.622756      1.115061
  N      -5.261431      0.544654      3.756360
  H      -5.934283      0.021921      3.167064
97
Coordinates from ORCA-job orca E -6477.644331461709
  N      -3.638873      2.959899      3.987658
  Mo     -4.181005      1.296641      4.883018
  N      -5.276917      1.490189      6.496016
  C      -4.710227      1.917838      7.775080
  C      -3.522392      2.825147      7.517948
  N      -2.701940      2.231880      6.437878
  C      -1.918272      3.245699      5.687329
  C      -2.827132      3.956504      4.685332
  C      -1.862193      1.115491      6.916088
  C      -1.533881      0.207896      5.749447
  N      -2.730993     -0.028025      4.957146
  H      -2.201200      4.509565      3.949081
  H      -3.477157      4.717920      5.186097
  H      -1.125727      2.710631      5.130379
  H      -1.434698      3.962101      6.375793
  H      -1.152712     -0.741836      6.123608
  H      -0.745780      0.638111      5.130678
  H      -2.442436      0.553191      7.649334
  H      -0.958870      1.496513      7.415197
  H      -5.470438      2.472326      8.351664
  H      -4.431023      1.042471      8.386758
  H      -3.886538      3.794776      7.169782
  H      -2.921037      2.993142      8.426505
  C      -4.048610      3.379254      2.656988
  C      -5.024566      4.565186      2.660142
  C      -6.288024      4.321209      3.463035
  O      -6.963027      3.178106      2.872236
  C      -8.083127      2.740042      3.468694
  N      -8.531825      3.328023      4.565674
  C      -9.684790      2.845513      5.089043
  N     -10.436896      1.872396      4.622194
  C      -9.989399      1.267864      3.474850
  C     -10.743169      0.230758      2.860771
  C     -10.258161     -0.334705      1.709966
  C      -9.009751      0.085435      1.203802
  N      -8.272528      1.029293      1.754795
  C      -8.768450      1.640829      2.855060
  C      -2.572283     -1.071756      3.937607
  C      -1.824120     -0.551918      2.694525
  C      -1.939795     -1.503087      1.496922
  O      -1.635004     -0.804559      0.252636
  C      -2.582358      0.011155     -0.226251
  N      -3.769699      0.091696      0.351742
  C      -4.664265      0.962932     -0.185253
  N      -4.491305      1.758165     -1.222083
  C      -3.275407      1.672148     -1.839580
  C      -2.994178      2.467461     -2.972591
  C      -1.753135      2.359573     -3.567088
  C      -0.799602      1.464522     -3.029116
  N      -1.026410      0.698686     -1.968783
  C      -2.250421      0.797874     -1.384717
  C      -6.668906      1.030952      6.581618
  C      -6.850574     -0.344454      7.250903
  C      -7.970087     -1.129873      6.595127
  O      -7.502664     -1.415897      5.250481
  C      -8.283348     -2.162360      4.455777
  N      -9.440519     -2.626171      4.878034
  C     -10.157154     -3.377613      4.000818
  N      -9.830909     -3.724837      2.768245
  C      -8.633717     -3.251331      2.322719
  C      -8.187607     -3.543678      1.009624
  C      -6.987692     -3.006599      0.576604
  C      -6.238642     -2.175357      1.453463
  N      -6.625407     -1.884099      2.694199
  C      -7.796881     -2.423837      3.129308
  H      -3.150509      3.664933      2.094022
  H      -4.490895      2.519875      2.145394
  H      -4.531889      5.462529      3.077992
  H      -5.281252      4.800731      1.624532
  H      -6.968897      5.188519      3.432549
  H      -6.065202      4.101391      4.514773
  H     -10.016942      3.345565      6.009710
  H     -11.688176     -0.085180      3.316073
  H     -10.811449     -1.141281      1.205382
  H      -8.595764     -0.428451      0.319739
  H      -2.040036     -1.925542      4.399261
  H      -3.580426     -1.424002      3.636043
  H      -0.766629     -0.342083      2.925145
  H      -2.285630      0.398510      2.402969
  H      -2.954303     -1.928075      1.431269
  H      -1.207228     -2.315797      1.526700
  H      -5.625259      1.006938      0.326404
  H      -3.764778      3.141917     -3.344024
  H      -1.494926      2.952543     -4.444301
  H       0.181317      1.371618     -3.495290
  H      -7.055247      0.967426      5.569205
  H      -7.257489      1.794505      7.111087
  H      -5.913420     -0.915070      7.158261
  H      -7.073763     -0.254375      8.321260
  H      -8.910918     -0.564552      6.530027
  H      -8.177818     -2.071729      7.117558
  H     -11.114762     -3.732748      4.376689
  H      -8.801746     -4.145925      0.367513
  H      -6.610369     -3.197773     -0.431993
  H      -5.297521     -1.737605      1.130370
  N      -5.244824      0.523045      3.773272
  H      -5.911223     -0.024118      3.196993
97
Coordinates from ORCA-job orca E -6477.645881776001
  N      -3.647812      2.937223      3.983992
  Mo     -4.181777      1.287971      4.880788
  N      -5.291578      1.483408      6.486840
  C      -4.739813      1.936639      7.769066
  C      -3.548073      2.846325      7.502141
  N      -2.712842      2.241310      6.434092
  C      -1.930953      3.250101      5.684792
  C      -2.843360      3.939043      4.698526
  C      -1.874417      1.124036      6.935365
  C      -1.521261      0.195848      5.782449
  N      -2.720965     -0.034214      4.969339
  H      -2.230980      4.503174      3.980343
  H      -3.488721      4.675619      5.203483
  H      -1.152833      2.722870      5.131674
  H      -1.442073      3.967379      6.368482
  H      -1.147166     -0.775550      6.193558
  H      -0.692189      0.617310      5.154853
  H      -2.471673      0.567726      7.675352
  H      -0.972061      1.506562      7.442546
  H      -5.512419      2.500400      8.332638
  H      -4.459621      1.067576      8.403767
  H      -3.914739      3.818861      7.128414
  H      -2.954107      3.027954      8.415630
  C      -4.049837      3.357557      2.633142
  C      -5.032130      4.538199      2.615548
  C      -6.288110      4.304119      3.421368
  O      -6.970532      3.159527      2.851557
  C      -8.083739      2.746080      3.460825
  N      -8.509297      3.342521      4.558350
  C      -9.662094      2.877717      5.107028
  N     -10.434850      1.906617      4.668047
  C     -10.013154      1.292889      3.518345
  C     -10.789671      0.264090      2.931453
  C     -10.334798     -0.325192      1.770296
  C      -9.086091      0.090494      1.226837
  N      -8.325931      1.035174      1.756056
  C      -8.795214      1.650817      2.867399
  C      -2.555149     -1.068378      3.945503
  C      -1.832281     -0.543081      2.702331
  C      -1.947902     -1.502442      1.516013
  O      -1.641917     -0.815316      0.268840
  C      -2.571901      0.012138     -0.212494
  N      -3.755114      0.112681      0.373967
  C      -4.643620      0.993416     -0.160347
  N      -4.469571      1.779445     -1.203320
  C      -3.252871      1.675117     -1.831139
  C      -2.967588      2.461649     -2.971333
  C      -1.742043      2.327884     -3.573162
  C      -0.797185      1.421064     -3.036479
  N      -1.016900      0.669143     -1.971414
  C      -2.232503      0.790251     -1.379066
  C      -6.676445      1.005375      6.568157
  C      -6.829705     -0.370953      7.249534
  C      -7.931872     -1.178767      6.585346
  O      -7.466714     -1.439156      5.236930
  C      -8.246666     -2.180698      4.443719
  N      -9.396648     -2.666113      4.872109
  C     -10.115371     -3.409402      3.992107
  N      -9.794574     -3.727337      2.752433
  C      -8.602855     -3.220082      2.298552
  C      -8.169645     -3.485042      0.975443
  C      -6.987942     -2.936901      0.536941
  C      -6.236388     -2.109254      1.415838
  N      -6.608955     -1.838548      2.664157
  C      -7.767029     -2.397384      3.107021
  H      -3.138512      3.648092      2.073742
  H      -4.492203      2.497749      2.114373
  H      -4.545416      5.435285      3.025248
  H      -5.287173      4.762124      1.564992
  H      -6.965272      5.161923      3.379633
  H      -6.061198      4.098223      4.482384
  H      -9.974660      3.380127      6.028024
  H     -11.722527     -0.015969      3.407203
  H     -10.906294     -1.115917      1.282400
  H      -8.686324     -0.411382      0.335031
  H      -2.007044     -1.920955      4.388133
  H      -3.556057     -1.421043      3.656050
  H      -0.775094     -0.317662      2.921040
  H      -2.316229      0.398617      2.412432
  H      -2.961211     -1.924443      1.451050
  H      -1.216774     -2.311768      1.555429
  H      -5.599147      1.056742      0.362297
  H      -3.732614      3.144950     -3.341563
  H      -1.484687      2.911632     -4.455858
  H       0.184725      1.313944     -3.509725
  H      -7.057278      0.920231      5.544852
  H      -7.284494      1.768301      7.089343
  H      -5.880509     -0.927644      7.161566
  H      -7.056078     -0.279093      8.323910
  H      -8.883293     -0.631445      6.524158
  H      -8.118725     -2.128616      7.094768
  H     -11.061748     -3.780778      4.375006
  H      -8.793196     -4.110197      0.336347
  H      -6.625679     -3.117092     -0.477099
  H      -5.304506     -1.651068      1.085955
  N      -5.231624      0.489599      3.769211
  H      -5.888751     -0.089200      3.203640
97
Coordinates from ORCA-job orca E -6477.645806053726
  N      -3.662989      2.947381      3.978811
  Mo     -4.186179      1.280771      4.890568
  N      -5.301207      1.479765      6.506873
  C      -4.739347      1.917579      7.784221
  C      -3.554194      2.834982      7.518083
  N      -2.719149      2.237712      6.444223
  C      -1.939351      3.252508      5.682098
  C      -2.858316      3.949423      4.684509
  C      -1.871538      1.122400      6.940672
  C      -1.517442      0.209672      5.781087
  N      -2.714206     -0.031706      4.976437
  H      -2.243232      4.513768      3.957030
  H      -3.512940      4.688756      5.187039
  H      -1.152068      2.716908      5.123906
  H      -1.452701      3.971260      6.364281
  H      -1.127864     -0.748885      6.176181
  H      -0.710152      0.643736      5.157525
  H      -2.463744      0.552180      7.675731
  H      -0.968759      1.504985      7.451164
  H      -5.503607      2.462068      8.359234
  H      -4.447504      1.047936      8.397984
  H      -3.929431      3.806060      7.149514
  H      -2.955983      3.013832      8.428044
  C      -4.079716      3.361865      2.634109
  C      -5.067869      4.536947      2.616213
  C      -6.315299      4.303468      3.435674
  O      -7.000387      3.150624      2.881389
  C      -8.103707      2.750513      3.497642
  N      -8.531783      3.343972      4.594839
  C      -9.688527      2.867426      5.148987
  N     -10.461774      1.891120      4.713698
  C     -10.038263      1.286403      3.563215
  C     -10.816534      0.265349      2.976185
  C     -10.366124     -0.330607      1.810645
  C      -9.120883      0.074127      1.265174
  N      -8.356782      1.025410      1.791977
  C      -8.819967      1.643333      2.908012
  C      -2.535349     -1.068056      3.946520
  C      -1.822523     -0.546063      2.695816
  C      -1.936294     -1.515442      1.522875
  O      -1.633049     -0.839910      0.271999
  C      -2.556453     -0.011458     -0.223747
  N      -3.742879      0.103321      0.351730
  C      -4.629238      0.981404     -0.197846
  N      -4.459074      1.748059     -1.245879
  C      -3.236516      1.632246     -1.861596
  C      -2.936330      2.411028     -3.006529
  C      -1.696220      2.271741     -3.597121
  C      -0.772370      1.356573     -3.041108
  N      -1.007914      0.611295     -1.970867
  C      -2.216585      0.749023     -1.392701
  C      -6.684642      1.011192      6.590410
  C      -6.834994     -0.365419      7.258703
  C      -7.929366     -1.167005      6.581399
  O      -7.456593     -1.414214      5.226552
  C      -8.218358     -2.145756      4.422413
  N      -9.359025     -2.640643      4.845009
  C     -10.071457     -3.399563      3.957370
  N      -9.749788     -3.715563      2.719811
  C      -8.567787     -3.179276      2.266215
  C      -8.139798     -3.416101      0.936938
  C      -6.970631     -2.832572      0.496588
  C      -6.232223     -2.027503      1.381423
  N      -6.600817     -1.782195      2.634131
  C      -7.742900     -2.353107      3.078128
  H      -3.175359      3.653202      2.067709
  H      -4.523873      2.500954      2.126556
  H      -4.581367      5.438991      3.015324
  H      -5.330955      4.751893      1.566587
  H      -6.996439      5.159818      3.393926
  H      -6.078046      4.109052      4.494788
  H     -10.003953      3.358134      6.069543
  H     -11.752205     -0.013839      3.454263
  H     -10.938333     -1.107959      1.320645
  H      -8.720796     -0.414800      0.379224
  H      -1.973656     -1.914339      4.382437
  H      -3.525669     -1.431589      3.666126
  H      -0.768534     -0.324663      2.904781
  H      -2.313234      0.395337      2.404415
  H      -2.949154     -1.945925      1.463351
  H      -1.193965     -2.322683      1.571915
  H      -5.604848      1.051451      0.322766
  H      -3.695107      3.095997     -3.390530
  H      -1.421645      2.851695     -4.483715
  H       0.212168      1.239298     -3.502997
  H      -7.070317      0.931752      5.566534
  H      -7.289141      1.767883      7.116745
  H      -5.887204     -0.914169      7.163809
  H      -7.063498     -0.285055      8.329915
  H      -8.879707     -0.615346      6.521902
  H      -8.119268     -2.122987      7.082583
  H     -11.019724     -3.818237      4.339928
  H      -8.763442     -4.064062      0.297338
  H      -6.612521     -2.987606     -0.521559
  H      -5.305544     -1.532977      1.047106
  N      -5.234665      0.470604      3.780088
  H      -5.895140     -0.118147      3.223426
97
Coordinates from ORCA-job orca E -6477.646118886630
  N      -3.646200      2.950448      3.979363
  Mo     -4.153265      1.282042      4.877005
  N      -5.262490      1.470048      6.492701
  C      -4.697280      1.891271      7.771952
  C      -3.516840      2.809326      7.518430
  N      -2.686450      2.231884      6.440482
  C      -1.920866      3.252977      5.689153
  C      -2.849452      3.946534      4.699132
  C      -1.829339      1.124599      6.927464
  C      -1.476697      0.227075      5.758026
  N      -2.675715     -0.021368      4.953606
  H      -2.245992      4.524136      3.983740
  H      -3.504942      4.664052      5.212380
  H      -1.132489      2.734199      5.127823
  H      -1.438028      3.964620      6.377565
  H      -1.077160     -0.723015      6.142072
  H      -0.681202      0.673109      5.136819
  H      -2.413058      0.546095      7.661875
  H      -0.925532      1.510532      7.437589
  H      -5.461483      2.429228      8.349215
  H      -4.404991      1.019332      8.378212
  H      -3.897144      3.774460      7.166864
  H      -2.915324      2.978660      8.428722
  C      -4.072668      3.372608      2.641063
  C      -5.072560      4.536433      2.640239
  C      -6.326808      4.285116      3.454178
  O      -7.008152      3.136951      2.876983
  C      -8.123975      2.734432      3.481362
  N      -8.570297      3.337808      4.573666
  C      -9.733406      2.871822      5.110039
  N     -10.493498      1.898818      4.661259
  C     -10.050502      1.275134      3.519007
  C     -10.813646      0.242083      2.923723
  C     -10.338683     -0.358439      1.776934
  C      -9.091286      0.040354      1.257911
  N      -8.343257      0.999895      1.787275
  C      -8.827189      1.624791      2.884822
  C      -2.499275     -1.063078      3.925223
  C      -1.783143     -0.541640      2.674689
  C      -1.911880     -1.494962      1.498203
  O      -1.605226     -0.808486      0.254105
  C      -2.545123      0.009710     -0.243119
  N      -3.746802      0.099467      0.317183
  C      -4.624622      0.978268     -0.235422
  N      -4.430488      1.772365     -1.272418
  C      -3.203920      1.676788     -1.870042
  C      -2.898760      2.472397     -2.998923
  C      -1.650157      2.355133     -3.571664
  C      -0.714854      1.449243     -3.015302
  N      -0.962643      0.684195     -1.958868
  C      -2.189900      0.794676     -1.397028
  C      -6.662383      1.037467      6.570520
  C      -6.857669     -0.335513      7.256275
  C      -7.978545     -1.106909      6.589359
  O      -7.515736     -1.388193      5.233390
  C      -8.293233     -2.141282      4.444035
  N      -9.438600     -2.634881      4.883977
  C     -10.153692     -3.397897      4.020662
  N      -9.839318     -3.735697      2.788543
  C      -8.659672     -3.233980      2.321919
  C      -8.238076     -3.514840      1.004420
  C      -7.061515     -2.947321      0.548488
  C      -6.316580     -2.123765      1.407419
  N      -6.682758     -1.841399      2.648958
  C      -7.827688     -2.392910      3.107766
  H      -3.176030      3.677399      2.074603
  H      -4.508275      2.513974      2.127688
  H      -4.595256      5.438246      3.052220
  H      -5.336201      4.765139      1.597255
  H      -7.013543      5.152453      3.424395
  H      -6.095301      4.068405      4.508151
  H     -10.065273      3.380659      6.024306
  H     -11.764014     -0.060080      3.390719
  H     -10.898136     -1.153840      1.284571
  H      -8.677777     -0.460237      0.387049
  H      -1.942644     -1.913117      4.370715
  H      -3.493415     -1.426291      3.634398
  H      -0.728675     -0.337965      2.881856
  H      -2.261528      0.404838      2.389365
  H      -2.927501     -1.914621      1.441323
  H      -1.174818     -2.312458      1.534860
  H      -5.586740      1.035459      0.265580
  H      -3.660633      3.152344     -3.385053
  H      -1.377526      2.944602     -4.443986
  H       0.279257      1.351537     -3.463806
  H      -7.038876      0.964940      5.537760
  H      -7.258337      1.822675      7.088865
  H      -5.927566     -0.921808      7.165668
  H      -7.086962     -0.237111      8.331764
  H      -8.910921     -0.520761      6.522959
  H      -8.200220     -2.052731      7.108825
  H     -11.102983     -3.787651      4.412361
  H      -8.864434     -4.171803      0.383350
  H      -6.704632     -3.134903     -0.461121
  H      -5.384736     -1.655522      1.065877
  N      -5.199336      0.472386      3.768135
  H      -5.860672     -0.128411      3.222887
97
Coordinates from ORCA-job orca E -6477.646852548967
  N      -3.683260      2.934414      3.969936
  Mo     -4.175993      1.274303      4.880448
  N      -5.267043      1.464612      6.500816
  C      -4.697686      1.904910      7.776289
  C      -3.523612      2.830642      7.502135
  N      -2.700389      2.247832      6.420320
  C      -1.950235      3.267889      5.655378
  C      -2.889668      3.944331      4.676896
  C      -1.834283      1.152505      6.902893
  C      -1.490415      0.240519      5.740540
  N      -2.692447     -0.020507      4.951947
  H      -2.299082      4.522502      3.955398
  H      -3.542437      4.661756      5.192130
  H      -1.169751      2.751182      5.088713
  H      -1.462762      3.991513      6.330736
  H      -1.087680     -0.706908      6.129764
  H      -0.700582      0.680019      5.107743
  H      -2.402683      0.580682      7.646775
  H      -0.932971      1.551751      7.396719
  H      -5.466865      2.451172      8.357520
  H      -4.396894      1.033635      8.395274
  H      -3.911157      3.792010      7.146953
  H      -2.917191      3.013686      8.406407
  C      -4.115573      3.342027      2.632614
  C      -5.105663      4.518157      2.629079
  C      -6.349777      4.284663      3.464447
  O      -7.040507      3.129989      2.909996
  C      -8.153931      2.721882      3.532149
  N      -8.572831      3.325839      4.631651
  C      -9.726733      2.862944      5.183626
  N     -10.503738      1.892055      4.743961
  C     -10.089550      1.274694      3.591005
  C     -10.871315      0.255576      2.999854
  C     -10.424327     -0.331182      1.838890
  C      -9.186587      0.062879      1.300727
  N      -8.421465      1.006642      1.828088
  C      -8.876908      1.624281      2.940369
  C      -2.518413     -1.067590      3.940354
  C      -1.784199     -0.559186      2.692544
  C      -1.897544     -1.532374      1.521724
  O      -1.587844     -0.859729      0.269074
  C      -2.523214     -0.043060     -0.231981
  N      -3.712668      0.058764      0.330077
  C      -4.590486      0.933366     -0.224440
  N      -4.400657      1.715780     -1.265293
  C      -3.176373      1.612087     -1.867201
  C      -2.869143      2.397416     -3.002139
  C      -1.623604      2.272019     -3.578904
  C      -0.689075      1.370622     -3.021534
  N      -0.939235      0.614517     -1.959293
  C      -2.169011      0.730253     -1.392430
  C      -6.660824      1.013335      6.589926
  C      -6.838667     -0.372472      7.249376
  C      -7.958560     -1.143297      6.578863
  O      -7.498440     -1.382517      5.216679
  C      -8.258827     -2.118538      4.411527
  N      -9.397229     -2.649599      4.832160
  C     -10.090148     -3.396308      3.941248
  N      -9.759361     -3.688867      2.698082
  C      -8.588756     -3.152828      2.252112
  C      -8.150416     -3.387554      0.926355
  C      -6.985208     -2.784066      0.491717
  C      -6.261416     -1.948557      1.378194
  N      -6.644288     -1.708450      2.629102
  C      -7.780819     -2.313002      3.068989
  H      -3.221343      3.634842      2.055291
  H      -4.558620      2.474309      2.134240
  H      -4.614355      5.426445      3.022617
  H      -5.380253      4.733568      1.589950
  H      -7.031656      5.152449      3.434452
  H      -6.102953      4.085221      4.515219
  H     -10.035182      3.372439      6.104430
  H     -11.813143     -0.044116      3.480044
  H     -11.000166     -1.125847      1.350176
  H      -8.798437     -0.452140      0.413842
  H      -1.973049     -1.910189      4.398252
  H      -3.516223     -1.428071      3.648028
  H      -0.726532     -0.340889      2.911835
  H      -2.262606      0.383206      2.390113
  H      -2.912786     -1.958150      1.462749
  H      -1.158694     -2.345500      1.571461
  H      -5.556057      0.993778      0.280773
  H      -3.626469      3.076570     -3.389237
  H      -1.349133      2.854158     -4.456146
  H       0.300261      1.266230     -3.473532
  H      -7.050334      0.954946      5.569161
  H      -7.252247      1.779925      7.126858
  H      -5.902089     -0.944468      7.141220
  H      -7.059550     -0.298780      8.324680
  H      -8.901168     -0.571393      6.534950
  H      -8.162478     -2.104367      7.076177
  H     -11.027432     -3.799753      4.315882
  H      -8.752042     -4.021021      0.280023
  H      -6.617530     -2.936630     -0.524182
  H      -5.341623     -1.455207      1.057117
  N      -5.227677      0.436723      3.803830
  H      -5.893849     -0.192590      3.291195
97
Coordinates from ORCA-job orca E -6477.646813351828
  N      -3.664550      2.929270      3.964560
  Mo     -4.162227      1.268142      4.871442
  N      -5.267334      1.458108      6.482733
  C      -4.713628      1.910194      7.761399
  C      -3.540170      2.834875      7.497739
  N      -2.704999      2.247720      6.423836
  C      -1.949177      3.267133      5.664620
  C      -2.875991      3.942398      4.673049
  C      -1.844205      1.151660      6.916002
  C      -1.483047      0.235416      5.758682
  N      -2.674290     -0.022607      4.957938
  H      -2.272916      4.512699      3.948590
  H      -3.534582      4.674068      5.178633
  H      -1.160933      2.747578      5.108291
  H      -1.472234      3.995670      6.344400
  H      -1.085742     -0.716093      6.152231
  H      -0.682984      0.673907      5.134505
  H      -2.421216      0.585665      7.654876
  H      -0.951737      1.551898      7.417270
  H      -5.485420      2.462814      8.329497
  H      -4.421791      1.045168      8.386881
  H      -3.922365      3.797654      7.137695
  H      -2.945429      3.019986      8.409085
  C      -4.095015      3.346521      2.626595
  C      -5.086277      4.523987      2.637146
  C      -6.321863      4.282443      3.474261
  O      -7.015364      3.135108      2.915988
  C      -8.138148      2.739872      3.528792
  N      -8.552670      3.352884      4.621587
  C      -9.711738      2.910645      5.172819
  N     -10.497835      1.948790      4.741279
  C     -10.088444      1.314760      3.596490
  C     -10.879281      0.291191      3.017319
  C     -10.435981     -0.317215      1.862908
  C      -9.188766      0.072315      1.315366
  N      -8.414543      1.020958      1.834283
  C      -8.869047      1.651710      2.942201
  C      -2.494684     -1.067139      3.941749
  C      -1.762014     -0.542633      2.693252
  C      -1.882679     -1.503327      1.510633
  O      -1.563908     -0.826870      0.261891
  C      -2.493821     -0.004938     -0.231810
  N      -3.671170      0.099535      0.345665
  C      -4.565746      0.974389     -0.195654
  N      -4.402052      1.753702     -1.238498
  C      -3.178880      1.651802     -1.858186
  C      -2.887806      2.440279     -2.998398
  C      -1.651796      2.312827     -3.592037
  C      -0.712914      1.404264     -3.045750
  N      -0.941987      0.647955     -1.979822
  C      -2.158520      0.767996     -1.397121
  C      -6.662743      1.007430      6.560620
  C      -6.860061     -0.368926      7.227309
  C      -7.979293     -1.140542      6.551259
  O      -7.510412     -1.405940      5.202096
  C      -8.283705     -2.154090      4.404084
  N      -9.428637     -2.645559      4.828826
  C     -10.136538     -3.411433      3.950662
  N      -9.806738     -3.737950      2.715993
  C      -8.620350     -3.222393      2.266390
  C      -8.177112     -3.488215      0.949256
  C      -6.997593     -2.929575      0.512976
  C      -6.260801     -2.094020      1.388268
  N      -6.647621     -1.817813      2.629453
  C      -7.800733     -2.386006      3.071973
  H      -3.199902      3.645729      2.048457
  H      -4.536724      2.481047      2.119847
  H      -4.596173      5.430199      3.034761
  H      -5.366026      4.746369      1.596770
  H      -7.001157      5.140646      3.456077
  H      -6.067878      4.075818      4.522624
  H     -10.016390      3.431782      6.087026
  H     -11.814769      0.026650      3.496449
  H     -11.014565     -1.102412      1.382873
  H      -8.801081     -0.452937      0.425077
  H      -1.950518     -1.918616      4.399368
  H      -3.494358     -1.429739      3.639351
  H      -0.704872     -0.324829      2.910025
  H      -2.242655      0.402291      2.400454
  H      -2.899105     -1.909610      1.442655
  H      -1.164122     -2.321250      1.558297
  H      -5.542488      1.024755      0.326688
  H      -3.648060      3.124884     -3.376222
  H      -1.378932      2.905010     -4.476026
  H       0.278525      1.303218     -3.512241
  H      -7.039368      0.941389      5.544364
  H      -7.252827      1.777639      7.081671
  H      -5.926260     -0.948184      7.138642
  H      -7.093565     -0.282932      8.298602
  H      -8.913899     -0.565270      6.487044
  H      -8.198501     -2.089592      7.054019
  H     -11.082659     -3.786601      4.327004
  H      -8.785884     -4.111129      0.311499
  H      -6.624667     -3.107405     -0.496970
  H      -5.323863     -1.631092      1.064685
  N      -5.193951      0.423265      3.783188
  H      -5.844878     -0.218437      3.262415
97
Coordinates from ORCA-job orca E -6477.647007523767
  N      -3.689748      2.934824      3.965650
  Mo     -4.176438      1.271952      4.877820
  N      -5.284587      1.455630      6.490267
  C      -4.732143      1.913186      7.766210
  C      -3.563435      2.848052      7.498248
  N      -2.721636      2.262291      6.427296
  C      -1.966007      3.284732      5.658586
  C      -2.899420      3.958758      4.659569
  C      -1.853093      1.167089      6.925805
  C      -1.484706      0.256983      5.768904
  N      -2.676616     -0.009099      4.963766
  H      -2.291552      4.527027      3.921942
  H      -3.565248      4.700361      5.159444
  H      -1.171998      2.760659      5.102506
  H      -1.488649      4.018700      6.332444
  H      -1.081789     -0.694457      6.167062
  H      -0.681592      0.702949      5.146548
  H      -2.433759      0.590544      7.662305
  H      -0.957177      1.570360      7.434841
  H      -5.505770      2.453519      8.335080
  H      -4.429046      1.052759      8.388534
  H      -3.954277      3.810203      7.131398
  H      -2.967498      3.039747      8.407040
  C      -4.131436      3.341190      2.631532
  C      -5.122187      4.511360      2.636808
  C      -6.353020      4.276036      3.481705
  O      -7.052515      3.124315      2.944462
  C      -8.161314      2.744614      3.572960
  N      -8.554636      3.356092      4.673612
  C      -9.705947      2.912666      5.245881
  N     -10.503543      1.950660      4.829783
  C     -10.117029      1.325346      3.674536
  C     -10.924127      0.305101      3.107031
  C     -10.505728     -0.293445      1.936270
  C      -9.265018      0.107159      1.359412
  N      -8.479446      1.039121      1.868824
  C      -8.908346      1.660602      2.994903
  C      -2.489306     -1.055034      3.954282
  C      -1.773749     -0.541153      2.701228
  C      -1.886516     -1.525855      1.543293
  O      -1.569122     -0.872624      0.284962
  C      -2.489830     -0.053484     -0.222824
  N      -3.682567      0.062430      0.354407
  C      -4.561448      0.935575     -0.204301
  N      -4.377864      1.698845     -1.262727
  C      -3.157287      1.576495     -1.878764
  C      -2.862254      2.338695     -3.030907
  C      -1.624631      2.193917     -3.619792
  C      -0.690258      1.293187     -3.056571
  N      -0.921810      0.562315     -1.979805
  C      -2.137812      0.700199     -1.401840
  C      -6.668751      0.982425      6.568883
  C      -6.835111     -0.402083      7.230394
  C      -7.937449     -1.186915      6.540225
  O      -7.470297     -1.414038      5.181093
  C      -8.232449     -2.149468      4.361226
  N      -9.364544     -2.661697      4.773250
  C     -10.063077     -3.417649      3.870864
  N      -9.731283     -3.707485      2.627120
  C      -8.553845     -3.143684      2.187640
  C      -8.111782     -3.354115      0.857751
  C      -6.947083     -2.752113      0.434028
  C      -6.224135     -1.941481      1.333996
  N      -6.611455     -1.722715      2.587233
  C      -7.748095     -2.321596      3.017606
  H      -3.243203      3.639381      2.048943
  H      -4.576227      2.472266      2.130967
  H      -4.628686      5.416661      3.022419
  H      -5.410292      4.724463      1.594733
  H      -7.035371      5.131909      3.453421
  H      -6.092421      4.079422      4.536404
  H      -9.992371      3.427646      6.166587
  H     -11.848376      0.046847      3.602320
  H     -11.099804     -1.074568      1.462658
  H      -8.891975     -0.395791      0.457164
  H      -1.930103     -1.897224      4.404047
  H      -3.480867     -1.422844      3.670013
  H      -0.715847     -0.306645      2.909114
  H      -2.271510      0.393440      2.394247
  H      -2.900916     -1.941786      1.481054
  H      -1.158484     -2.335548      1.609936
  H      -5.510250      1.017416      0.312884
  H      -3.625032      3.015550     -3.421128
  H      -1.356065      2.761113     -4.511445
  H       0.290524      1.172161     -3.516905
  H      -7.046297      0.911320      5.545576
  H      -7.274185      1.741275      7.095998
  H      -5.889609     -0.965537      7.136784
  H      -7.069640     -0.326137      8.306757
  H      -8.883874     -0.629227      6.490884
  H      -8.133014     -2.151084      7.021641
  H     -11.007322     -3.843469      4.240216
  H      -8.717191     -3.989473      0.202698
  H      -6.578024     -2.888652     -0.584005
  H      -5.299678     -1.445518      1.020012
  N      -5.203498      0.407793      3.795237
  H      -5.849932     -0.262884      3.294375
97
Coordinates from ORCA-job orca E -6477.646850964764
  N      -3.687824      2.961713      3.963573
  Mo     -4.176146      1.282796      4.866030
  N      -5.295184      1.463232      6.481546
  C      -4.739467      1.906030      7.758943
  C      -3.560553      2.840755      7.492454
  N      -2.715608      2.258260      6.421118
  C      -1.955232      3.283472      5.657626
  C      -2.890450      3.969023      4.673647
  C      -1.849246      1.157670      6.914111
  C      -1.485520      0.254109      5.753430
  N      -2.680119     -0.007429      4.950862
  H      -2.289509      4.549729      3.953366
  H      -3.547166      4.689409      5.185452
  H      -1.169710      2.761599      5.094257
  H      -1.468518      4.004982      6.334792
  H      -1.080328     -0.699813      6.143176
  H      -0.684957      0.705080      5.133846
  H      -2.431053      0.574299      7.645927
  H      -0.950415      1.554082      7.423685
  H      -5.517097      2.443656      8.334029
  H      -4.436059      1.034012      8.377609
  H      -3.950718      3.809328      7.125359
  H      -2.963775      3.026629      8.401353
  C      -4.142605      3.389033      2.638051
  C      -5.142699      4.549821      2.659736
  C      -6.377106      4.297432      3.501560
  O      -7.073510      3.150677      2.947743
  C      -8.174271      2.755172      3.589242
  N      -8.580588      3.349735      4.696663
  C      -9.730095      2.876351      5.268340
  N     -10.512561      1.903753      4.842766
  C     -10.109095      1.302207      3.681860
  C     -10.895926      0.279866      3.102123
  C     -10.461038     -0.306980      1.931789
  C      -9.230300      0.094773      1.370844
  N      -8.464902      1.040017      1.884051
  C      -8.906519      1.656204      3.008052
  C      -2.489925     -1.052337      3.940697
  C      -1.775051     -0.537218      2.691464
  C      -1.893917     -1.518744      1.521839
  O      -1.556533     -0.867393      0.265452
  C      -2.467439     -0.038441     -0.253527
  N      -3.661711      0.097876      0.305026
  C      -4.519854      0.983215     -0.266182
  N      -4.316994      1.742018     -1.319995
  C      -3.096271      1.599833     -1.914840
  C      -2.767905      2.363939     -3.060765
  C      -1.521750      2.204355     -3.629896
  C      -0.613275      1.287077     -3.053142
  N      -0.880130      0.552114     -1.980954
  C      -2.101296      0.706246     -1.422955
  C      -6.678803      0.996134      6.557908
  C      -6.830922     -0.385513      7.216871
  C      -7.933281     -1.182885      6.543121
  O      -7.482878     -1.407468      5.177245
  C      -8.249722     -2.142507      4.385687
  N      -9.375776     -2.676229      4.828836
  C     -10.077339     -3.430742      3.953792
  N      -9.768398     -3.728303      2.708668
  C      -8.609837     -3.178487      2.235386
  C      -8.201193     -3.418928      0.900268
  C      -7.050982     -2.807920      0.440780
  C      -6.314526     -1.969360      1.309057
  N      -6.672739     -1.724677      2.564351
  C      -7.793015     -2.325603      3.031593
  H      -3.256564      3.701000      2.055725
  H      -4.592334      2.528826      2.131373
  H      -4.655439      5.450199      3.056757
  H      -5.432220      4.778447      1.620600
  H      -7.064726      5.159432      3.484363
  H      -6.116947      4.081045      4.553772
  H     -10.031289      3.372935      6.191943
  H     -11.829436     -0.020769      3.595840
  H     -11.042249     -1.106308      1.450589
  H      -8.844479     -0.395932      0.481667
  H      -1.926041     -1.887011      4.387769
  H      -3.476032     -1.428927      3.654103
  H      -0.722903     -0.319941      2.896658
  H      -2.256799      0.401559      2.405048
  H      -2.920832     -1.932688      1.456371
  H      -1.164555     -2.344526      1.585952
  H      -5.494427      1.070820      0.242021
  H      -3.509960      3.054336     -3.462430
  H      -1.231140      2.768732     -4.514800
  H       0.377246      1.154951     -3.498130
  H      -7.062717      0.924069      5.532812
  H      -7.281894      1.752425      7.085477
  H      -5.888340     -0.937496      7.109324
  H      -7.047557     -0.310222      8.289511
  H      -8.886078     -0.634109      6.504846
  H      -8.109007     -2.150954      7.026724
  H     -11.009962     -3.857723      4.349919
  H      -8.820000     -4.088326      0.272823
  H      -6.704083     -2.971180     -0.579729
  H      -5.399307     -1.477417      0.966725
  N      -5.212523      0.431519      3.781087
  H      -5.873903     -0.226747      3.275039
97
Coordinates from ORCA-job orca E -6477.646621739608
  N      -3.705197      2.929368      3.942245
  Mo     -4.176708      1.264022      4.864708
  N      -5.283671      1.444648      6.485546
  C      -4.730622      1.904375      7.761075
  C      -3.569928      2.838458      7.491542
  N      -2.728847      2.258020      6.420047
  C      -1.985055      3.278539      5.652833
  C      -2.922649      3.944657      4.653646
  C      -1.857381      1.172011      6.920783
  C      -1.481304      0.262296      5.760558
  N      -2.669659     -0.005947      4.952042
  H      -2.327968      4.520048      3.930757
  H      -3.587082      4.661249      5.161268
  H      -1.191091      2.763120      5.097578
  H      -1.513734      4.007165      6.333350
  H      -1.075258     -0.682617      6.158955
  H      -0.680823      0.706218      5.137439
  H      -2.436521      0.599699      7.661316
  H      -0.967715      1.577187      7.428986
  H      -5.505291      2.445087      8.328108
  H      -4.422900      1.049215      8.387668
  H      -3.966916      3.790834      7.123915
  H      -2.974757      3.034465      8.402955
  C      -4.154040      3.339038      2.604723
  C      -5.147012      4.515142      2.618709
  C      -6.364861      4.286702      3.486523
  O      -7.080652      3.136138      2.944400
  C      -8.177940      2.744912      3.589622
  N      -8.564750      3.354884      4.697516
  C      -9.705205      2.903927      5.286009
  N     -10.497213      1.932307      4.877832
  C     -10.116273      1.302045      3.716874
  C     -10.915403      0.282266      3.158511
  C     -10.501769     -0.326094      1.990456
  C      -9.278693      0.061536      1.410893
  N      -8.494748      1.032200      1.902155
  C      -8.920749      1.650592      3.024016
  C      -2.483361     -1.055686      3.940327
  C      -1.774227     -0.538182      2.682776
  C      -1.895275     -1.515651      1.528096
  O      -1.563263     -0.863044      0.273710
  C      -2.482704     -0.043905     -0.253954
  N      -3.676613      0.082982      0.289246
  C      -4.538232      0.959575     -0.293350
  N      -4.330413      1.719685     -1.346529
  C      -3.092072      1.592660     -1.930384
  C      -2.757662      2.356791     -3.075923
  C      -1.509352      2.204114     -3.630279
  C      -0.590040      1.300636     -3.041849
  N      -0.861947      0.565751     -1.970088
  C      -2.100571      0.705647     -1.424163
  C      -6.672774      0.974640      6.566500
  C      -6.839246     -0.408827      7.230578
  C      -7.952241     -1.188041      6.559526
  O      -7.491344     -1.401459      5.195151
  C      -8.249026     -2.120134      4.383825
  N      -9.385291     -2.668011      4.798663
  C     -10.081202     -3.420578      3.894952
  N      -9.751566     -3.694715      2.647600
  C      -8.586420     -3.144532      2.207718
  C      -8.151177     -3.347709      0.877821
  C      -6.990848     -2.734760      0.450448
  C      -6.268950     -1.922954      1.348287
  N      -6.648446     -1.698160      2.601378
  C      -7.779870     -2.306693      3.034883
  H      -3.267495      3.635003      2.009940
  H      -4.600211      2.469240      2.114242
  H      -4.656224      5.434291      2.991528
  H      -5.443501      4.717202      1.581142
  H      -7.035774      5.158666      3.485227
  H      -6.093395      4.083742      4.525182
  H      -9.987290      3.422030      6.212042
  H     -11.846107     -0.008114      3.672006
  H     -11.083009     -1.101298      1.525030
  H      -8.908131     -0.440222      0.517646
  H      -1.922147     -1.897005      4.387258
  H      -3.473694     -1.426330      3.655410
  H      -0.716038     -0.313185      2.879564
  H      -2.273833      0.399687      2.383871
  H      -2.914096     -1.920845      1.468016
  H      -1.169848     -2.338870      1.593781
  H      -5.511236      1.040321      0.198696
  H      -3.504869      3.037934     -3.487476
  H      -1.222521      2.764440     -4.512765
  H       0.403444      1.175422     -3.475776
  H      -7.047432      0.903355      5.540918
  H      -7.283470      1.735692      7.090210
  H      -5.900752     -0.974179      7.121471
  H      -7.059051     -0.335100      8.303915
  H      -8.900503     -0.626344      6.524209
  H      -8.142809     -2.159276      7.041203
  H     -11.015554     -3.839900      4.265182
  H      -8.747358     -3.957980      0.225809
  H      -6.622228     -2.860053     -0.568860
  H      -5.343794     -1.415881      1.030859
  N      -5.195018      0.393155      3.778736
  H      -5.845368     -0.281996      3.285802
97
Coordinates from ORCA-job orca E -6477.646907015227
  N      -3.703715      2.936072      3.958345
  Mo     -4.180378      1.272303      4.862512
  N      -5.285019      1.446675      6.474863
  C      -4.735659      1.906846      7.750948
  C      -3.572664      2.842916      7.487656
  N      -2.731631      2.264823      6.416835
  C      -1.986750      3.289925      5.653313
  C      -2.921184      3.956640      4.661895
  C      -1.859915      1.179867      6.910057
  C      -1.490014      0.270278      5.751977
  N      -2.675822      0.000286      4.948839
  H      -2.323619      4.529403      3.934599
  H      -3.582593      4.685967      5.167302
  H      -1.193700      2.775532      5.097300
  H      -1.514860      4.024298      6.330089
  H      -1.086169     -0.675389      6.142368
  H      -0.693933      0.716583      5.133888
  H      -2.432282      0.607157      7.645268
  H      -0.972505      1.589454      7.414080
  H      -5.512868      2.449339      8.317560
  H      -4.431925      1.047903      8.376634
  H      -3.966332      3.797034      7.128297
  H      -2.979227      3.036249      8.397620
  C      -4.149494      3.349202      2.626161
  C      -5.135822      4.529778      2.645420
  C      -6.362946      4.298525      3.502234
  O      -7.075668      3.153464      2.959795
  C      -8.179468      2.766125      3.604149
  N      -8.552738      3.379090      4.710196
  C      -9.690927      2.935318      5.301078
  N     -10.492240      1.973955      4.898940
  C     -10.127728      1.336210      3.740308
  C     -10.937014      0.316576      3.189387
  C     -10.536611     -0.289939      2.018785
  C      -9.310401      0.112423      1.421378
  N      -8.522270      1.051563      1.911813
  C      -8.936365      1.672074      3.040468
  C      -2.491388     -1.054418      3.949503
  C      -1.761993     -0.538256      2.694362
  C      -1.874881     -1.517229      1.530403
  O      -1.536442     -0.867464      0.274116
  C      -2.453669     -0.051143     -0.248232
  N      -3.645379      0.069893      0.308729
  C      -4.524363      0.937539     -0.265068
  N      -4.333537      1.693928     -1.322253
  C      -3.098798      1.571573     -1.919792
  C      -2.786742      2.329248     -3.069936
  C      -1.534740      2.185632     -3.639424
  C      -0.617985      1.281889     -3.057684
  N      -0.868995      0.553068     -1.981728
  C      -2.089241      0.695457     -1.424080
  C      -6.673176      0.977410      6.555124
  C      -6.848862     -0.409220      7.217392
  C      -7.954666     -1.193229      6.532890
  O      -7.488791     -1.423642      5.167913
  C      -8.251369     -2.171991      4.346338
  N      -9.376218     -2.698121      4.762911
  C     -10.066140     -3.455415      3.866732
  N      -9.736028     -3.735592      2.622206
  C      -8.567433     -3.166796      2.179675
  C      -8.124691     -3.376718      0.853608
  C      -6.963706     -2.764337      0.429881
  C      -6.245492     -1.937309      1.323558
  N      -6.636392     -1.724147      2.573314
  C      -7.770164     -2.343816      3.004823
  H      -3.263395      3.644055      2.035463
  H      -4.598759      2.480935      2.129897
  H      -4.636922      5.438495      3.025325
  H      -5.432061      4.744332      1.610045
  H      -7.037800      5.165306      3.492464
  H      -6.094392      4.088415      4.546506
  H      -9.960129      3.459240      6.223509
  H     -11.853026      0.050800      3.701741
  H     -11.135754     -1.091650      1.559976
  H      -8.957203     -0.415946      0.511523
  H      -1.944964     -1.899204      4.411955
  H      -3.490535     -1.421709      3.651240
  H      -0.703146     -0.308148      2.906060
  H      -2.255860      0.399391      2.387910
  H      -2.890526     -1.915102      1.460239
  H      -1.164768     -2.336698      1.601548
  H      -5.488843      1.014122      0.236952
  H      -3.534069      3.009409     -3.475289
  H      -1.234447      2.761100     -4.531584
  H       0.378090      1.163658     -3.503108
  H      -7.046696      0.913455      5.532913
  H      -7.277540      1.740527      7.081967
  H      -5.905187     -0.978269      7.123153
  H      -7.084132     -0.331262      8.293769
  H      -8.904497     -0.634161      6.487546
  H      -8.146517     -2.162875      7.019097
  H     -11.000961     -3.874462      4.237730
  H      -8.722546     -4.021462      0.200773
  H      -6.593036     -2.904204     -0.583983
  H      -5.325970     -1.445511      1.011667
  N      -5.200928      0.400657      3.786289
  H      -5.843570     -0.293793      3.303612
97
Coordinates from ORCA-job orca E -6477.647167529684
  N      -3.700440      2.956636      3.959566
  Mo     -4.189863      1.282705      4.858745
  N      -5.312198      1.454796      6.464754
  C      -4.771946      1.917026      7.741273
  C      -3.598896      2.852828      7.479509
  N      -2.744692      2.267405      6.420004
  C      -1.981773      3.291369      5.660332
  C      -2.906973      3.970753      4.662495
  C      -1.881704      1.170263      6.923198
  C      -1.503716      0.271145      5.766326
  N      -2.686764      0.004669      4.949363
  H      -2.295453      4.540760      3.934751
  H      -3.568172      4.707235      5.161877
  H      -1.187146      2.768504      5.110576
  H      -1.507001      4.020056      6.339072
  H      -1.101550     -0.679563      6.157286
  H      -0.698949      0.726830      5.160710
  H      -2.472080      0.587701      7.645839
  H      -0.989434      1.569421      7.445111
  H      -5.554246      2.458893      8.301786
  H      -4.470507      1.056053      8.370935
  H      -3.987898      3.815084      7.103593
  H      -3.012302      3.047791      8.392039
  C      -4.154147      3.381604      2.633836
  C      -5.142146      4.552865      2.655004
  C      -6.369427      4.315003      3.504735
  O      -7.078858      3.178241      2.959360
  C      -8.176159      2.784680      3.622849
  N      -8.547762      3.380683      4.740609
  C      -9.679836      2.916318      5.338846
  N     -10.476460      1.950115      4.933077
  C     -10.110886      1.343900      3.761297
  C     -10.918089      0.306017      3.201919
  C     -10.516605     -0.275015      2.021063
  C      -9.301456      0.136386      1.422572
  N      -8.520295      1.081393      1.916298
  C      -8.927657      1.701311      3.054997
  C      -2.491555     -1.050847      3.944895
  C      -1.776655     -0.538231      2.689981
  C      -1.890506     -1.527417      1.531804
  O      -1.554242     -0.886690      0.272759
  C      -2.459856     -0.059839     -0.249912
  N      -3.647746      0.082407      0.315468
  C      -4.495589      0.970387     -0.261580
  N      -4.288843      1.724198     -1.328752
  C      -3.078312      1.571043     -1.930116
  C      -2.765661      2.317661     -3.086953
  C      -1.526330      2.149389     -3.661414
  C      -0.597586      1.245818     -3.081112
  N      -0.857465      0.522815     -1.998054
  C      -2.085741      0.679054     -1.432838
  C      -6.690351      0.969387      6.539498
  C      -6.838234     -0.411631      7.205986
  C      -7.927305     -1.225222      6.525615
  O      -7.468625     -1.439475      5.165043
  C      -8.229831     -2.178905      4.357042
  N      -9.353649     -2.718690      4.781233
  C     -10.047849     -3.474059      3.886000
  N      -9.727041     -3.748937      2.637501
  C      -8.563566     -3.172456      2.183814
  C      -8.137312     -3.380387      0.846239
  C      -6.986728     -2.772301      0.411948
  C      -6.261559     -1.950062      1.305152
  N      -6.635185     -1.729196      2.562284
  C      -7.758627     -2.337376      3.006002
  H      -3.268581      3.683008      2.046818
  H      -4.612839      2.522618      2.130532
  H      -4.643721      5.451859      3.038269
  H      -5.441053      4.775489      1.615156
  H      -7.048510      5.174235      3.490700
  H      -6.101118      4.097919      4.556782
  H      -9.950515      3.418751      6.270181
  H     -11.826842      0.027198      3.714208
  H     -11.107309     -1.060023      1.555379
  H      -8.943551     -0.353048      0.514053
  H      -1.930140     -1.889495      4.399478
  H      -3.479776     -1.427748      3.654177
  H      -0.721687     -0.310467      2.894654
  H      -2.269288      0.394630      2.390434
  H      -2.914789     -1.940638      1.464353
  H      -1.162823     -2.348706      1.607921
  H      -5.467162      1.062433      0.252017
  H      -3.518822      3.000720     -3.491934
  H      -1.251773      2.698661     -4.553723
  H       0.390141      1.108437     -3.530431
  H      -7.065397      0.892335      5.519070
  H      -7.301314      1.719205      7.059938
  H      -5.886388     -0.958667      7.115953
  H      -7.070967     -0.329649      8.279038
  H      -8.886607     -0.695604      6.485572
  H      -8.089621     -2.195295      7.000220
  H     -10.980772     -3.907805      4.265436
  H      -8.742764     -4.020080      0.195837
  H      -6.626117     -2.906721     -0.610970
  H      -5.339299     -1.439141      0.979102
  N      -5.210164      0.418866      3.773573
  H      -5.858817     -0.264817      3.279611
97
Coordinates from ORCA-job orca E -6477.646773765779
  N      -3.705097      2.948182      3.935187
  Mo     -4.184334      1.276286      4.847476
  N      -5.312318      1.451056      6.457249
  C      -4.775381      1.921028      7.736211
  C      -3.602570      2.855528      7.469242
  N      -2.745135      2.267015      6.412122
  C      -1.984887      3.285627      5.648294
  C      -2.911130      3.962008      4.641511
  C      -1.883229      1.174307      6.925018
  C      -1.496060      0.263522      5.770175
  N      -2.678094      0.000777      4.948253
  H      -2.299970      4.530014      3.913182
  H      -3.573011      4.695304      5.141688
  H      -1.189088      2.761433      5.100554
  H      -1.511971      4.013182      6.329431
  H      -1.097007     -0.691745      6.176710
  H      -0.679202      0.709154      5.156807
  H      -2.477085      0.600829      7.656443
  H      -0.994616      1.574892      7.445098
  H      -5.559839      2.466368      8.292253
  H      -4.472807      1.065018      8.374831
  H      -3.992667      3.815704      7.084085
  H      -3.017941      3.056042      8.385095
  C      -4.168756      3.370977      2.609123
  C      -5.159154      4.541811      2.643735
  C      -6.375647      4.307663      3.517016
  O      -7.101927      3.164153      2.975379
  C      -8.184279      2.772796      3.636503
  N      -8.554937      3.377821      4.753631
  C      -9.684101      2.912290      5.360693
  N     -10.477845      1.931517      4.962370
  C     -10.106820      1.325934      3.791221
  C     -10.905685      0.298375      3.241216
  C     -10.501242     -0.295704      2.062639
  C      -9.288213      0.109674      1.462026
  N      -8.512122      1.072184      1.942874
  C      -8.926547      1.686725      3.076956
  C      -2.481471     -1.045137      3.944223
  C      -1.781904     -0.525857      2.690890
  C      -1.909552     -1.504402      1.530974
  O      -1.549146     -0.866955      0.277175
  C      -2.450106     -0.037068     -0.259934
  N      -3.655519      0.113132      0.281218
  C      -4.514570      0.993002     -0.308672
  N      -4.300548      1.731589     -1.366656
  C      -3.059088      1.578076     -1.946247
  C      -2.693779      2.333937     -3.098553
  C      -1.444025      2.156173     -3.648648
  C      -0.558812      1.233961     -3.048834
  N      -0.843165      0.514304     -1.972471
  C      -2.069924      0.685708     -1.432372
  C      -6.690780      0.960963      6.525483
  C      -6.831734     -0.416654      7.196455
  C      -7.926780     -1.224242      6.527373
  O      -7.474364     -1.435373      5.161189
  C      -8.233766     -2.159516      4.359728
  N      -9.356895     -2.711730      4.791810
  C     -10.054933     -3.466725      3.898980
  N      -9.743713     -3.742249      2.647249
  C      -8.589584     -3.179932      2.187289
  C      -8.175855     -3.385967      0.847951
  C      -7.024842     -2.754282      0.403517
  C      -6.296114     -1.937394      1.292164
  N      -6.658992     -1.717919      2.551244
  C      -7.777541     -2.328579      3.002706
  H      -3.291000      3.674196      2.009306
  H      -4.624494      2.506696      2.111940
  H      -4.665352      5.454889      3.018062
  H      -5.465458      4.753939      1.605910
  H      -7.045865      5.183876      3.522689
  H      -6.101248      4.089378      4.561591
  H      -9.956475      3.419017      6.293315
  H     -11.825984     -0.007536      3.767457
  H     -11.089674     -1.093804      1.604077
  H      -8.922788     -0.375530      0.563527
  H      -1.910046     -1.876205      4.381740
  H      -3.463958     -1.423338      3.669405
  H      -0.726286     -0.301473      2.883043
  H      -2.276425      0.407923      2.405188
  H      -2.939967     -1.893900      1.458033
  H      -1.200375     -2.340544      1.608014
  H      -5.481489      1.100400      0.180294
  H      -3.422617      3.027197     -3.517770
  H      -1.135971      2.708378     -4.535736
  H       0.426963      1.084135     -3.477830
  H      -7.060234      0.875869      5.496172
  H      -7.314024      1.712508      7.039593
  H      -5.883123     -0.965104      7.097612
  H      -7.054411     -0.334380      8.268465
  H      -8.886179     -0.687793      6.494430
  H      -8.087848     -2.196809      7.005214
  H     -10.981930     -3.899855      4.284849
  H      -8.782534     -4.019917      0.203862
  H      -6.669882     -2.883920     -0.620926
  H      -5.379193     -1.436657      0.961895
  N      -5.201921      0.409421      3.756175
  H      -5.855822     -0.268911      3.257417
97
Coordinates from ORCA-job orca E -6477.647045757935
  N      -3.720899      2.940063      3.930347
  Mo     -4.190835      1.267273      4.850608
  N      -5.305385      1.445526      6.470245
  C      -4.756338      1.911221      7.743011
  C      -3.595958      2.851564      7.474854
  N      -2.748866      2.268945      6.407107
  C      -2.003508      3.292724      5.636038
  C      -2.938744      3.957083      4.637974
  C      -1.876117      1.184992      6.909841
  C      -1.496640      0.269558      5.755491
  N      -2.680737     -0.000877      4.949575
  H      -2.342994      4.529980      3.914801
  H      -3.600362      4.679103      5.142487
  H      -1.207182      2.776141      5.081573
  H      -1.534352      4.028167      6.313162
  H      -1.091153     -0.676203      6.152054
  H      -0.696578      0.712543      5.135856
  H      -2.454332      0.613442      7.647523
  H      -0.990474      1.594585      7.415368
  H      -5.532871      2.447751      8.308363
  H      -4.447289      1.058013      8.367803
  H      -3.994353      3.803496      7.106999
  H      -3.004090      3.053485      8.384993
  C      -4.178809      3.353297      2.598616
  C      -5.166436      4.532865      2.622922
  C      -6.377438      4.306149      3.496905
  O      -7.107538      3.165916      2.957311
  C      -8.191747      2.780195      3.624073
  N      -8.554647      3.383372      4.737259
  C      -9.682639      2.922197      5.355270
  N     -10.482303      1.950736      4.972452
  C     -10.129484      1.320241      3.807300
  C     -10.935611      0.309362      3.274563
  C     -10.552059     -0.314001      2.098872
  C      -9.344531      0.079867      1.481468
  N      -8.554677      1.050426      1.947210
  C      -8.954590      1.666943      3.080910
  C      -2.493328     -1.060871      3.951458
  C      -1.776139     -0.547515      2.689310
  C      -1.898689     -1.529386      1.530499
  O      -1.545447     -0.884453      0.273008
  C      -2.443525     -0.052313     -0.259724
  N      -3.636184      0.093286      0.284030
  C      -4.478139      0.979861     -0.305477
  N      -4.254323      1.732521     -1.366170
  C      -3.022098      1.582959     -1.948885
  C      -2.693714      2.324040     -3.097828
  C      -1.447429      2.151295     -3.650764
  C      -0.539317      1.242122     -3.055746
  N      -0.814446      0.524404     -1.979565
  C      -2.044130      0.687706     -1.436278
  C      -6.688339      0.962430      6.554042
  C      -6.838510     -0.425228      7.213578
  C      -7.938161     -1.223629      6.539713
  O      -7.481357     -1.424548      5.165858
  C      -8.237695     -2.153478      4.347849
  N      -9.356974     -2.714789      4.767205
  C     -10.043796     -3.462243      3.865765
  N      -9.721158     -3.717698      2.614371
  C      -8.568893     -3.140089      2.168356
  C      -8.140606     -3.327579      0.835175
  C      -6.991529     -2.689169      0.407289
  C      -6.273708     -1.866058      1.304711
  N      -6.652077     -1.667402      2.560444
  C      -7.772627     -2.306406      2.996075
  H      -3.296841      3.645307      1.996324
  H      -4.633872      2.485426      2.112693
  H      -4.667843      5.447895      2.990353
  H      -5.474216      4.736849      1.590897
  H      -7.041591      5.179017      3.507031
  H      -6.094812      4.092518      4.529501
  H      -9.945121      3.434619      6.282747
  H     -11.849932      0.023257      3.812311
  H     -11.147056     -1.110808      1.653135
  H      -8.998782     -0.439706      0.575355
  H      -1.936977     -1.900974      4.409223
  H      -3.487079     -1.434600      3.661952
  H      -0.715094     -0.324547      2.886969
  H      -2.273921      0.394657      2.389480
  H      -2.921774     -1.917297      1.464860
  H      -1.192921     -2.363833      1.603372
  H      -5.452202      1.072724      0.187791
  H      -3.428706      3.012156     -3.515233
  H      -1.143405      2.706784     -4.539391
  H       0.473743      1.110625     -3.490189
  H      -7.065459      0.891414      5.529058
  H      -7.302221      1.718269      7.081325
  H      -5.892151     -0.975196      7.103431
  H      -7.059358     -0.355287      8.286837
  H      -8.899511     -0.680975      6.513484
  H      -8.104158     -2.205820      7.017388
  H     -10.972712     -3.916175      4.242282
  H      -8.736534     -3.967326      0.181297
  H      -6.629783     -2.814030     -0.611001
  H      -5.362646     -1.365086      0.991070
  N      -5.202424      0.382268      3.771558
  H      -5.843568     -0.325280      3.299132
97
Coordinates from ORCA-job orca E -6477.646395988246
  N      -3.725622      2.958480      3.963553
  Mo     -4.195093      1.285971      4.854078
  N      -5.305945      1.442737      6.463242
  C      -4.764449      1.907325      7.740016
  C      -3.606213      2.849632      7.478844
  N      -2.752943      2.274483      6.415825
  C      -2.006010      3.303313      5.657400
  C      -2.940160      3.972207      4.672752
  C      -1.880600      1.188051      6.913651
  C      -1.502671      0.291735      5.752840
  N      -2.685336      0.019645      4.940165
  H      -2.346046      4.549882      3.953905
  H      -3.597256      4.692177      5.181385
  H      -1.213674      2.791692      5.102267
  H      -1.533961      4.033710      6.336461
  H      -1.095352     -0.650514      6.137583
  H      -0.707517      0.748976      5.145672
  H      -2.461066      0.605295      7.639936
  H      -0.992382      1.594640      7.429718
  H      -5.549446      2.444130      8.304507
  H      -4.453031      1.050178      8.368938
  H      -4.005336      3.799073      7.109608
  H      -3.020478      3.050188      8.392644
  C      -4.179850      3.384033      2.636567
  C      -5.164673      4.565359      2.660671
  C      -6.391212      4.337097      3.521807
  O      -7.108073      3.202039      2.977259
  C      -8.199356      2.796441      3.647542
  N      -8.556136      3.390730      4.771310
  C      -9.672906      2.939615      5.380781
  N     -10.469547      1.980001      4.983878
  C     -10.127229      1.344099      3.810103
  C     -10.940225      0.298340      3.265318
  C     -10.553770     -0.284299      2.083849
  C      -9.346917      0.147466      1.466715
  N      -8.561459      1.095620      1.946524
  C      -8.958001      1.700461      3.088410
  C      -2.499059     -1.046140      3.948591
  C      -1.773719     -0.541387      2.689686
  C      -1.884545     -1.531320      1.533335
  O      -1.536338     -0.896043      0.272637
  C      -2.443719     -0.076014     -0.267843
  N      -3.631162      0.073488      0.274275
  C      -4.487288      0.948104     -0.322174
  N      -4.278308      1.684404     -1.390057
  C      -3.043785      1.533526     -1.972439
  C      -2.710139      2.270091     -3.130937
  C      -1.442898      2.106778     -3.685605
  C      -0.540863      1.200653     -3.080275
  N      -0.824372      0.485118     -1.994837
  C      -2.054588      0.649586     -1.451649
  C      -6.684805      0.951919      6.543790
  C      -6.828880     -0.435868      7.206077
  C      -7.920555     -1.247514      6.530728
  O      -7.462891     -1.452581      5.160159
  C      -8.223140     -2.193750      4.338121
  N      -9.337373     -2.747734      4.757771
  C     -10.028325     -3.501195      3.855709
  N      -9.709266     -3.749761      2.602514
  C      -8.554509     -3.154154      2.155005
  C      -8.127264     -3.328943      0.817312
  C      -6.983983     -2.707898      0.391831
  C      -6.263178     -1.889978      1.292569
  N      -6.637876     -1.698723      2.551231
  C      -7.758071     -2.338742      2.986045
  H      -3.293906      3.679902      2.043803
  H      -4.639584      2.524030      2.138853
  H      -4.660341      5.466923      3.037378
  H      -5.468167      4.785890      1.626656
  H      -7.066108      5.208310      3.515914
  H      -6.119160      4.116871      4.568204
  H      -9.926135      3.456025      6.314760
  H     -11.842038      0.015975      3.791731
  H     -11.145170     -1.068025      1.629228
  H      -9.005493     -0.350837      0.548644
  H      -1.949076     -1.884005      4.419541
  H      -3.497540     -1.422525      3.649370
  H      -0.718867     -0.311129      2.900830
  H      -2.266777      0.389806      2.379585
  H      -2.905159     -1.932351      1.462215
  H      -1.170198     -2.355943      1.617181
  H      -5.463874      1.043326      0.169319
  H      -3.452294      2.950763     -3.554161
  H      -1.136153      2.658731     -4.581281
  H       0.430975      1.049400     -3.508787
  H      -7.060118      0.882508      5.521944
  H      -7.301185      1.700774      7.072037
  H      -5.875270     -0.981056      7.109387
  H      -7.059440     -0.360864      8.280304
  H      -8.887072     -0.716893      6.500801
  H      -8.076521     -2.226944      7.010332
  H     -10.951661     -3.938808      4.230523
  H      -8.724885     -3.958972      0.158326
  H      -6.624725     -2.818512     -0.630910
  H      -5.346562     -1.358236      0.973649
  N      -5.213488      0.415377      3.774819
  H      -5.856997     -0.284683      3.297055
97
Coordinates from ORCA-job orca E -6477.647001502357
  N      -3.708630      2.956730      3.946223
  Mo     -4.194279      1.285524      4.841497
  N      -5.322326      1.445734      6.440231
  C      -4.795901      1.921404      7.719541
  C      -3.627058      2.855382      7.463064
  N      -2.764462      2.270887      6.415430
  C      -1.999001      3.290550      5.664024
  C      -2.914260      3.969805      4.649542
  C      -1.907723      1.180528      6.927051
  C      -1.516700      0.282004      5.770692
  N      -2.688520      0.015879      4.938336
  H      -2.291087      4.530664      3.917485
  H      -3.578263      4.716967      5.141394
  H      -1.196807      2.767043      5.125566
  H      -1.533918      4.017580      6.349825
  H      -1.119447     -0.666711      6.167181
  H      -0.704277      0.736030      5.173355
  H      -2.502747      0.603675      7.644577
  H      -1.024725      1.581111      7.457224
  H      -5.585932      2.468845      8.266977
  H      -4.496503      1.068330      8.364058
  H      -4.015389      3.808334      7.076626
  H      -3.050910      3.058917      8.381932
  C      -4.166913      3.384819      2.623019
  C      -5.145251      4.565065      2.658269
  C      -6.364243      4.336086      3.526211
  O      -7.090131      3.203319      2.981917
  C      -8.173462      2.799839      3.654734
  N      -8.525596      3.399058      4.779610
  C      -9.642937      2.921671      5.396860
  N     -10.441321      1.941680      5.000309
  C     -10.089242      1.350870      3.819392
  C     -10.895144      0.314315      3.269003
  C     -10.506425     -0.255146      2.080800
  C      -9.305739      0.162037      1.464308
  N      -8.527085      1.108270      1.945860
  C      -8.921917      1.725209      3.092703
  C      -2.487075     -1.040232      3.938401
  C      -1.779749     -0.522160      2.682053
  C      -1.897213     -1.504628      1.529135
  O      -1.544697     -0.872597      0.275648
  C      -2.449277     -0.051074     -0.265991
  N      -3.654531      0.092261      0.274664
  C      -4.506551      0.971017     -0.322389
  N      -4.282722      1.715207     -1.388994
  C      -3.050180      1.561991     -1.966638
  C      -2.700347      2.309084     -3.123854
  C      -1.461093      2.131755     -3.670975
  C      -0.553773      1.226220     -3.065775
  N      -0.828506      0.512165     -1.984478
  C      -2.063799      0.674249     -1.444917
  C      -6.698241      0.947466      6.511340
  C      -6.837416     -0.430901      7.191504
  C      -7.923554     -1.254576      6.524315
  O      -7.471057     -1.467794      5.161886
  C      -8.235951     -2.202313      4.356330
  N      -9.356445     -2.745726      4.784471
  C     -10.057214     -3.506198      3.889171
  N      -9.744343     -3.776096      2.637216
  C      -8.583049     -3.194983      2.181235
  C      -8.161761     -3.394520      0.841817
  C      -7.009193     -2.778841      0.405786
  C      -6.282288     -1.967818      1.299957
  N      -6.651129     -1.754780      2.559116
  C      -7.773566     -2.361078      3.003314
  H      -3.285949      3.680209      2.026203
  H      -4.633028      2.526332      2.122691
  H      -4.639761      5.468884      3.031673
  H      -5.454348      4.784143      1.621398
  H      -7.033639      5.206734      3.528203
  H      -6.089233      4.111616      4.573287
  H      -9.899306      3.422438      6.336536
  H     -11.793442      0.022536      3.794685
  H     -11.102829     -1.061031      1.622248
  H      -8.963071     -0.336730      0.546098
  H      -1.921347     -1.873996      4.387835
  H      -3.472027     -1.420672      3.654457
  H      -0.722466     -0.289702      2.880550
  H      -2.281742      0.408311      2.385356
  H      -2.921235     -1.900018      1.451651
  H      -1.184785     -2.332417      1.616102
  H      -5.479464      1.070792      0.165660
  H      -3.432816      2.995963     -3.549001
  H      -1.156309      2.682805     -4.562513
  H       0.462167      1.095221     -3.496543
  H      -7.065744      0.863792      5.488159
  H      -7.322022      1.695984      7.024941
  H      -5.880010     -0.977269      7.107217
  H      -7.073350     -0.338926      8.266048
  H      -8.889851     -0.734935      6.490725
  H      -8.070225     -2.225229      7.002446
  H     -10.981262     -3.922440      4.269176
  H      -8.767649     -4.027019      0.190642
  H      -6.649594     -2.906114     -0.618551
  H      -5.360776     -1.462936      0.972683
  N      -5.208465      0.426572      3.748378
  H      -5.861256     -0.249544      3.247924
97
Coordinates from ORCA-job orca E -6477.647438704247
  N      -3.718600      2.948291      3.921202
  Mo     -4.194760      1.272360      4.836265
  N      -5.325418      1.451526      6.446846
  C      -4.789099      1.929333      7.719650
  C      -3.618612      2.869026      7.450769
  N      -2.760954      2.277625      6.395127
  C      -2.004003      3.299508      5.628398
  C      -2.929626      3.967583      4.622212
  C      -1.895906      1.189549      6.910142
  C      -1.506542      0.266141      5.764326
  N      -2.686455     -0.001616      4.949248
  H      -2.321532      4.533257      3.892810
  H      -3.590623      4.704310      5.118806
  H      -1.205288      2.778333      5.083354
  H      -1.536908      4.036068      6.306408
  H      -1.106753     -0.690410      6.173886
  H      -0.690651      0.708679      5.148383
  H      -2.485574      0.621713      7.644355
  H      -1.011704      1.598109      7.421850
  H      -5.570932      2.472534      8.273846
  H      -4.486508      1.077370      8.354668
  H      -4.008836      3.827797      7.068036
  H      -3.034167      3.075921      8.362290
  C      -4.187378      3.365804      2.596433
  C      -5.171597      4.544011      2.633243
  C      -6.378739      4.316829      3.515026
  O      -7.117200      3.181346      2.978093
  C      -8.192555      2.795498      3.654090
  N      -8.545980      3.397693      4.774969
  C      -9.665910      2.924372      5.403466
  N     -10.464514      1.943730      5.022824
  C     -10.114044      1.339562      3.847906
  C     -10.919455      0.316458      3.315367
  C     -10.539140     -0.292858      2.131230
  C      -9.340329      0.110443      1.504916
  N      -8.555564      1.087973      1.966978
  C      -8.948335      1.702751      3.109716
  C      -2.489971     -1.059245      3.954165
  C      -1.779458     -0.542765      2.695678
  C      -1.904489     -1.522879      1.531595
  O      -1.532788     -0.884746      0.277096
  C      -2.415030     -0.043834     -0.256144
  N      -3.612554      0.112754      0.293259
  C      -4.450246      1.005061     -0.294200
  N      -4.230832      1.746517     -1.356045
  C      -3.005559      1.581714     -1.942454
  C      -2.661276      2.324687     -3.096322
  C      -1.408247      2.143976     -3.654780
  C      -0.512230      1.225157     -3.060543
  N      -0.795896      0.508358     -1.981124
  C      -2.021827      0.684313     -1.433435
  C      -6.698787      0.950710      6.522647
  C      -6.831617     -0.428991      7.192648
  C      -7.918442     -1.249033      6.522521
  O      -7.471979     -1.452198      5.151569
  C      -8.234861     -2.185542      4.341495
  N      -9.349979     -2.746510      4.771638
  C     -10.041699     -3.487165      3.874904
  N      -9.733630     -3.746941      2.618799
  C      -8.586095     -3.174640      2.160661
  C      -8.173985     -3.368464      0.819190
  C      -7.026047     -2.721856      0.379697
  C      -6.299834     -1.904012      1.274673
  N      -6.664878     -1.705611      2.536533
  C      -7.779184     -2.331272      2.983296
  H      -3.312845      3.660334      1.989331
  H      -4.649546      2.500099      2.108007
  H      -4.668952      5.457275      2.997193
  H      -5.488262      4.750869      1.598948
  H      -7.040851      5.190387      3.529639
  H      -6.092625      4.096697      4.552256
  H      -9.924100      3.428006      6.337972
  H     -11.825423      0.022632      3.857892
  H     -11.132252     -1.087687      1.685858
  H      -8.993817     -0.378081      0.596429
  H      -1.924991     -1.894823      4.405133
  H      -3.476243     -1.437267      3.672816
  H      -0.721449     -0.320225      2.891198
  H      -2.271389      0.396429      2.405033
  H      -2.936110     -1.904777      1.454462
  H      -1.205938     -2.363904      1.609873
  H      -5.419355      1.111431      0.201808
  H      -3.399261      3.015804     -3.511114
  H      -1.112796      2.687575     -4.542970
  H       0.469825      1.070115     -3.495196
  H      -7.072323      0.866914      5.498078
  H      -7.320063      1.698098      7.041187
  H      -5.877485     -0.969326      7.096073
  H      -7.056950     -0.346749      8.265968
  H      -8.885227     -0.728555      6.497776
  H      -8.061893     -2.225524      6.997249
  H     -10.969645     -3.946374      4.260970
  H      -8.777798     -4.004715      0.168466
  H      -6.672391     -2.844612     -0.645266
  H      -5.389674     -1.408558      0.952206
  N      -5.205476      0.389855      3.752873
  H      -5.846909     -0.314754      3.270241
97
Coordinates from ORCA-job orca E -6477.647160547526
  N      -3.740202      2.953547      3.933680
  Mo     -4.200966      1.278063      4.843887
  N      -5.321167      1.441555      6.458185
  C      -4.782592      1.917805      7.734228
  C      -3.624694      2.862888      7.464670
  N      -2.763750      2.279331      6.405677
  C      -2.015496      3.304205      5.635273
  C      -2.951703      3.969352      4.639338
  C      -1.890231      1.192981      6.917114
  C      -1.504836      0.290836      5.759542
  N      -2.686055      0.015983      4.943749
  H      -2.355126      4.542598      3.916179
  H      -3.610490      4.691623      5.143724
  H      -1.219507      2.787195      5.082144
  H      -1.544559      4.038587      6.311505
  H      -1.096506     -0.649979      6.152649
  H      -0.706211      0.743373      5.149739
  H      -2.478539      0.610702      7.648210
  H      -0.999971      1.600074      7.436616
  H      -5.568635      2.452428      8.294665
  H      -4.467157      1.068333      8.369176
  H      -4.027593      3.813422      7.081324
  H      -3.040759      3.073367      8.379640
  C      -4.206224      3.373718      2.603873
  C      -5.192318      4.553043      2.629835
  C      -6.401945      4.331944      3.511033
  O      -7.137484      3.194978      2.979725
  C      -8.214906      2.799657      3.665559
  N      -8.560690      3.401496      4.787258
  C      -9.670666      2.950501      5.420809
  N     -10.469262      1.981851      5.050393
  C     -10.139098      1.336296      3.879211
  C     -10.952641      0.300741      3.361711
  C     -10.582631     -0.308808      2.179635
  C      -9.386581      0.115166      1.538206
  N      -8.600013      1.077613      1.989499
  C      -8.983624      1.682494      3.132180
  C      -2.495964     -1.048785      3.952945
  C      -1.787335     -0.547085      2.691547
  C      -1.910799     -1.537412      1.537872
  O      -1.542824     -0.905358      0.279287
  C      -2.430890     -0.067518     -0.268939
  N      -3.628980      0.104071      0.261258
  C      -4.463971      0.992473     -0.344894
  N      -4.225408      1.723073     -1.411392
  C      -2.982872      1.548956     -1.981040
  C      -2.622498      2.275677     -3.136415
  C      -1.374743      2.076163     -3.674745
  C      -0.496824      1.154486     -3.059265
  N      -0.793223      0.453679     -1.977655
  C      -2.020802      0.645693     -1.448623
  C      -6.694825      0.933506      6.538290
  C      -6.813865     -0.456644      7.192606
  C      -7.900049     -1.277125      6.520419
  O      -7.450582     -1.456468      5.141690
  C      -8.203344     -2.169070      4.325285
  N      -9.313198     -2.747616      4.747602
  C     -10.004417     -3.494522      3.841247
  N      -9.692294     -3.728661      2.583506
  C      -8.549884     -3.128055      2.132567
  C      -8.135097     -3.289409      0.790219
  C      -7.000995     -2.647405      0.359750
  C      -6.279455     -1.828120      1.261599
  N      -6.643185     -1.643806      2.524563
  C      -7.752191     -2.297969      2.964653
  H      -3.325018      3.665330      1.997448
  H      -4.670605      2.510823      2.117420
  H      -4.689775      5.463744      2.992089
  H      -5.506337      4.758129      1.596024
  H      -7.065515      5.209074      3.519778
  H      -6.116673      4.115936      4.549543
  H      -9.916339      3.471070      6.351959
  H     -11.857702     -0.001268      3.916386
  H     -11.180163     -1.108826      1.744606
  H      -9.051067     -0.381852      0.628142
  H      -1.933777     -1.880452      4.412066
  H      -3.487505     -1.427712      3.670790
  H      -0.729935     -0.322929      2.890876
  H      -2.283017      0.386071      2.389451
  H      -2.941053     -1.923322      1.465545
  H      -1.205889     -2.378003      1.622875
  H      -5.441164      1.109627      0.135906
  H      -3.335934      2.973749     -3.569491
  H      -1.042664      2.622342     -4.568049
  H       0.513945      0.999018     -3.481367
  H      -7.074123      0.857754      5.512163
  H      -7.322290      1.674089      7.068623
  H      -5.856703     -0.984426      7.081353
  H      -7.032409     -0.392892      8.264510
  H      -8.874173     -0.756814      6.506188
  H      -8.038454     -2.267117      6.991124
  H     -10.926012     -3.967180      4.221610
  H      -8.731624     -3.915464      0.133031
  H      -6.649648     -2.749418     -0.665928
  H      -5.371091     -1.291880      0.940956
  N      -5.212643      0.391770      3.765569
  H      -5.853131     -0.323925      3.299569
97
Coordinates from ORCA-job orca E -6477.647210516711
  N      -3.729293      2.963023      3.943007
  Mo     -4.204360      1.286623      4.837315
  N      -5.323944      1.442641      6.444178
  C      -4.789089      1.913211      7.720678
  C      -3.630612      2.852396      7.462109
  N      -2.770824      2.272327      6.408753
  C      -2.014333      3.295179      5.651671
  C      -2.937693      3.970977      4.651126
  C      -1.907784      1.186070      6.914624
  C      -1.519991      0.287755      5.755833
  N      -2.696157      0.021273      4.929858
  H      -2.330274      4.539353      3.928547
  H      -3.595235      4.702274      5.152599
  H      -1.216254      2.774956      5.103870
  H      -1.546089      4.023219      6.334690
  H      -1.118085     -0.658145      6.147277
  H      -0.712935      0.742142      5.153699
  H      -2.494967      0.608680      7.636670
  H      -1.025377      1.589398      7.436453
  H      -5.577309      2.453039      8.277617
  H      -4.480725      1.059917      8.357156
  H      -4.026964      3.797673      7.082943
  H      -3.052138      3.059253      8.379671
  C      -4.191703      3.394317      2.624548
  C      -5.165582      4.577051      2.667152
  C      -6.387829      4.350648      3.535316
  O      -7.121641      3.226632      2.983663
  C      -8.192433      2.822586      3.663618
  N      -8.540844      3.406255      4.793807
  C      -9.648217      2.922951      5.422909
  N     -10.442121      1.942579      5.034805
  C     -10.101849      1.339787      3.851550
  C     -10.906191      0.306220      3.312642
  C     -10.527758     -0.268119      2.123017
  C      -9.337945      0.156439      1.491734
  N      -8.556839      1.118771      1.961327
  C      -8.944332      1.726368      3.111301
  C      -2.502989     -1.043403      3.935951
  C      -1.784031     -0.532083      2.674954
  C      -1.901424     -1.514584      1.522271
  O      -1.537772     -0.886648      0.267593
  C      -2.440578     -0.064972     -0.288570
  N      -3.638316      0.089923      0.230655
  C      -4.478186      0.969293     -0.382958
  N      -4.240004      1.708184     -1.448806
  C      -2.996335      1.550555     -2.007091
  C      -2.637633      2.285114     -3.160343
  C      -1.373200      2.109923     -3.688844
  C      -0.477144      1.204423     -3.065938
  N      -0.779464      0.492543     -1.985702
  C      -2.025698      0.659623     -1.465799
  C      -6.700661      0.946065      6.528665
  C      -6.831369     -0.438103      7.200156
  C      -7.918657     -1.263627      6.541944
  O      -7.467759     -1.466282      5.169420
  C      -8.231131     -2.212618      4.355774
  N      -9.340237     -2.777979      4.785163
  C     -10.036977     -3.544360      3.889084
  N      -9.727164     -3.787748      2.633031
  C      -8.578369     -3.183601      2.176628
  C      -8.160921     -3.351595      0.835841
  C      -7.020442     -2.717190      0.400806
  C      -6.298720     -1.905150      1.295547
  N      -6.663990     -1.716507      2.556498
  C      -7.778209     -2.359225      3.000056
  H      -3.312556      3.685586      2.023956
  H      -4.662235      2.539576      2.128503
  H      -4.654025      5.474559      3.042565
  H      -5.477773      4.803052      1.638838
  H      -7.054613      5.232802      3.543258
  H      -6.111572      4.114231      4.576221
  H      -9.898921      3.417874      6.364546
  H     -11.798756      0.008936      3.850506
  H     -11.118982     -1.066152      1.672515
  H      -9.008879     -0.355799      0.564560
  H      -1.947567     -1.877541      4.400130
  H      -3.496024     -1.424120      3.642013
  H      -0.726258     -0.305772      2.877812
  H      -2.282752      0.402019      2.373030
  H      -2.922869     -1.898313      1.444001
  H      -1.200218     -2.349422      1.614006
  H      -5.462668      1.069379      0.088530
  H      -3.367046      2.969548     -3.599424
  H      -1.051978      2.657443     -4.578393
  H       0.515412      1.054309     -3.476719
  H      -7.077639      0.871630      5.508281
  H      -7.320580      1.693238      7.054573
  H      -5.874762     -0.974287      7.099916
  H      -7.056726     -0.357780      8.272866
  H      -8.892417     -0.745615      6.519408
  H      -8.056294     -2.243899      7.025464
  H     -10.945924     -3.963115      4.269669
  H      -8.763149     -3.995795      0.182568
  H      -6.666627     -2.830301     -0.623139
  H      -5.387836     -1.387172      0.970225
  N      -5.222722      0.425053      3.749453
  H      -5.875777     -0.259089      3.261083
97
Coordinates from ORCA-job orca E -6477.649574949011
  N      -3.722838      2.937917      3.932796
  Mo     -4.178784      1.268382      4.858107
  N      -5.296788      1.447864      6.469312
  C      -4.757191      1.936547      7.737443
  C      -3.599614      2.879696      7.458175
  N      -2.741910      2.289214      6.405230
  C      -1.998871      3.310375      5.628168
  C      -2.934816      3.963423      4.623270
  C      -1.863522      1.214586      6.920398
  C      -1.479384      0.297879      5.772448
  N      -2.663327      0.010063      4.967333
  H      -2.335604      4.527557      3.888398
  H      -3.596170      4.697230      5.118721
  H      -1.198923      2.792303      5.082766
  H      -1.533614      4.053746      6.298141
  H      -1.065140     -0.642204      6.176420
  H      -0.681910      0.748018      5.151725
  H      -2.440574      0.642491      7.660300
  H      -0.976396      1.633551      7.425831
  H      -5.542544      2.478537      8.291912
  H      -4.443630      1.092463      8.380434
  H      -4.000729      3.824826      7.067144
  H      -3.015588      3.100766      8.368045
  C      -4.195813      3.348282      2.606112
  C      -5.170072      4.534992      2.635749
  C      -6.390766      4.312316      3.501664
  O      -7.134975      3.202815      2.929542
  C      -8.207349      2.782190      3.600430
  N      -8.544031      3.328431      4.754422
  C      -9.645125      2.826537      5.378160
  N     -10.439260      1.859097      4.968924
  C     -10.113835      1.298870      3.760074
  C     -10.920092      0.280019      3.201863
  C     -10.564881     -0.252372      1.980536
  C      -9.394872      0.214779      1.337874
  N      -8.610096      1.165572      1.827540
  C      -8.973781      1.711583      3.012683
  C      -2.472012     -1.061125      3.982944
  C      -1.785578     -0.552255      2.707303
  C      -1.939674     -1.528843      1.548403
  O      -1.574091     -0.894939      0.293355
  C      -2.457148     -0.046950     -0.244212
  N      -3.655316      0.121367      0.287561
  C      -4.483418      1.020869     -0.310331
  N      -4.240946      1.762822     -1.369323
  C      -3.005150      1.588004     -1.940236
  C      -2.641336      2.326293     -3.090285
  C      -1.390202      2.128612     -3.633796
  C      -0.510836      1.199105     -3.028933
  N      -0.812458      0.486862     -1.952043
  C      -2.043302      0.677134     -1.417739
  C      -6.667776      0.938776      6.561253
  C      -6.777944     -0.452054      7.217910
  C      -7.871921     -1.277576      6.566929
  O      -7.453347     -1.458721      5.181924
  C      -8.225792     -2.191011      4.380432
  N      -9.319373     -2.773685      4.829647
  C     -10.026091     -3.526529      3.940999
  N      -9.743081     -3.762506      2.676145
  C      -8.614073     -3.153580      2.198109
  C      -8.225140     -3.321089      0.847386
  C      -7.097361     -2.671879      0.391888
  C      -6.363738     -1.852107      1.277453
  N      -6.703891     -1.669083      2.547878
  C      -7.801574     -2.319188      3.011733
  H      -3.319411      3.630727      1.994046
  H      -4.669219      2.485225      2.125743
  H      -4.661306      5.437651      3.009374
  H      -5.477116      4.753888      1.601515
  H      -7.042851      5.197187      3.523795
  H      -6.119442      4.062144      4.538232
  H      -9.887173      3.291417      6.338840
  H     -11.803800     -0.052287      3.750191
  H     -11.160733     -1.036131      1.511583
  H      -9.083170     -0.229337      0.386982
  H      -1.894985     -1.884237      4.440816
  H      -3.462248     -1.453726      3.716644
  H      -0.722286     -0.334040      2.883718
  H      -2.281852      0.387311      2.424168
  H      -2.975749     -1.893638      1.481858
  H      -1.252536     -2.380641      1.622190
  H      -5.463790      1.130219      0.165243
  H      -3.359900      3.028536     -3.515087
  H      -1.067753      2.675885     -4.521082
  H       0.484314      1.036252     -3.453605
  H      -7.057340      0.868361      5.541595
  H      -7.287759      1.675484      7.101019
  H      -5.820035     -0.981061      7.095421
  H      -6.982454     -0.384311      8.296008
  H      -8.848020     -0.767858      6.572652
  H      -7.992372     -2.263057      7.037499
  H     -10.933184     -3.988396      4.344134
  H      -8.833616     -3.958977      0.204544
  H      -6.764740     -2.777193     -0.641191
  H      -5.466399     -1.323211      0.936593
  N      -5.194046      0.372887      3.792611
  H      -5.837469     -0.339378      3.328045
97
Coordinates from ORCA-job orca E -6477.648614958518
  N      -3.713030      2.920805      3.923975
  Mo     -4.161264      1.255027      4.861280
  N      -5.290427      1.450910      6.463117
  C      -4.759362      1.949249      7.730835
  C      -3.600650      2.892965      7.450585
  N      -2.736205      2.298747      6.405461
  C      -1.997787      3.320157      5.623380
  C      -2.934108      3.958057      4.608135
  C      -1.850838      1.235535      6.931603
  C      -1.458291      0.312514      5.791606
  N      -2.639485      0.005428      4.990317
  H      -2.334681      4.520182      3.869348
  H      -3.603209      4.693259      5.094665
  H      -1.190188      2.805349      5.086574
  H      -1.542335      4.073304      6.289366
  H      -1.034003     -0.621325      6.203641
  H      -0.665267      0.766221      5.166288
  H      -2.423888      0.665412      7.676351
  H      -0.967100      1.666480      7.433111
  H      -5.547982      2.495300      8.275694
  H      -4.450212      1.110166      8.382139
  H      -4.000719      3.835970      7.050091
  H      -3.021708      3.122432      8.361045
  C      -4.191357      3.317611      2.594486
  C      -5.168898      4.502218      2.616282
  C      -6.381521      4.280260      3.492591
  O      -7.124898      3.165525      2.929938
  C      -8.180642      2.728088      3.617690
  N      -8.510949      3.277348      4.773213
  C      -9.584290      2.748609      5.423124
  N     -10.347232      1.743494      5.045622
  C     -10.027883      1.185032      3.835370
  C     -10.803960      0.124440      3.312531
  C     -10.469606     -0.396957      2.080072
  C      -9.353734      0.128127      1.388201
  N      -8.590805      1.110511      1.848536
  C      -8.929611      1.638051      3.050080
  C      -2.424700     -1.062491      4.006967
  C      -1.763279     -0.533596      2.726418
  C      -1.893878     -1.511017      1.564760
  O      -1.542272     -0.863070      0.312683
  C      -2.451547     -0.054952     -0.238981
  N      -3.672482      0.048520      0.264678
  C      -4.531234      0.905431     -0.352744
  N      -4.300455      1.662810     -1.402757
  C      -3.044990      1.553377     -1.943658
  C      -2.690587      2.313812     -3.083607
  C      -1.421430      2.178350     -3.600094
  C      -0.512054      1.290718     -2.978333
  N      -0.800766      0.562207     -1.909469
  C      -2.049624      0.691042     -1.401606
  C      -6.667560      0.958438      6.541698
  C      -6.809539     -0.434431      7.185871
  C      -7.924024     -1.224080      6.525029
  O      -7.508275     -1.403871      5.140602
  C      -8.311148     -2.078248      4.321436
  N      -9.451500     -2.586337      4.743899
  C     -10.184513     -3.286611      3.837066
  N      -9.885535     -3.549164      2.580640
  C      -8.704832     -3.024881      2.131937
  C      -8.283289     -3.245086      0.797840
  C      -7.096497     -2.682834      0.373643
  C      -6.342708     -1.894357      1.271790
  N      -6.708459     -1.671806      2.529533
  C      -7.861419     -2.236541      2.964074
  H      -3.319205      3.593106      1.973213
  H      -4.667565      2.448437      2.127578
  H      -4.662681      5.412052      2.977313
  H      -5.482889      4.707872      1.580343
  H      -7.034919      5.161843      3.518766
  H      -6.101404      4.033799      4.527692
  H      -9.824983      3.218963      6.382044
  H     -11.651348     -0.244890      3.893173
  H     -11.047837     -1.208440      1.634204
  H      -9.074301     -0.281904      0.417013
  H      -1.817370     -1.864863      4.462103
  H      -3.402522     -1.486672      3.751519
  H      -0.705361     -0.285209      2.894685
  H      -2.286712      0.392777      2.449682
  H      -2.919791     -1.903467      1.496283
  H      -1.184957     -2.345248      1.637029
  H      -5.529236      0.961441      0.094980
  H      -3.433329      2.981150     -3.522574
  H      -1.107978      2.742284     -4.478472
  H       0.501676      1.179501     -3.382002
  H      -7.050558      0.902144      5.518703
  H      -7.279970      1.699692      7.082730
  H      -5.864382     -0.986729      7.061275
  H      -7.014503     -0.369648      8.264940
  H      -8.884805     -0.688529      6.533728
  H      -8.072351     -2.208723      6.984418
  H     -11.133170     -3.689648      4.217153
  H      -8.911548     -3.848508      0.142932
  H      -6.737057     -2.826558     -0.646398
  H      -5.406967     -1.426783      0.952338
  N      -5.170154      0.344092      3.802249
  H      -5.808933     -0.378411      3.340245
97
Coordinates from ORCA-job orca E -6477.650366226035
  N      -3.710455      2.907350      3.927298
  Mo     -4.174751      1.251818      4.874553
  N      -5.283159      1.470870      6.488479
  C      -4.730376      1.967287      7.747651
  C      -3.563420      2.893703      7.451733
  N      -2.718931      2.282128      6.400785
  C      -1.975308      3.291173      5.608289
  C      -2.913181      3.936938      4.600784
  C      -1.842869      1.209103      6.921812
  C      -1.476229      0.276681      5.780846
  N      -2.670243     -0.019308      4.993967
  H      -2.313959      4.488340      3.855353
  H      -3.567551      4.681869      5.090293
  H      -1.178900      2.765084      5.065622
  H      -1.504614      4.041090      6.267230
  H      -1.058356     -0.660183      6.190673
  H      -0.685594      0.718679      5.144860
  H      -2.415080      0.650192      7.675497
  H      -0.947553      1.629784      7.410912
  H      -5.505528      2.524368      8.300769
  H      -4.423187      1.126463      8.397640
  H      -3.954150      3.839973      7.051707
  H      -2.971805      3.118931      8.355239
  C      -4.183095      3.300113      2.594931
  C      -5.151143      4.491548      2.608458
  C      -6.378451      4.264874      3.462629
  O      -7.122117      3.171931      2.859869
  C      -8.183760      2.714653      3.524727
  N      -8.514614      3.218748      4.700166
  C      -9.594216      2.673205      5.323503
  N     -10.365045      1.693204      4.901182
  C     -10.048311      1.183458      3.668491
  C     -10.838637      0.160010      3.095028
  C     -10.508936     -0.307160      1.840175
  C      -9.384683      0.235418      1.174966
  N      -8.609867      1.185609      1.681222
  C      -8.942528      1.657822      2.907082
  C      -2.471338     -1.085844      4.004926
  C      -1.818740     -0.555116      2.719397
  C      -1.972750     -1.519540      1.550143
  O      -1.607193     -0.867151      0.304444
  C      -2.496274     -0.031239     -0.238913
  N      -3.713561      0.097631      0.264750
  C      -4.549567      0.983021     -0.343919
  N      -4.297995      1.747958     -1.383580
  C      -3.044768      1.613746     -1.924103
  C      -2.669665      2.379169     -3.053472
  C      -1.402784      2.217183     -3.571290
  C      -0.518052      1.297724     -2.960357
  N      -0.827449      0.563694     -1.900701
  C      -2.073118      0.718948     -1.391957
  C      -6.655649      0.971124      6.598464
  C      -6.767336     -0.417331      7.258972
  C      -7.879030     -1.233547      6.628551
  O      -7.482408     -1.411430      5.238653
  C      -8.266286     -2.130531      4.439168
  N      -9.363568     -2.706718      4.887433
  C     -10.075646     -3.446412      3.995430
  N      -9.794441     -3.682372      2.729672
  C      -8.659073     -3.085505      2.254710
  C      -8.263870     -3.264106      0.906915
  C      -7.128176     -2.623794      0.456084
  C      -6.396626     -1.801734      1.342346
  N      -6.736728     -1.618323      2.613181
  C      -7.842119     -2.256179      3.071341
  H      -3.307337      3.563155      1.973414
  H      -4.667168      2.432942      2.133353
  H      -4.645475      5.395668      2.983452
  H      -5.448447      4.705643      1.570016
  H      -7.023777      5.153252      3.499451
  H      -6.116716      3.990626      4.495428
  H      -9.836627      3.108091      6.298424
  H     -11.691684     -0.224913      3.656659
  H     -11.096135     -1.088616      1.356878
  H      -9.109412     -0.133762      0.185043
  H      -1.861821     -1.890521      4.452837
  H      -3.453803     -1.507387      3.758305
  H      -0.755810     -0.321609      2.877422
  H      -2.332973      0.380814      2.456003
  H      -3.006122     -1.888137      1.479895
  H      -1.282830     -2.369992      1.613996
  H      -5.546634      1.060056      0.103485
  H      -3.394438      3.071509     -3.484149
  H      -1.073307      2.783962     -4.442386
  H       0.490424      1.164450     -3.364192
  H      -7.061625      0.905388      5.585084
  H      -7.261747      1.710966      7.148826
  H      -5.816383     -0.955829      7.121583
  H      -6.951217     -0.345173      8.340914
  H      -8.851649     -0.719024      6.652273
  H      -7.995547     -2.219018      7.097875
  H     -10.987288     -3.905309      4.395164
  H      -8.873778     -3.896956      0.261606
  H      -6.791242     -2.732747     -0.575414
  H      -5.501912     -1.273222      1.002315
  N      -5.210092      0.355064      3.828628
  H      -5.866445     -0.357711      3.371637
97
Coordinates from ORCA-job orca E -6477.644700000791
  N      -3.671805      2.912137      3.905041
  Mo     -4.155932      1.262247      4.843240
  N      -5.253555      1.485425      6.461618
  C      -4.687922      1.966627      7.722956
  C      -3.512108      2.877478      7.430300
  N      -2.678580      2.260939      6.371757
  C      -1.927251      3.266044      5.581239
  C      -2.862851      3.927034      4.585449
  C      -1.813914      1.170440      6.882812
  C      -1.468947      0.244788      5.731274
  N      -2.671288     -0.029815      4.946258
  H      -2.264440      4.477173      3.848003
  H      -3.503862      4.669315      5.081852
  H      -1.140607      2.735648      5.030202
  H      -1.443883      4.006011      6.242100
  H      -1.061874     -0.693393      6.126258
  H      -0.681646      0.681335      5.098422
  H      -2.392173      0.611383      7.635687
  H      -0.906712      1.573102      7.373231
  H      -5.454340      2.528942      8.284583
  H      -4.386993      1.118492      8.366866
  H      -3.893133      3.829147      7.038669
  H      -2.914985      3.088411      8.335698
  C      -4.127208      3.303534      2.563747
  C      -5.101908      4.491104      2.546271
  C      -6.349167      4.253721      3.369772
  O      -7.058586      3.149905      2.748361
  C      -8.131465      2.666620      3.386894
  N      -8.505801      3.167138      4.549612
  C      -9.585830      2.614114      5.145797
  N     -10.323009      1.625335      4.710405
  C      -9.970602      1.092117      3.489497
  C     -10.727331      0.042794      2.904149
  C     -10.351915     -0.429955      1.666470
  C      -9.216481      0.141507      1.029775
  N      -8.477460      1.107438      1.547026
  C      -8.856188      1.575250      2.755650
  C      -2.498533     -1.080508      3.935368
  C      -1.842674     -0.535519      2.658142
  C      -2.053156     -1.448572      1.456618
  O      -1.657243     -0.763504      0.236858
  C      -2.476598      0.185448     -0.232497
  N      -3.643286      0.426708      0.331468
  C      -4.398509      1.432821     -0.191938
  N      -4.103901      2.218868     -1.203320
  C      -2.891847      1.973978     -1.807686
  C      -2.478601      2.750922     -2.911647
  C      -1.257984      2.476255     -3.492382
  C      -0.465321      1.430013     -2.966738
  N      -0.816235      0.679358     -1.932733
  C      -2.013285      0.946399     -1.363686
  C      -6.633022      1.000230      6.580718
  C      -6.759131     -0.376727      7.266950
  C      -7.918871     -1.181108      6.705766
  O      -7.580105     -1.456847      5.311583
  C      -8.422661     -2.190551      4.595065
  N      -9.531324     -2.668581      5.123209
  C     -10.315481     -3.441556      4.319773
  N     -10.090778     -3.792095      3.070543
  C      -8.941534     -3.298553      2.512930
  C      -8.603240     -3.604334      1.174280
  C      -7.455587     -3.080995      0.637876
  C      -6.643287     -2.233204      1.427290
  N      -6.930337     -1.921587      2.685095
  C      -8.056122     -2.457609      3.230491
  H      -3.239270      3.560765      1.953115
  H      -4.606340      2.435094      2.102325
  H      -4.613223      5.399523      2.928962
  H      -5.375020      4.697867      1.501508
  H      -7.006940      5.136736      3.389111
  H      -6.110914      3.982988      4.408519
  H      -9.862287      3.060260      6.107762
  H     -11.589669     -0.359594      3.447545
  H     -10.904878     -1.228215      1.178636
  H      -8.898997     -0.239752      0.055711
  H      -1.903905     -1.905844      4.365901
  H      -3.495477     -1.478411      3.681769
  H      -0.769686     -0.349654      2.811693
  H      -2.322468      0.427963      2.430822
  H      -3.107369     -1.754365      1.380828
  H      -1.411183     -2.339912      1.481080
  H      -5.360021      1.601941      0.308168
  H      -3.130186      3.544539     -3.274895
  H      -0.888610      3.053974     -4.350423
  H       0.506701      1.206773     -3.420732
  H      -7.051154      0.931160      5.571193
  H      -7.225135      1.755411      7.130890
  H      -5.828061     -0.941540      7.113672
  H      -6.903029     -0.275633      8.350047
  H      -8.874450     -0.627956      6.736637
  H      -8.057572     -2.139993      7.236284
  H     -11.236171     -3.816793      4.783978
  H      -9.268020     -4.248669      0.603855
  H      -7.161648     -3.294997     -0.388382
  H      -5.723077     -1.782160      1.017877
  N      -5.208400      0.388784      3.795879
  H      -5.876961     -0.318216      3.340874
97
Coordinates from ORCA-job orca E -6477.649816214921
  N      -3.686091      2.946918      3.977854
  Mo     -4.148254      1.279554      4.901749
  N      -5.252810      1.478465      6.519550
  C      -4.695164      1.950781      7.786322
  C      -3.529334      2.881168      7.504045
  N      -2.687522      2.288448      6.439551
  C      -1.949874      3.312313      5.660233
  C      -2.893153      3.969250      4.666119
  C      -1.807064      1.208804      6.939879
  C      -1.446463      0.294344      5.783125
  N      -2.645135      0.005713      4.999021
  H      -2.299285      4.534919      3.930000
  H      -3.548957      4.701642      5.168113
  H      -1.152946      2.798358      5.106990
  H      -1.480128      4.053840      6.329245
  H      -1.024190     -0.645187      6.176284
  H      -0.662056      0.746848      5.149404
  H      -2.375029      0.637754      7.688438
  H      -0.908752      1.622489      7.430839
  H      -5.468255      2.498344      8.352353
  H      -4.386429      1.098044      8.420161
  H      -3.921360      3.833705      7.122745
  H      -2.935366      3.090281      8.410495
  C      -4.148280      3.346426      2.643943
  C      -5.127850      4.528750      2.652057
  C      -6.372901      4.273449      3.473864
  O      -7.093459      3.188268      2.830899
  C      -8.156761      2.697007      3.470528
  N      -8.509150      3.166895      4.653432
  C      -9.586103      2.593419      5.251013
  N     -10.337059      1.614600      4.797345
  C     -10.001968      1.134662      3.555840
  C     -10.773259      0.113962      2.949684
  C     -10.424089     -0.317782      1.688246
  C      -9.301148      0.260475      1.047579
  N      -8.544158      1.206691      1.584895
  C      -8.895054      1.641162      2.818561
  C      -2.450358     -1.049789      3.996003
  C      -1.821354     -0.506710      2.702979
  C      -1.981413     -1.467611      1.531690
  O      -1.613710     -0.815221      0.286731
  C      -2.508395      0.006200     -0.271253
  N      -3.734224      0.115431      0.209850
  C      -4.576527      0.981086     -0.418829
  N      -4.320900      1.746473     -1.457263
  C      -3.053994      1.635722     -1.973354
  C      -2.673654      2.402647     -3.098674
  C      -1.393793      2.262423     -3.592782
  C      -0.504585      1.360654     -2.962305
  N      -0.820302      0.625107     -1.905394
  C      -2.077294      0.760147     -1.419795
  C      -6.626700      0.979477      6.623738
  C      -6.742506     -0.420118      7.259973
  C      -7.880952     -1.213841      6.646128
  O      -7.515046     -1.415699      5.248791
  C      -8.334612     -2.128604      4.479628
  N      -9.444472     -2.650106      4.962664
  C     -10.198692     -3.393006      4.107205
  N      -9.944896     -3.682188      2.847087
  C      -8.794797     -3.144926      2.336080
  C      -8.425828     -3.387215      0.991406
  C      -7.275121     -2.810924      0.501324
  C      -6.500691     -1.983151      1.344425
  N      -6.816723     -1.736368      2.610509
  C      -7.937573     -2.317859      3.109790
  H      -3.267700      3.617089      2.031988
  H      -4.622964      2.479203      2.174489
  H      -4.640894      5.432745      3.049779
  H      -5.404601      4.753131      1.610910
  H      -7.027534      5.156275      3.516588
  H      -6.131174      3.977850      4.505386
  H      -9.847543      3.006206      6.230726
  H     -11.625832     -0.298262      3.494379
  H     -10.992901     -1.097024      1.182614
  H      -9.009495     -0.084929      0.051997
  H      -1.824732     -1.848675      4.431559
  H      -3.432467     -1.484112      3.760413
  H      -0.757570     -0.268024      2.847533
  H      -2.344505      0.427563      2.450233
  H      -3.015545     -1.833347      1.461802
  H      -1.293830     -2.320487      1.594333
  H      -5.583960      1.040019      0.007832
  H      -3.402099      3.080602     -3.545062
  H      -1.056192      2.833982     -4.460208
  H       0.512175      1.243361     -3.347555
  H      -7.038965      0.937186      5.611652
  H      -7.227753      1.710867      7.192361
  H      -5.802164     -0.968534      7.095996
  H      -6.901932     -0.361693      8.345858
  H      -8.843125     -0.678460      6.684728
  H      -8.011679     -2.195245      7.125532
  H     -11.119965     -3.802873      4.534775
  H      -9.067388     -4.021485      0.379209
  H      -6.956404     -2.973040     -0.528353
  H      -5.590443     -1.499947      0.971884
  N      -5.190970      0.400076      3.848915
  H      -5.849709     -0.306075      3.385494
97
Coordinates from ORCA-job orca E -6477.617210876793
  N      -3.753177      2.819827      3.929872
  Mo     -4.172687      1.194283      4.948992
  N      -5.241676      1.468192      6.578386
  C      -4.663474      1.997810      7.809773
  C      -3.512322      2.926181      7.455290
  N      -2.691308      2.294037      6.399992
  C      -1.983910      3.286366      5.555443
  C      -2.957053      3.886019      4.546269
  C      -1.787775      1.253002      6.929723
  C      -1.436913      0.288164      5.810626
  N      -2.648526     -0.052526      5.070323
  H      -2.381417      4.422774      3.762141
  H      -3.617322      4.641929      5.027006
  H      -1.191763      2.752701      5.011974
  H      -1.509347      4.064677      6.177077
  H      -0.989042     -0.633097      6.240709
  H      -0.669127      0.724736      5.134894
  H      -2.329152      0.714928      7.714879
  H      -0.889367      1.702285      7.377569
  H      -5.428197      2.566527      8.365916
  H      -4.335827      1.175237      8.474277
  H      -3.921458      3.857460      7.039035
  H      -2.898883      3.183055      8.333555
  C      -4.251148      3.152899      2.593136
  C      -5.224031      4.338139      2.585460
  C      -6.452623      4.117915      3.440749
  O      -7.206002      3.036433      2.829485
  C      -8.250018      2.561033      3.499528
  N      -8.551858      3.017361      4.702992
  C      -9.622735      2.433965      5.326460
  N     -10.402757      1.459520      4.878173
  C     -10.106450      1.028518      3.618854
  C     -10.907756      0.035810      3.015600
  C     -10.619141     -0.353687      1.724770
  C      -9.529585      0.225453      1.048029
  N      -8.731743      1.142926      1.585849
  C      -9.018444      1.550933      2.853382
  C      -2.452546     -1.138176      4.101904
  C      -1.860373     -0.616880      2.782750
  C      -2.031064     -1.607738      1.644034
  O      -1.709875     -0.978963      0.379233
  C      -2.610855     -0.145636     -0.146309
  N      -3.805700      0.020894      0.410382
  C      -4.646222      0.912720     -0.184938
  N      -4.421068      1.648356     -1.254257
  C      -3.199725      1.476321     -1.841597
  C      -2.854471      2.211825     -3.004436
  C      -1.615422      2.014041     -3.569935
  C      -0.719022      1.091337     -2.977308
  N      -0.997746      0.385010     -1.889069
  C      -2.222131      0.573665     -1.331292
  C      -6.609322      0.971551      6.705470
  C      -6.722519     -0.430738      7.324821
  C      -7.840242     -1.188635      6.644048
  O      -7.406553     -1.260161      5.259974
  C      -8.150544     -1.910336      4.361198
  N      -9.260934     -2.535691      4.696037
  C      -9.909958     -3.199385      3.701807
  N      -9.552671     -3.324299      2.437647
  C      -8.403001     -2.670992      2.082135
  C      -7.922106     -2.737162      0.750244
  C      -6.774348     -2.030749      0.423084
  C      -6.133520     -1.257518      1.412076
  N      -6.549419     -1.189976      2.673092
  C      -7.652313     -1.895349      3.013033
  H      -3.389603      3.399832      1.950977
  H      -4.736830      2.264531      2.168376
  H      -4.721514      5.251410      2.943495
  H      -5.523166      4.532934      1.542277
  H      -7.092862      5.008736      3.479397
  H      -6.193285      3.838388      4.474569
  H      -9.847514      2.820450      6.324598
  H     -11.735814     -0.376631      3.579581
  H     -11.225719     -1.111075      1.215315
  H      -9.305718     -0.072539      0.018253
  H      -1.801323     -1.911031      4.545334
  H      -3.425790     -1.595771      3.904070
  H      -0.797425     -0.355034      2.892457
  H      -2.405582      0.302454      2.519352
  H      -3.057134     -1.990038      1.608289
  H      -1.330347     -2.446117      1.711268
  H      -5.621681      1.027233      0.298529
  H      -3.586523      2.909810     -3.418302
  H      -1.319200      2.553861     -4.461004
  H       0.267414      0.928984     -3.420451
  H      -7.017479      0.921616      5.695341
  H      -7.212449      1.701573      7.267311
  H      -5.778025     -0.975681      7.153011
  H      -6.896904     -0.405906      8.413736
  H      -8.802392     -0.663835      6.681464
  H      -7.977788     -2.195389      7.041557
  H     -10.830859     -3.691945      4.005587
  H      -8.475699     -3.335021      0.018810
  H      -6.372318     -2.046763     -0.592656
  H      -5.256316     -0.670967      1.160084
  N      -5.233694      0.242011      3.979517
  H      -5.892602     -0.488447      3.574386
97
Coordinates from ORCA-job orca E -6477.649697809346
  N      -3.687265      2.882999      3.936762
  Mo     -4.138889      1.236589      4.903370
  N      -5.231049      1.476917      6.523625
  C      -4.662468      1.973608      7.774782
  C      -3.497972      2.896695      7.462341
  N      -2.668052      2.281844      6.403605
  C      -1.938940      3.289817      5.596588
  C      -2.891226      3.924805      4.591866
  C      -1.783165      1.214079      6.918939
  C      -1.427758      0.275573      5.778883
  N      -2.631677     -0.028978      5.010227
  H      -2.300743      4.474042      3.833436
  H      -3.548519      4.671896      5.081161
  H      -1.144430      2.764018      5.049948
  H      -1.465992      4.046534      6.245702
  H      -0.998390     -0.659530      6.187370
  H      -0.647288      0.720850      5.128982
  H      -2.343323      0.660169      7.682600
  H      -0.884284      1.640203      7.392866
  H      -5.429583      2.535943      8.334270
  H      -4.351245      1.132602      8.423439
  H      -3.890968      3.842486      7.064209
  H      -2.895300      3.124277      8.357170
  C      -4.165479      3.245041      2.600324
  C      -5.143309      4.426336      2.587300
  C      -6.387294      4.188090      3.415803
  O      -7.114592      3.099327      2.785644
  C      -8.175399      2.614573      3.429365
  N      -8.524588      3.087843      4.613115
  C      -9.603254      2.506453      5.212112
  N     -10.354353      1.518445      4.759596
  C     -10.017083      1.055993      3.517211
  C     -10.786703      0.037508      2.909141
  C     -10.444820     -0.381393      1.641142
  C      -9.332095      0.197795      0.994031
  N      -8.572201      1.140434      1.536373
  C      -8.912560      1.573183      2.777672
  C      -2.441075     -1.082674      4.005741
  C      -1.819205     -0.528739      2.712894
  C      -2.000091     -1.471170      1.532683
  O      -1.633095     -0.811288      0.293906
  C      -2.498448      0.066379     -0.218611
  N      -3.693615      0.242642      0.322213
  C      -4.503407      1.173342     -0.251089
  N      -4.245724      1.941849     -1.288397
  C      -3.016825      1.760513     -1.864131
  C      -2.635842      2.527100     -2.992822
  C      -1.392052      2.317767     -3.545921
  C      -0.530553      1.352120     -2.971734
  N      -0.844714      0.615589     -1.914449
  C      -2.071305      0.816038     -1.370823
  C      -6.609461      0.998834      6.651180
  C      -6.748187     -0.396105      7.294267
  C      -7.890671     -1.176641      6.674964
  O      -7.522707     -1.370691      5.281791
  C      -8.355710     -2.067525      4.505923
  N      -9.477232     -2.568936      4.981862
  C     -10.240062     -3.294893      4.119718
  N      -9.983408     -3.590517      2.861246
  C      -8.819883     -3.072453      2.358974
  C      -8.440734     -3.331282      1.019673
  C      -7.274104     -2.768252      0.539037
  C      -6.504154     -1.942190      1.384830
  N      -6.827305     -1.687525      2.647772
  C      -7.954780     -2.253374      3.138066
  H      -3.292712      3.500380      1.974028
  H      -4.644566      2.364906      2.156997
  H      -4.655991      5.340155      2.963020
  H      -5.422438      4.627429      1.540655
  H      -7.036072      5.074073      3.446855
  H      -6.147488      3.903495      4.452059
  H      -9.863933      2.912019      6.194289
  H     -11.632695     -0.374258      3.454600
  H     -11.018795     -1.159289      1.131160
  H      -9.057246     -0.128954     -0.014717
  H      -1.811310     -1.884106      4.429525
  H      -3.422904     -1.513766      3.778845
  H      -0.752001     -0.300264      2.850433
  H      -2.335190      0.413298      2.474391
  H      -3.041779     -1.816895      1.465517
  H      -1.325880     -2.333930      1.580671
  H      -5.481241      1.288904      0.225774
  H      -3.341987      3.257072     -3.393329
  H      -1.064318      2.882116     -4.415909
  H       0.459282      1.180212     -3.404462
  H      -7.029311      0.959401      5.643524
  H      -7.194082      1.740399      7.220324
  H      -5.815990     -0.962542      7.133883
  H      -6.912901     -0.327386      8.381020
  H      -8.845442     -0.633856      6.714251
  H      -8.028288     -2.159313      7.138597
  H     -11.170401     -3.680802      4.540528
  H      -9.084741     -3.964067      0.404463
  H      -6.945876     -2.940897     -0.487460
  H      -5.592320     -1.472230      1.014735
  N      -5.189836      0.332483      3.880102
  H      -5.848772     -0.368014      3.430440
97
Coordinates from ORCA-job orca E -6477.650161797777
  N      -3.669759      2.954710      3.993032
  Mo     -4.151345      1.288930      4.909623
  N      -5.267967      1.497842      6.519434
  C      -4.712089      1.957747      7.792480
  C      -3.535162      2.878489      7.522656
  N      -2.692624      2.283391      6.458909
  C      -1.944487      3.306341      5.687614
  C      -2.879225      3.971786      4.691275
  C      -1.821699      1.194549      6.959326
  C      -1.461234      0.281327      5.800881
  N      -2.659030      0.003612      5.011946
  H      -2.279758      4.540170      3.962595
  H      -3.536596      4.701904      5.193429
  H      -1.147188      2.790715      5.136783
  H      -1.474980      4.042787      6.362497
  H      -1.046267     -0.662452      6.191900
  H      -0.671760      0.731548      5.171847
  H      -2.398718      0.625045      7.702828
  H      -0.922728      1.599542      7.456768
  H      -5.482735      2.508318      8.358226
  H      -4.414261      1.098066      8.421567
  H      -3.914913      3.837850      7.145054
  H      -2.944034      3.076168      8.433541
  C      -4.124332      3.356795      2.657025
  C      -5.100283      4.541859      2.662113
  C      -6.347198      4.289474      3.481570
  O      -7.072788      3.208900      2.835709
  C      -8.131603      2.713109      3.479642
  N      -8.476747      3.176624      4.667352
  C      -9.549703      2.600948      5.269208
  N     -10.304447      1.626322      4.815293
  C      -9.977078      1.150531      3.569246
  C     -10.749608      0.130662      2.964764
  C     -10.400938     -0.305827      1.703928
  C      -9.279504      0.273612      1.060244
  N      -8.524199      1.222905      1.595343
  C      -8.873700      1.657453      2.828238
  C      -2.475422     -1.050234      4.005549
  C      -1.860293     -0.508568      2.706232
  C      -2.030820     -1.475755      1.541257
  O      -1.668083     -0.833494      0.289384
  C      -2.564250     -0.016237     -0.271197
  N      -3.787233      0.098463      0.216955
  C      -4.631908      0.961344     -0.412227
  N      -4.381956      1.717141     -1.458672
  C      -3.118791      1.599138     -1.983024
  C      -2.744033      2.357034     -3.116027
  C      -1.467084      2.211490     -3.616628
  C      -0.575537      1.314151     -2.983865
  N      -0.885811      0.587261     -1.919784
  C      -2.139345      0.727220     -1.428517
  C      -6.646829      1.008798      6.615945
  C      -6.775619     -0.393993      7.245766
  C      -7.901699     -1.193253      6.614639
  O      -7.512311     -1.397136      5.223764
  C      -8.306192     -2.129187      4.446707
  N      -9.413584     -2.671774      4.913318
  C     -10.136116     -3.433722      4.048636
  N      -9.854053     -3.723878      2.794384
  C      -8.708894     -3.163673      2.300255
  C      -8.311930     -3.400455      0.962702
  C      -7.174218     -2.786635      0.486899
  C      -6.437642     -1.932053      1.338385
  N      -6.775736     -1.698060      2.600878
  C      -7.885661     -2.311516      3.084044
  H      -3.240705      3.622025      2.046472
  H      -4.603094      2.491389      2.187871
  H      -4.613412      5.445863      3.060309
  H      -5.373375      4.764482      1.619529
  H      -6.996960      5.175385      3.527079
  H      -6.108528      3.989896      4.512157
  H      -9.805164      3.009522      6.252378
  H     -11.601495     -0.282908      3.512155
  H     -10.967789     -1.088447      1.202656
  H      -8.987805     -0.067909      0.064522
  H      -1.845065     -1.850808      4.431761
  H      -3.460961     -1.482870      3.782059
  H      -0.795369     -0.268944      2.840700
  H      -2.385468      0.424240      2.453010
  H      -3.068077     -1.836159      1.480873
  H      -1.346351     -2.331455      1.604871
  H      -5.635913      1.027511      0.021699
  H      -3.474462      3.032178     -3.563220
  H      -1.134290      2.775168     -4.491276
  H       0.438671      1.191853     -3.375124
  H      -7.056239      0.977851      5.601556
  H      -7.245405      1.740036      7.187567
  H      -5.833701     -0.943115      7.094320
  H      -6.950685     -0.335295      8.328857
  H      -8.866702     -0.662246      6.637682
  H      -8.033472     -2.176240      7.090755
  H     -11.060697     -3.858155      4.459730
  H      -8.924860     -4.053979      0.342625
  H      -6.836551     -2.940379     -0.537880
  H      -5.542004     -1.415100      0.974728
  N      -5.192683      0.423290      3.843297
  H      -5.853479     -0.270097      3.361176
97
Coordinates from ORCA-job orca E -6477.650860117598
  N      -3.672666      2.910027      3.990860
  Mo     -4.135695      1.257678      4.940108
  N      -5.221940      1.492721      6.566593
  C      -4.642901      1.965913      7.823763
  C      -3.472193      2.883311      7.520529
  N      -2.650466      2.275757      6.448780
  C      -1.919260      3.290080      5.650664
  C      -2.873747      3.939323      4.661268
  C      -1.768764      1.196370      6.948009
  C      -1.427004      0.270373      5.795230
  N      -2.637532     -0.021953      5.031416
  H      -2.288002      4.499362      3.913548
  H      -3.525489      4.675427      5.164450
  H      -1.129712      2.769324      5.093274
  H      -1.440614      4.037003      6.307178
  H      -1.000175     -0.667177      6.189638
  H      -0.651383      0.717128      5.146025
  H      -2.330258      0.635607      7.708972
  H      -0.862361      1.610371      7.423161
  H      -5.402789      2.524067      8.396828
  H      -4.334289      1.113213      8.457546
  H      -3.859074      3.837940      7.138547
  H      -2.863827      3.091909      8.417196
  C      -4.137420      3.287737      2.651224
  C      -5.119643      4.467311      2.646542
  C      -6.375814      4.198207      3.445757
  O      -7.087752      3.130578      2.764953
  C      -8.146606      2.604752      3.383298
  N      -8.503722      3.021901      4.584644
  C      -9.575390      2.412794      5.157135
  N     -10.317034      1.446351      4.662132
  C      -9.977113      1.024708      3.401123
  C     -10.738368      0.024317      2.751186
  C     -10.384201     -0.351214      1.472761
  C      -9.268610      0.265821      0.856481
  N      -8.520744      1.195218      1.435041
  C      -8.875034      1.572377      2.686603
  C      -2.451957     -1.068689      4.017981
  C      -1.856542     -0.507995      2.717380
  C      -2.030038     -1.462461      1.543781
  O      -1.673694     -0.803879      0.299518
  C      -2.573844      0.019155     -0.246657
  N      -3.794801      0.128299      0.249815
  C      -4.643914      0.996815     -0.366455
  N      -4.399198      1.763719     -1.406541
  C      -3.139159      1.652426     -1.938137
  C      -2.770585      2.422645     -3.065656
  C      -1.497046      2.282953     -3.574812
  C      -0.600962      1.379499     -2.956785
  N      -0.904564      0.641424     -1.898270
  C      -2.155870      0.775424     -1.398150
  C      -6.602737      1.018448      6.689511
  C      -6.736784     -0.379569      7.324209
  C      -7.889978     -1.149897      6.711052
  O      -7.523224     -1.342389      5.313754
  C      -8.343843     -2.037174      4.530177
  N      -9.467713     -2.548569      4.991819
  C     -10.215172     -3.276293      4.118534
  N      -9.940291     -3.565724      2.862349
  C      -8.776093     -3.038339      2.374632
  C      -8.379151     -3.286134      1.038907
  C      -7.216718     -2.711595      0.572607
  C      -6.460532     -1.880499      1.429654
  N      -6.797949     -1.635922      2.690671
  C      -7.928511     -2.216702      3.165858
  H      -3.258307      3.549772      2.033670
  H      -4.613282      2.413334      2.195097
  H      -4.644501      5.373146      3.054566
  H      -5.380641      4.692713      1.601169
  H      -7.029307      5.080745      3.499464
  H      -6.149901      3.878381      4.473559
  H      -9.840518      2.780330      6.153855
  H     -11.587641     -0.417779      3.276720
  H     -10.945957     -1.114511      0.934857
  H      -8.979670     -0.022580     -0.156840
  H      -1.805309     -1.861914      4.432759
  H      -3.432998     -1.514219      3.802607
  H      -0.792315     -0.259457      2.841980
  H      -2.392799      0.422886      2.480270
  H      -3.066078     -1.822228      1.483179
  H      -1.345094     -2.318217      1.595686
  H      -5.646407      1.058035      0.072357
  H      -3.504084      3.102021     -3.501688
  H      -1.170118      2.855882     -4.444690
  H       0.411824      1.262968     -3.354561
  H      -7.030964      0.988063      5.683377
  H      -7.182461      1.758622      7.268274
  H      -5.807244     -0.944308      7.151711
  H      -6.888334     -0.321380      8.411477
  H      -8.842765     -0.599444      6.753302
  H      -8.034625     -2.132838      7.181276
  H     -11.150976     -3.675311      4.525424
  H      -9.008893     -3.919529      0.413904
  H      -6.876318     -2.876070     -0.450012
  H      -5.547626     -1.394245      1.071615
  N      -5.197949      0.371901      3.910963
  H      -5.864108     -0.327625      3.456006
97
Coordinates from ORCA-job orca E -6477.650733763357
  N      -3.653825      2.881961      3.979814
  Mo     -4.133162      1.245698      4.949017
  N      -5.223787      1.504246      6.566199
  C      -4.645871      1.979055      7.821974
  C      -3.469612      2.888554      7.516356
  N      -2.648343      2.271766      6.450943
  C      -1.910327      3.275766      5.647517
  C      -2.855080      3.917222      4.641091
  C      -1.772659      1.194642      6.960319
  C      -1.431484      0.255117      5.818331
  N      -2.641632     -0.039571      5.054714
  H      -2.259390      4.464588      3.886905
  H      -3.509599      4.665560      5.129839
  H      -1.117288      2.746154      5.102456
  H      -1.434963      4.028159      6.299668
  H      -1.009493     -0.681915      6.225027
  H      -0.650683      0.692627      5.165491
  H      -2.336425      0.645092      7.724515
  H      -0.867639      1.609967      7.432974
  H      -5.404652      2.545293      8.389634
  H      -4.344049      1.127085      8.461290
  H      -3.850073      3.842745      7.128727
  H      -2.862636      3.098358      8.413008
  C      -4.104148      3.247926      2.633993
  C      -5.075994      4.434324      2.614090
  C      -6.339761      4.186718      3.409316
  O      -7.059038      3.115830      2.742462
  C      -8.124688      2.616062      3.365114
  N      -8.486225      3.065932      4.553400
  C      -9.577378      2.483089      5.125491
  N     -10.341536      1.525383      4.633750
  C      -9.992494      1.084632      3.385856
  C     -10.773802      0.100139      2.737576
  C     -10.400582     -0.314755      1.478244
  C      -9.246811      0.235211      0.878396
  N      -8.485044      1.157827      1.451176
  C      -8.858738      1.589559      2.683257
  C      -2.457473     -1.088050      4.042606
  C      -1.876264     -0.525278      2.735738
  C      -2.082685     -1.468945      1.561892
  O      -1.734313     -0.809941      0.318415
  C      -2.623643      0.046710     -0.194294
  N      -3.820702      0.199820      0.348253
  C      -4.657699      1.103903     -0.232472
  N      -4.421529      1.866282     -1.280014
  C      -3.189064      1.709958     -1.857340
  C      -2.832107      2.472689     -2.995845
  C      -1.584779      2.289276     -3.550650
  C      -0.696703      1.352662     -2.968210
  N      -0.988783      0.620158     -1.901505
  C      -2.218938      0.795090     -1.356029
  C      -6.609346      1.044158      6.682254
  C      -6.751333     -0.361881      7.296214
  C      -7.894734     -1.128644      6.661271
  O      -7.517017     -1.308904      5.266437
  C      -8.316600     -2.041095      4.487234
  N      -9.415137     -2.592026      4.961804
  C     -10.135104     -3.367867      4.104110
  N      -9.847852     -3.674680      2.854780
  C      -8.707223     -3.104732      2.353402
  C      -8.297822     -3.371210      1.024386
  C      -7.160099     -2.756784      0.541766
  C      -6.446009     -1.871302      1.375450
  N      -6.798604     -1.603732      2.628265
  C      -7.898471     -2.223555      3.122594
  H      -3.219656      3.498865      2.022541
  H      -4.581557      2.372385      2.179539
  H      -4.592848      5.339509      3.013641
  H      -5.332096      4.651468      1.565217
  H      -6.987647      5.074641      3.444173
  H      -6.122114      3.880861      4.444494
  H      -9.844009      2.867526      6.114657
  H     -11.647710     -0.294570      3.249891
  H     -10.976113     -1.074786      0.943872
  H      -8.939164     -0.103372     -0.118220
  H      -1.806733     -1.880064      4.451989
  H      -3.438247     -1.535322      3.835416
  H      -0.807344     -0.287183      2.841841
  H      -2.407484      0.412270      2.512590
  H      -3.126401     -1.805186      1.512342
  H      -1.415804     -2.337893      1.601505
  H      -5.639076      1.201622      0.244265
  H      -3.557560      3.179401     -3.403083
  H      -1.272927      2.852248     -4.429148
  H       0.296102      1.202365     -3.401627
  H      -7.037868      1.033402      5.677595
  H      -7.182141      1.780785      7.270655
  H      -5.818623     -0.924616      7.127560
  H      -6.915663     -0.317312      8.383963
  H      -8.850819     -0.586639      6.699131
  H      -8.037931     -2.114486      7.119587
  H     -11.047289     -3.791728      4.522111
  H      -8.897774     -4.054429      0.418001
  H      -6.809132     -2.936493     -0.475637
  H      -5.553824     -1.361979      1.003981
  N      -5.198725      0.352657      3.930616
  H      -5.866706     -0.341317      3.482638
97
Coordinates from ORCA-job orca E -6477.651339790590
  N      -3.643406      2.914251      4.014794
  Mo     -4.132033      1.269240      4.964152
  N      -5.217732      1.516312      6.588556
  C      -4.632470      1.973392      7.848224
  C      -3.450215      2.878192      7.550563
  N      -2.635623      2.267616      6.475220
  C      -1.894277      3.278144      5.682175
  C      -2.839908      3.937195      4.689567
  C      -1.764583      1.177558      6.968832
  C      -1.434709      0.248339      5.814556
  N      -2.650252     -0.029486      5.052995
  H      -2.245772      4.493527      3.943646
  H      -3.488934      4.678745      5.191385
  H      -1.106354      2.752365      5.126751
  H      -1.412592      4.019646      6.342523
  H      -1.018315     -0.695418      6.209117
  H      -0.653934      0.686280      5.163499
  H      -2.330209      0.622193      7.729592
  H      -0.853695      1.580542      7.443177
  H      -5.385386      2.536914      8.425437
  H      -4.334122      1.112330      8.475968
  H      -3.824856      3.840374      7.175286
  H      -2.839331      3.072741      8.448385
  C      -4.088769      3.292649      2.669580
  C      -5.071549      4.470998      2.653287
  C      -6.342785      4.194337      3.426437
  O      -7.040338      3.128599      2.727731
  C      -8.104866      2.596590      3.328151
  N      -8.484016      3.011649      4.523561
  C      -9.566893      2.398937      5.074863
  N     -10.305769      1.438073      4.559456
  C      -9.940384      1.023896      3.304971
  C     -10.693926      0.032201      2.634895
  C     -10.305492     -0.350740      1.369076
  C      -9.163806      0.245270      0.785326
  N      -8.426902      1.174098      1.380166
  C      -8.815878      1.565783      2.618544
  C      -2.482603     -1.077603      4.037479
  C      -1.910766     -0.521443      2.724105
  C      -2.124718     -1.471596      1.554704
  O      -1.781692     -0.817640      0.305158
  C      -2.674944      0.030149     -0.214860
  N      -3.875142      0.177531      0.321328
  C      -4.716895      1.071524     -0.268176
  N      -4.482329      1.829196     -1.318193
  C      -3.244960      1.679304     -1.889437
  C      -2.889430      2.437456     -3.030099
  C      -1.637703      2.259921     -3.578810
  C      -0.747476      1.332457     -2.987138
  N      -1.038958      0.604365     -1.917917
  C      -2.270832      0.774424     -1.379064
  C      -6.604724      1.058735      6.707518
  C      -6.750982     -0.344940      7.328256
  C      -7.897430     -1.112728      6.698280
  O      -7.518184     -1.301410      5.304353
  C      -8.315964     -2.027719      4.522323
  N      -9.425880     -2.566692      4.984897
  C     -10.147430     -3.327522      4.116829
  N      -9.856032     -3.626982      2.866554
  C      -8.705519     -3.069926      2.377654
  C      -8.292155     -3.326097      1.048161
  C      -7.146175     -2.719062      0.578361
  C      -6.423727     -1.851345      1.426255
  N      -6.777762     -1.598031      2.681274
  C      -7.889858     -2.208692      3.160862
  H      -3.201701      3.554715      2.064869
  H      -4.557746      2.418510      2.204957
  H      -4.604762      5.375176      3.074372
  H      -5.314465      4.701614      1.604365
  H      -7.000218      5.074262      3.472110
  H      -6.135186      3.869592      4.456900
  H      -9.847044      2.758234      6.070085
  H     -11.561695     -0.397531      3.136539
  H     -10.858877     -1.112341      0.817815
  H      -8.842953     -0.060789     -0.214694
  H      -1.831977     -1.872808      4.441358
  H      -3.468192     -1.520207      3.840094
  H      -0.841137     -0.284155      2.822118
  H      -2.442025      0.415534      2.499764
  H      -3.169346     -1.810119      1.513813
  H      -1.456917     -2.340957      1.593725
  H      -5.701605      1.164400      0.202902
  H      -3.617262      3.136844     -3.444297
  H      -1.324102      2.820715     -4.459734
  H       0.248281      1.186246     -3.415930
  H      -7.036416      1.047079      5.703304
  H      -7.173990      1.799068      7.295938
  H      -5.820426     -0.910371      7.162001
  H      -6.913357     -0.295114      8.415140
  H      -8.851961     -0.566229      6.732361
  H      -8.044753     -2.096588      7.163027
  H     -11.073460     -3.744342      4.523927
  H      -8.897370     -3.991279      0.430147
  H      -6.794149     -2.888395     -0.439898
  H      -5.526598     -1.340418      1.064416
  N      -5.203775      0.399011      3.931911
  H      -5.878288     -0.287565      3.470037
97
Coordinates from ORCA-job orca E -6477.651435874945
  N      -3.621790      2.890628      4.015075
  Mo     -4.113728      1.250678      4.971424
  N      -5.203262      1.510848      6.591863
  C      -4.618773      1.969681      7.851389
  C      -3.433901      2.870908      7.553664
  N      -2.618401      2.255919      6.481331
  C      -1.876638      3.263914      5.685154
  C      -2.821981      3.917253      4.689137
  C      -1.746731      1.168630      6.979901
  C      -1.415679      0.237345      5.828190
  N      -2.631218     -0.047184      5.069104
  H      -2.228703      4.473612      3.943646
  H      -3.473283      4.657431      5.188403
  H      -1.087072      2.737218      5.133134
  H      -1.397170      4.008949      6.343203
  H      -0.995442     -0.703258      6.224564
  H      -0.637893      0.676324      5.174948
  H      -2.312026      0.614777      7.742526
  H      -0.836042      1.574360      7.452900
  H      -5.371068      2.536519      8.426003
  H      -4.323789      1.109580      8.481918
  H      -3.805360      3.832995      7.175111
  H      -2.824333      3.066393      8.452244
  C      -4.059133      3.261448      2.664752
  C      -5.037958      4.443516      2.633975
  C      -6.318722      4.175015      3.394469
  O      -7.020633      3.119823      2.684616
  C      -8.092302      2.591120      3.276582
  N      -8.476741      3.004890      4.470852
  C      -9.566849      2.399629      5.013820
  N     -10.305848      1.443706      4.492843
  C      -9.934472      1.026717      3.240168
  C     -10.686979      0.036349      2.566389
  C     -10.295320     -0.344598      1.300882
  C      -9.154033      0.256796      0.720077
  N      -8.415856      1.181404      1.319562
  C      -8.805768      1.565402      2.559391
  C      -2.455089     -1.090970      4.050531
  C      -1.904131     -0.519401      2.734694
  C      -2.109007     -1.464604      1.559552
  O      -1.788022     -0.790880      0.314033
  C      -2.702749      0.041445     -0.194216
  N      -3.904351      0.156186      0.346720
  C      -4.770667      1.034397     -0.232544
  N      -4.556473      1.806700     -1.275938
  C      -3.316922      1.691919     -1.851625
  C      -2.983260      2.468429     -2.986139
  C      -1.729342      2.325223     -3.540813
  C      -0.816699      1.412702     -2.960990
  N      -1.087476      0.668306     -1.897693
  C      -2.320272      0.805271     -1.352990
  C      -6.595722      1.069052      6.707242
  C      -6.764585     -0.328155      7.336927
  C      -7.921046     -1.081729      6.708498
  O      -7.539748     -1.279979      5.316719
  C      -8.337804     -2.002669      4.533243
  N      -9.460394     -2.523703      4.985789
  C     -10.177315     -3.285925      4.115781
  N      -9.868628     -3.606987      2.874990
  C      -8.703877     -3.070975      2.397717
  C      -8.266574     -3.357159      1.082180
  C      -7.107776     -2.767950      0.623064
  C      -6.397972     -1.883790      1.465685
  N      -6.770699     -1.607915      2.710489
  C      -7.894465     -2.204521      3.180935
  H      -3.167670      3.515809      2.062861
  H      -4.528546      2.385666      2.203977
  H      -4.571587      5.346598      3.057708
  H      -5.268680      4.672428      1.582053
  H      -6.968347      5.060842      3.439148
  H      -6.123390      3.843481      4.424925
  H      -9.850746      2.759349      6.008059
  H     -11.556455     -0.395071      3.064909
  H     -10.848665     -1.102650      0.745996
  H      -8.835870     -0.040179     -0.282184
  H      -1.786378     -1.874410      4.447724
  H      -3.434332     -1.551526      3.860219
  H      -0.838374     -0.262168      2.824674
  H      -2.453922      0.408818      2.519085
  H      -3.146572     -1.823442      1.524056
  H      -1.424989     -2.321965      1.585622
  H      -5.757646      1.099698      0.240819
  H      -3.728205      3.154855     -3.391221
  H      -1.430974      2.901750     -4.417481
  H       0.180369      1.293388     -3.394720
  H      -7.023585      1.057850      5.701390
  H      -7.158189      1.820173      7.289091
  H      -5.842314     -0.908438      7.176646
  H      -6.928616     -0.269611      8.422879
  H      -8.867634     -0.520731      6.736730
  H      -8.084556     -2.061431      7.177693
  H     -11.115334     -3.686879      4.512295
  H      -8.865121     -4.028518      0.465171
  H      -6.738750     -2.957496     -0.385361
  H      -5.498048     -1.375008      1.107622
  N      -5.181309      0.373199      3.940583
  H      -5.853433     -0.320679      3.478520
97
Coordinates from ORCA-job orca E -6477.651554288701
  N      -3.604092      2.892777      4.027795
  Mo     -4.113172      1.259047      4.985085
  N      -5.194361      1.531071      6.609377
  C      -4.598561      1.976366      7.868586
  C      -3.405293      2.865755      7.570081
  N      -2.600973      2.246454      6.491661
  C      -1.853568      3.250098      5.695293
  C      -2.797658      3.912880      4.704103
  C      -1.737830      1.148989      6.983334
  C      -1.421690      0.216676      5.828313
  N      -2.643509     -0.054187      5.074023
  H      -2.203427      4.468930      3.959604
  H      -3.443549      4.654072      5.208207
  H      -1.070122      2.718408      5.139339
  H      -1.366196      3.989703      6.353623
  H      -1.009051     -0.728355      6.221073
  H      -0.642847      0.649022      5.172186
  H      -2.305249      0.599145      7.747352
  H      -0.820846      1.544116      7.453315
  H      -5.341792      2.548192      8.450185
  H      -4.309789      1.109629      8.493027
  H      -3.767587      3.833641      7.197927
  H      -2.789799      3.049617      8.467193
  C      -4.033719      3.265115      2.675974
  C      -5.020735      4.439813      2.642451
  C      -6.307659      4.152411      3.385545
  O      -6.992047      3.098952      2.656145
  C      -8.061715      2.549521      3.232705
  N      -8.459654      2.940596      4.430035
  C      -9.550520      2.319843      4.953259
  N     -10.281321      1.371480      4.407909
  C      -9.894563      0.975110      3.152933
  C     -10.634643     -0.008422      2.455689
  C     -10.222839     -0.373040      1.191813
  C      -9.073577      0.237003      0.636338
  N      -8.348909      1.158458      1.256773
  C      -8.759441      1.527443      2.494368
  C      -2.484837     -1.097095      4.051391
  C      -1.939118     -0.527791      2.732387
  C      -2.162303     -1.465661      1.554682
  O      -1.842659     -0.788415      0.310500
  C      -2.753090      0.055813     -0.186772
  N      -3.948512      0.180093      0.364015
  C      -4.812851      1.068148     -0.204017
  N      -4.599268      1.842604     -1.246234
  C      -3.365068      1.718961     -1.832302
  C      -3.033554      2.497158     -2.966102
  C      -1.785221      2.345258     -3.531203
  C      -0.876221      1.422011     -2.962549
  N      -1.145499      0.675200     -1.900497
  C      -2.372727      0.820883     -1.345473
  C      -6.592758      1.109530      6.728440
  C      -6.777144     -0.285380      7.359449
  C      -7.936259     -1.032146      6.727663
  O      -7.553489     -1.233595      5.336525
  C      -8.341466     -1.975510      4.560708
  N      -9.454554     -2.510254      5.020550
  C     -10.161212     -3.292546      4.159441
  N      -9.849043     -3.621104      2.921557
  C      -8.694376     -3.070151      2.436303
  C      -8.255262     -3.361222      1.122551
  C      -7.110008     -2.754549      0.653468
  C      -6.415196     -1.847301      1.483802
  N      -6.789482     -1.566411      2.727061
  C      -7.898983     -2.181747      3.208543
  H      -3.139272      3.526726      2.081621
  H      -4.493881      2.387946      2.208685
  H      -4.566678      5.342722      3.079502
  H      -5.241243      4.675877      1.590014
  H      -6.965951      5.031950      3.432899
  H      -6.120491      3.810786      4.414242
  H      -9.844899      2.660921      5.951003
  H     -11.509166     -0.449611      2.936595
  H     -10.764992     -1.126501      0.620075
  H      -8.735883     -0.052447     -0.362548
  H      -1.819788     -1.887115      4.441378
  H      -3.469842     -1.549214      3.867926
  H      -0.870322     -0.280354      2.814462
  H      -2.481245      0.405912      2.522319
  H      -3.204315     -1.813637      1.524846
  H      -1.487858     -2.330767      1.571398
  H      -5.795574      1.140447      0.277938
  H      -3.775349      3.192058     -3.362347
  H      -1.488255      2.923193     -4.407874
  H       0.116192      1.295467     -3.404727
  H      -7.024293      1.105540      5.723955
  H      -7.142863      1.868635      7.312278
  H      -5.859060     -0.873246      7.203137
  H      -6.944320     -0.224605      8.444685
  H      -8.880082     -0.465917      6.752587
  H      -8.106929     -2.010614      7.197608
  H     -11.092596     -3.702558      4.561010
  H      -8.842634     -4.050613      0.514575
  H      -6.740059     -2.947894     -0.353810
  H      -5.528247     -1.320299      1.116563
  N      -5.191074      0.392911      3.955475
  H      -5.870396     -0.296053      3.492567
97
Coordinates from ORCA-job orca E -6477.651530453521
  N      -3.599525      2.887264      4.025525
  Mo     -4.136707      1.264972      4.987082
  N      -5.200771      1.555989      6.619279
  C      -4.586470      1.982756      7.876039
  C      -3.380716      2.852878      7.572691
  N      -2.595890      2.223572      6.485450
  C      -1.837755      3.216842      5.686463
  C      -2.777965      3.895472      4.701856
  C      -1.749402      1.108674      6.967755
  C      -1.457926      0.172614      5.808974
  N      -2.688494     -0.073434      5.060033
  H      -2.180427      4.446712      3.956439
  H      -3.412282      4.642451      5.212195
  H      -1.066003      2.674115      5.124851
  H      -1.335423      3.947632      6.343378
  H      -1.060241     -0.780779      6.197342
  H      -0.675061      0.592160      5.148948
  H      -2.321660      0.567576      7.734349
  H      -0.822318      1.485370      7.432806
  H      -5.314897      2.562649      8.468371
  H      -4.306244      1.107071      8.491890
  H      -3.728426      3.829206      7.208718
  H      -2.755067      3.020124      8.466084
  C      -4.016188      3.261573      2.671091
  C      -5.003238      4.435446      2.628316
  C      -6.296707      4.149373      3.360366
  O      -6.973942      3.091449      2.630158
  C      -8.049659      2.546457      3.199107
  N      -8.463599      2.947460      4.387516
  C      -9.564523      2.334045      4.899419
  N     -10.294415      1.387920      4.347759
  C      -9.887991      0.978595      3.103495
  C     -10.618647     -0.009894      2.403736
  C     -10.178347     -0.398285      1.156514
  C      -9.009060      0.190445      0.621586
  N      -8.296256      1.121026      1.242727
  C      -8.736084      1.516565      2.462030
  C      -2.554655     -1.111090      4.028119
  C      -1.997115     -0.543432      2.713323
  C      -2.235676     -1.464537      1.525364
  O      -1.902369     -0.778182      0.289546
  C      -2.793638      0.094718     -0.193771
  N      -3.982074      0.242733      0.364264
  C      -4.827737      1.159972     -0.186057
  N      -4.598421      1.942644     -1.219264
  C      -3.370414      1.795689     -1.812982
  C      -3.024065      2.581423     -2.937136
  C      -1.781896      2.406918     -3.509447
  C      -0.893404      1.453591     -2.957757
  N      -1.177291      0.698385     -1.905331
  C      -2.398737      0.866230     -1.343253
  C      -6.603633      1.155152      6.748064
  C      -6.797735     -0.236503      7.384277
  C      -7.945860     -0.991566      6.742489
  O      -7.546444     -1.207883      5.357801
  C      -8.316178     -1.981528      4.593638
  N      -9.426238     -2.517230      5.059371
  C     -10.121678     -3.325482      4.212815
  N      -9.800797     -3.676712      2.983648
  C      -8.649952     -3.123906      2.490852
  C      -8.206496     -3.435384      1.183416
  C      -7.068027     -2.825103      0.702959
  C      -6.382967     -1.895650      1.515868
  N      -6.761791     -1.594502      2.753265
  C      -7.865290     -2.212199      3.247162
  H      -3.115751      3.523642      2.086124
  H      -4.470247      2.384453      2.197685
  H      -4.552475      5.338196      3.069255
  H      -5.215052      4.670923      1.573969
  H      -6.956406      5.028362      3.398073
  H      -6.118307      3.812223      4.392137
  H      -9.871926      2.683105      5.890308
  H     -11.506195     -0.438929      2.871453
  H     -10.710562     -1.158783      0.584534
  H      -8.643387     -0.126069     -0.360344
  H      -1.905320     -1.917830      4.409935
  H      -3.549297     -1.541604      3.843349
  H      -0.924018     -0.316362      2.798911
  H      -2.519964      0.401866      2.507788
  H      -3.284166     -1.794560      1.490773
  H      -1.577145     -2.341862      1.531677
  H      -5.805544      1.250672      0.302905
  H      -3.750152      3.299935     -3.320250
  H      -1.474402      2.989859     -4.379089
  H       0.093659      1.308672     -3.405682
  H      -7.040855      1.155548      5.745805
  H      -7.141246      1.922391      7.333220
  H      -5.877839     -0.825217      7.242262
  H      -6.978221     -0.168909      8.466968
  H      -8.891552     -0.427741      6.749530
  H      -8.120589     -1.965854      7.219510
  H     -11.052117     -3.733365      4.618894
  H      -8.785573     -4.144053      0.589357
  H      -6.693642     -3.036136     -0.299179
  H      -5.501715     -1.364340      1.139026
  N      -5.235966      0.419830      3.962844
  H      -5.928954     -0.257938      3.501213
97
Coordinates from ORCA-job orca E -6477.651690384732
  N      -3.577439      2.885162      4.039661
  Mo     -4.109400      1.260066      4.999561
  N      -5.186592      1.544694      6.624120
  C      -4.582554      1.972923      7.885437
  C      -3.380908      2.852090      7.590989
  N      -2.584859      2.231078      6.507321
  C      -1.830958      3.231525      5.713309
  C      -2.769989      3.901172      4.721169
  C      -1.730096      1.124148      6.992415
  C      -1.425367      0.191750      5.834192
  N      -2.651428     -0.066908      5.082610
  H      -2.171523      4.457161      3.979433
  H      -3.415046      4.643212      5.226107
  H      -1.050166      2.695841      5.157332
  H      -1.339934      3.967157      6.373310
  H      -1.019262     -0.757744      6.223814
  H      -0.644816      0.619308      5.176367
  H      -2.300048      0.577312      7.756464
  H      -0.808413      1.509374      7.461081
  H      -5.318408      2.546882      8.474358
  H      -4.300534      1.097821      8.501358
  H      -3.733345      3.826570      7.226613
  H      -2.761971      3.022500      8.488394
  C      -3.980209      3.250151      2.678284
  C      -4.966849      4.423749      2.614974
  C      -6.270619      4.146905      3.332045
  O      -6.946043      3.089891      2.598914
  C      -8.033543      2.558103      3.157914
  N      -8.457847      2.971515      4.338478
  C      -9.568616      2.369200      4.842647
  N     -10.296866      1.420941      4.291712
  C      -9.879890      1.001032      3.054909
  C     -10.609282      0.011516      2.355201
  C     -10.161574     -0.384798      1.113270
  C      -8.986649      0.196733      0.583404
  N      -8.273528      1.125957      1.205611
  C      -8.719722      1.529505      2.420194
  C      -2.505953     -1.106614      4.054554
  C      -1.969378     -0.533921      2.733657
  C      -2.201626     -1.463260      1.551299
  O      -1.898972     -0.772884      0.310465
  C      -2.817399      0.074909     -0.166499
  N      -4.005786      0.191016      0.400250
  C      -4.878759      1.086615     -0.143343
  N      -4.676829      1.875905     -1.177432
  C      -3.449974      1.761537     -1.779745
  C      -3.131714      2.557370     -2.905465
  C      -1.890139      2.415453     -3.486764
  C      -0.973078      1.485262     -2.942342
  N      -1.229400      0.722345     -1.888509
  C      -2.450966      0.857594     -1.317706
  C      -6.589176      1.138839      6.743562
  C      -6.785995     -0.256163      7.372364
  C      -7.940068     -1.003399      6.731569
  O      -7.550122     -1.214234      5.343515
  C      -8.328162     -1.979707      4.579099
  N      -9.439612     -2.511463      5.046162
  C     -10.141876     -3.312970      4.198795
  N      -9.826517     -3.662034      2.967506
  C      -8.673705     -3.114067      2.473771
  C      -8.233667     -3.425829      1.165088
  C      -7.091246     -2.822150      0.684877
  C      -6.399891     -1.898763      1.499085
  N      -6.775049     -1.598711      2.737813
  C      -7.882109     -2.208924      3.231129
  H      -3.073567      3.510106      2.102168
  H      -4.426815      2.368939      2.204907
  H      -4.520644      5.329162      3.055198
  H      -5.164522      4.651895      1.556208
  H      -6.925655      5.029733      3.357382
  H      -6.107110      3.813747      4.367685
  H      -9.884451      2.727585      5.827525
  H     -11.502531     -0.410215      2.817920
  H     -10.693527     -1.145645      0.540651
  H      -8.618272     -0.122621     -0.396207
  H      -1.840137     -1.900590      4.434884
  H      -3.493956     -1.554499      3.878798
  H      -0.899900     -0.287164      2.809294
  H      -2.511410      0.401340      2.529700
  H      -3.242251     -1.816411      1.529864
  H      -1.523674     -2.325725      1.551680
  H      -5.855376      1.151567      0.351776
  H      -3.878915      3.257128     -3.282665
  H      -1.604329      3.006840     -4.357817
  H       0.014931      1.367023     -3.397334
  H      -7.022131      1.143934      5.739728
  H      -7.130293      1.902106      7.330236
  H      -5.868381     -0.847501      7.225428
  H      -6.963885     -0.193109      8.455835
  H      -8.883120     -0.435695      6.747008
  H      -8.116558     -1.979225      7.203857
  H     -11.072465     -3.717724      4.606406
  H      -8.817940     -4.129446      0.570092
  H      -6.719063     -3.033459     -0.318124
  H      -5.515689     -1.373146      1.123102
  N      -5.193913      0.405357      3.967890
  H      -5.876813     -0.278779      3.501740
97
Coordinates from ORCA-job orca E -6477.651686772120
  N      -3.577948      2.878048      4.027677
  Mo     -4.107639      1.255252      4.992257
  N      -5.184590      1.546644      6.616171
  C      -4.579510      1.975771      7.876773
  C      -3.376980      2.853362      7.580231
  N      -2.582163      2.230904      6.496506
  C      -1.830997      3.230982      5.699041
  C      -2.773259      3.897139      4.707864
  C      -1.724896      1.126434      6.982470
  C      -1.420650      0.193223      5.825172
  N      -2.647805     -0.069369      5.077387
  H      -2.177979      4.455298      3.965570
  H      -3.420198      4.636617      5.213680
  H      -1.050532      2.695671      5.142404
  H      -1.339903      3.968785      6.356617
  H      -1.011319     -0.754859      6.214889
  H      -0.642824      0.621879      5.164970
  H      -2.292628      0.579793      7.748473
  H      -0.802932      1.514158      7.448626
  H      -5.314276      2.551748      8.464879
  H      -4.299113      1.101159      8.493845
  H      -3.728909      3.827663      7.214714
  H      -2.757213      3.024950      8.476769
  C      -3.989221      3.241868      2.668464
  C      -4.984455      4.408488      2.614571
  C      -6.278350      4.120773      3.344823
  O      -6.955676      3.063575      2.613590
  C      -8.029759      2.516458      3.184265
  N      -8.432344      2.906068      4.380498
  C      -9.532124      2.291824      4.893681
  N     -10.267220      1.351409      4.339568
  C      -9.873683      0.956339      3.086813
  C     -10.617368     -0.017586      2.380162
  C     -10.198654     -0.381845      1.118384
  C      -9.038108      0.217084      0.575412
  N      -8.310804      1.130214      1.204784
  C      -8.728433      1.500866      2.439509
  C      -2.499082     -1.106768      4.047825
  C      -1.961697     -0.529009      2.729621
  C      -2.189571     -1.455844      1.544225
  O      -1.881644     -0.763399      0.305713
  C      -2.797681      0.082753     -0.178723
  N      -3.994060      0.192446      0.373011
  C      -4.863268      1.086427     -0.180164
  N      -4.650631      1.878983     -1.209414
  C      -3.415916      1.770583     -1.796164
  C      -3.086279      2.569885     -2.916078
  C      -1.836870      2.433391     -3.482328
  C      -0.924089      1.504838     -2.928580
  N      -1.191090      0.738885     -1.879658
  C      -2.419756      0.869084     -1.323708
  C      -6.591379      1.154011      6.734856
  C      -6.805398     -0.236390      7.367944
  C      -7.971647     -0.967905      6.731639
  O      -7.585201     -1.184263      5.343734
  C      -8.365070     -1.947450      4.579256
  N      -9.476677     -2.480416      5.044614
  C     -10.170530     -3.290998      4.199577
  N      -9.845311     -3.650964      2.973902
  C      -8.691051     -3.103888      2.483591
  C      -8.236688     -3.430841      1.183607
  C      -7.091227     -2.829331      0.707927
  C      -6.412008     -1.892193      1.517417
  N      -6.800363     -1.578039      2.748378
  C      -7.910001     -2.186510      3.237007
  H      -3.087503      3.509548      2.087931
  H      -4.432426      2.358378      2.196070
  H      -4.540736      5.316513      3.052180
  H      -5.193526      4.636374      1.557930
  H      -6.937863      4.999671      3.381971
  H      -6.101488      3.783713      4.376933
  H      -9.829991      2.630667      5.891100
  H     -11.500141     -0.451503      2.852142
  H     -10.743327     -1.127880      0.539037
  H      -8.694058     -0.072989     -0.420917
  H      -1.832195     -1.900375      4.427595
  H      -3.485959     -1.555757      3.869595
  H      -0.892843     -0.280931      2.808602
  H      -2.505103      0.406305      2.527820
  H      -3.229374     -1.809573      1.518353
  H      -1.510781     -2.317777      1.545121
  H      -5.847569      1.146861      0.301105
  H      -3.831081      3.267983     -3.300995
  H      -1.542023      3.027694     -4.348348
  H       0.069503      1.390614     -3.371522
  H      -7.023135      1.160319      5.730549
  H      -7.124901      1.924787      7.318597
  H      -5.896075     -0.840294      7.221028
  H      -6.980583     -0.168337      8.451489
  H      -8.906379     -0.386721      6.748202
  H      -8.160889     -1.940622      7.205357
  H     -11.101196     -3.698671      4.605699
  H      -8.812610     -4.143087      0.591282
  H      -6.708950     -3.050473     -0.289117
  H      -5.527447     -1.367147      1.143613
  N      -5.189997      0.394105      3.963554
  H      -5.868535     -0.294504      3.502044
97
Coordinates from ORCA-job orca E -6477.651780812468
  N      -3.573288      2.874868      4.036372
  Mo     -4.110758      1.255736      5.002650
  N      -5.177020      1.552483      6.632682
  C      -4.561756      1.972388      7.891578
  C      -3.356200      2.844182      7.591517
  N      -2.571388      2.220412      6.501226
  C      -1.819762      3.218892      5.702239
  C      -2.764236      3.890509      4.716641
  C      -1.717713      1.109845      6.979751
  C      -1.425021      0.177413      5.818875
  N      -2.657307     -0.076983      5.076488
  H      -2.170461      4.449446      3.973809
  H      -3.407607      4.629747      5.227278
  H      -1.044061      2.681538      5.140902
  H      -1.322806      3.953435      6.359033
  H      -1.018560     -0.773586      6.204333
  H      -0.648467      0.603460      5.155443
  H      -2.284457      0.564702      7.747584
  H      -0.791043      1.491106      7.441906
  H      -5.289700      2.549382      8.487148
  H      -4.282113      1.093284      8.502614
  H      -3.704259      3.822032      7.231818
  H      -2.730225      3.008271      8.485170
  C      -3.975836      3.235569      2.673986
  C      -4.973167      4.399794      2.609476
  C      -6.274642      4.109645      3.324991
  O      -6.942830      3.051889      2.585949
  C      -8.027519      2.509768      3.141036
  N      -8.451304      2.907909      4.327031
  C      -9.561957      2.299609      4.823783
  N     -10.290241      1.358854      4.261208
  C      -9.873607      0.953696      3.019149
  C     -10.604511     -0.025289      2.306247
  C     -10.158703     -0.404423      1.058151
  C      -8.984423      0.185126      0.534997
  N      -8.269600      1.104105      1.170209
  C      -8.713647      1.489475      2.391090
  C      -2.517465     -1.110531      4.041463
  C      -1.979637     -0.530508      2.724422
  C      -2.209537     -1.452412      1.535627
  O      -1.903005     -0.754091      0.300110
  C      -2.818542      0.097513     -0.175843
  N      -4.012109      0.206739      0.381332
  C      -4.882398      1.105646     -0.162609
  N      -4.671659      1.903798     -1.188135
  C      -3.439714      1.795860     -1.780943
  C      -3.112967      2.601001     -2.897530
  C      -1.866279      2.465112     -3.469781
  C      -0.953136      1.531347     -2.925316
  N      -1.217494      0.759692     -1.879901
  C      -2.443587      0.889291     -1.318049
  C      -6.584539      1.165854      6.758536
  C      -6.798862     -0.224315      7.392010
  C      -7.964940     -0.956164      6.756185
  O      -7.579334     -1.173741      5.368129
  C      -8.357338     -1.943570      4.608422
  N      -9.469751     -2.472045      5.076857
  C     -10.166624     -3.284352      4.235926
  N      -9.844250     -3.648634      3.010822
  C      -8.689646     -3.105580      2.516703
  C      -8.239765     -3.436514      1.216234
  C      -7.095189     -2.837800      0.735294
  C      -6.411777     -1.899960      1.540240
  N      -6.795370     -1.582474      2.771983
  C      -7.904694     -2.187937      3.265914
  H      -3.070179      3.504395      2.100167
  H      -4.412360      2.350112      2.199114
  H      -4.536040      5.308738      3.051838
  H      -5.171184      4.627247      1.550621
  H      -6.935817      4.987641      3.355008
  H      -6.108866      3.772565      4.358910
  H      -9.877449      2.645764      5.813237
  H     -11.497971     -0.452916      2.763681
  H     -10.692068     -1.155775      0.475055
  H      -8.617806     -0.118129     -0.449737
  H      -1.853202     -1.908723      4.415937
  H      -3.507012     -1.554428      3.864344
  H      -0.910214     -0.284829      2.803721
  H      -2.520592      0.406501      2.524840
  H      -3.249712     -1.805654      1.509746
  H      -1.531521     -2.314918      1.531368
  H      -5.864202      1.166471      0.324059
  H      -3.857849      3.302964     -3.275189
  H      -1.573783      3.063871     -4.333628
  H       0.038419      1.417512     -3.373156
  H      -7.021890      1.174968      5.756531
  H      -7.112028      1.938266      7.345800
  H      -5.889842     -0.828548      7.244648
  H      -6.973546     -0.155978      8.475641
  H      -8.899679     -0.374838      6.772429
  H      -8.154477     -1.928457      7.230757
  H     -11.098322     -3.687101      4.644317
  H      -8.818831     -4.149334      0.627542
  H      -6.716404     -3.062012     -0.262397
  H      -5.528875     -1.374961      1.161533
  N      -5.203404      0.402920      3.977859
  H      -5.887319     -0.282095      3.517481
97
Coordinates from ORCA-job orca E -6477.651771788421
  N      -3.580538      2.888787      4.041891
  Mo     -4.113059      1.265342      5.003827
  N      -5.179750      1.552138      6.634797
  C      -4.565415      1.967658      7.895696
  C      -3.364038      2.846371      7.599428
  N      -2.577117      2.230910      6.505855
  C      -1.830132      3.235505      5.710341
  C      -2.777799      3.906108      4.727016
  C      -1.718761      1.122053      6.979639
  C      -1.422712      0.194393      5.815698
  N      -2.654013     -0.061667      5.072195
  H      -2.187053      4.472073      3.986873
  H      -3.426063      4.639025      5.240988
  H      -1.052112      2.703528      5.146986
  H      -1.336530      3.969957      6.369705
  H      -1.013255     -0.756557      6.198487
  H      -0.647183      0.624842      5.153678
  H      -2.283191      0.572138      7.745564
  H      -0.793641      1.505121      7.443099
  H      -5.295709      2.537618      8.495243
  H      -4.280964      1.086243      8.501209
  H      -3.716488      3.824493      7.245017
  H      -2.738262      3.008487      8.493591
  C      -3.986159      3.254815      2.682021
  C      -4.988643      4.415174      2.623916
  C      -6.287660      4.123381      3.343266
  O      -6.959535      3.066954      2.605412
  C      -8.044156      2.527178      3.162484
  N      -8.460766      2.919502      4.352906
  C      -9.570251      2.309877      4.851955
  N     -10.304562      1.374421      4.287127
  C      -9.894858      0.976056      3.040886
  C     -10.629707      0.001076      2.326683
  C     -10.187848     -0.375249      1.076365
  C      -9.012474      0.211004      0.552780
  N      -8.295054      1.127453      1.188774
  C      -8.735723      1.512264      2.411228
  C      -2.514079     -1.098510      4.040192
  C      -1.969306     -0.527114      2.722324
  C      -2.189317     -1.460489      1.540715
  O      -1.881556     -0.772615      0.300136
  C      -2.797448      0.075221     -0.181683
  N      -3.989292      0.189525      0.377382
  C      -4.858770      1.087220     -0.169528
  N      -4.648930      1.878688     -1.200713
  C      -3.418796      1.764916     -1.795785
  C      -3.092962      2.562985     -2.917818
  C      -1.847396      2.422297     -3.491129
  C      -0.933894      1.491130     -2.942308
  N      -1.197443      0.726023     -1.891806
  C      -2.422990      0.859952     -1.329017
  C      -6.584407      1.155685      6.759428
  C      -6.786883     -0.240716      7.383468
  C      -7.946075     -0.979992      6.743416
  O      -7.560611     -1.191223      5.354034
  C      -8.338220     -1.963928      4.595782
  N      -9.449758     -2.491193      5.067554
  C     -10.154202     -3.297657      4.226996
  N      -9.841920     -3.653692      2.996939
  C      -8.689134     -3.110329      2.498173
  C      -8.253194     -3.429484      1.190015
  C      -7.110338     -2.831176      0.704146
  C      -6.413613     -1.907055      1.512840
  N      -6.784951     -1.599549      2.750876
  C      -7.893653     -2.202991      3.249041
  H      -3.082108      3.532436      2.110053
  H      -4.417163      2.369509      2.201611
  H      -4.551915      5.324104      3.066728
  H      -5.191012      4.644234      1.566257
  H      -6.948481      5.001704      3.376224
  H      -6.118562      3.785447      4.376443
  H      -9.880030      2.650672      5.844939
  H     -11.522521     -0.426028      2.785308
  H     -10.723862     -1.124441      0.492488
  H      -8.646529     -0.093482     -0.432885
  H      -1.853826     -1.897627      4.419711
  H      -3.504436     -1.540008      3.861546
  H      -0.900936     -0.278595      2.806883
  H      -2.511152      0.406912      2.511448
  H      -3.227757     -1.819109      1.513628
  H      -1.506850     -2.319341      1.546918
  H      -5.838495      1.153413      0.319778
  H      -3.837859      3.263403     -3.298487
  H      -1.556002      3.015409     -4.359088
  H       0.056819      1.373605     -3.390816
  H      -7.022751      1.168417      5.757817
  H      -7.116722      1.920256      7.352447
  H      -5.872552     -0.836147      7.233144
  H      -6.963208     -0.179877      8.467353
  H      -8.885426     -0.406160      6.762405
  H      -8.128040     -1.955480      7.214269
  H     -11.084350     -3.698733      4.639113
  H      -8.841170     -4.134263      0.599898
  H      -6.741576     -3.047860     -0.298976
  H      -5.528997     -1.385708      1.132481
  N      -5.202948      0.412848      3.976198
  H      -5.883084     -0.273154      3.513409
97
Coordinates from ORCA-job orca E -6477.651810384754
  N      -3.566092      2.885098      4.048235
  Mo     -4.106368      1.265226      5.011563
  N      -5.171405      1.559826      6.642372
  C      -4.553839      1.969208      7.903755
  C      -3.347634      2.841762      7.608160
  N      -2.564812      2.224389      6.512657
  C      -1.815735      3.227601      5.717061
  C      -2.762695      3.900935      4.734837
  C      -1.709103      1.112397      6.983826
  C      -1.418640      0.184876      5.818387
  N      -2.652909     -0.067852      5.078834
  H      -2.171520      4.467676      3.995633
  H      -3.410350      4.633436      5.250199
  H      -1.039414      2.694116      5.152838
  H      -1.319942      3.960568      6.376461
  H      -1.010320     -0.767420      6.199326
  H      -0.644084      0.614016      5.154300
  H      -2.273624      0.563650      7.750576
  H      -0.781714      1.492194      7.445438
  H      -5.280403      2.542073      8.504951
  H      -4.274234      1.084860      8.507144
  H      -3.694844      3.822622      7.255934
  H      -2.720207      2.998818      8.502006
  C      -3.967939      3.249632      2.686919
  C      -4.974305      4.406370      2.626135
  C      -6.275330      4.105191      3.337540
  O      -6.938426      3.050391      2.589607
  C      -8.023943      2.502347      3.136753
  N      -8.449077      2.885144      4.327319
  C      -9.560428      2.269583      4.814634
  N     -10.288669      1.336505      4.238449
  C      -9.869839      0.947990      2.992111
  C     -10.598264     -0.022894      2.265906
  C     -10.148108     -0.388484      1.015333
  C      -8.971456      0.205257      0.502997
  N      -8.259882      1.118282      1.150387
  C      -8.708215      1.491511      2.373619
  C      -2.517808     -1.102721      4.044436
  C      -1.981975     -0.527331      2.724839
  C      -2.211271     -1.456554      1.541651
  O      -1.912183     -0.764489      0.301208
  C      -2.831573      0.084378     -0.172109
  N      -4.021121      0.194441      0.393216
  C      -4.894924      1.092407     -0.146544
  N      -4.691501      1.887454     -1.176142
  C      -3.464244      1.777887     -1.777639
  C      -3.145584      2.579852     -2.899005
  C      -1.902859      2.442885     -3.479380
  C      -0.985156      1.511456     -2.938267
  N      -1.241861      0.742821     -1.888683
  C      -2.464427      0.873236     -1.318911
  C      -6.579760      1.175659      6.766016
  C      -6.796148     -0.218856      7.389511
  C      -7.961521     -0.946819      6.747802
  O      -7.574858     -1.162397      5.359637
  C      -8.352197     -1.934756      4.600969
  N      -9.467557     -2.456988      5.069211
  C     -10.166928     -3.268878      4.229987
  N      -9.844993     -3.637561      3.006062
  C      -8.686931     -3.101543      2.512131
  C      -8.237633     -3.437905      1.212793
  C      -7.088313     -2.847700      0.732043
  C      -6.399233     -1.913854      1.536383
  N      -6.782917     -1.590694      2.766630
  C      -7.897509     -2.186559      3.260219
  H      -3.062887      3.530375      2.118087
  H      -4.394286      2.362986      2.204746
  H      -4.544131      5.316020      3.073971
  H      -5.171828      4.637595      1.567980
  H      -6.940113      4.980310      3.372691
  H      -6.109750      3.761730      4.369419
  H      -9.877128      2.602119      5.808288
  H     -11.492904     -0.455621      2.715694
  H     -10.679127     -1.133921      0.422280
  H      -8.599763     -0.088958     -0.483136
  H      -1.854949     -1.902334      4.418488
  H      -3.508908     -1.544155      3.870549
  H      -0.912915     -0.279553      2.802537
  H      -2.524796      0.407718      2.521185
  H      -3.250150     -1.814307      1.520904
  H      -1.529434     -2.315943      1.540090
  H      -5.872944      1.154958      0.346860
  H      -3.893687      3.280134     -3.273591
  H      -1.617095      3.038976     -4.347053
  H       0.003352      1.396928     -3.392370
  H      -7.018065      1.193572      5.764444
  H      -7.104738      1.944863      7.359573
  H      -5.887137     -0.822827      7.241005
  H      -6.973660     -0.156451      8.473166
  H      -8.895192     -0.363861      6.764541
  H      -8.154090     -1.920075      7.218828
  H     -11.100532     -3.666137      4.638718
  H      -8.820455     -4.148826      0.625154
  H      -6.709347     -3.077128     -0.264439
  H      -5.510055     -1.398690      1.159107
  N      -5.199622      0.416202      3.984567
  H      -5.880735     -0.268715      3.521990
97
Coordinates from ORCA-job orca E -6477.651750525924
  N      -3.574453      2.873833      4.041441
  Mo     -4.113936      1.255869      5.008195
  N      -5.169571      1.555436      6.644847
  C      -4.543666      1.962406      7.903107
  C      -3.336475      2.831341      7.601331
  N      -2.561744      2.211751      6.501338
  C      -1.815344      3.213691      5.701320
  C      -2.767518      3.888641      4.725551
  C      -1.705715      1.097959      6.967754
  C      -1.423293      0.171744      5.799731
  N      -2.661995     -0.079503      5.067227
  H      -2.180755      4.457130      3.984480
  H      -3.412419      4.619550      5.246176
  H      -1.043481      2.679074      5.132264
  H      -1.314366      3.945772      6.357782
  H      -1.013114     -0.781077      6.176567
  H      -0.652833      0.601560      5.131790
  H      -2.267436      0.549387      7.737023
  H      -0.774910      1.475780      7.424720
  H      -5.265139      2.536714      8.508869
  H      -4.263324      1.076776      8.504118
  H      -3.682287      3.813611      7.251305
  H      -2.703522      2.985981      8.491696
  C      -3.978540      3.236864      2.680066
  C      -4.987444      4.391801      2.619806
  C      -6.287148      4.089396      3.332730
  O      -6.949168      3.032252      2.587424
  C      -8.039874      2.491156      3.132123
  N      -8.472995      2.887725      4.315316
  C      -9.591851      2.283974      4.798902
  N     -10.319451      1.349278      4.226219
  C      -9.891934      0.944409      2.987587
  C     -10.619337     -0.030255      2.265040
  C     -10.160778     -0.410899      1.021976
  C      -8.977938      0.174443      0.512772
  N      -8.267131      1.089925      1.156920
  C      -8.722978      1.475348      2.373107
  C      -2.528098     -1.107635      4.026292
  C      -1.987647     -0.523093      2.712958
  C      -2.214799     -1.442736      1.521552
  O      -1.900488     -0.745311      0.287366
  C      -2.811248      0.107375     -0.195963
  N      -4.012004      0.213218      0.347027
  C      -4.876884      1.111999     -0.206193
  N      -4.654905      1.911389     -1.228262
  C      -3.416159      1.805929     -1.806769
  C      -3.077569      2.612265     -2.919069
  C      -1.824519      2.478171     -3.477118
  C      -0.916823      1.545000     -2.922872
  N      -1.192001      0.772370     -1.881162
  C      -2.424300      0.900293     -1.333211
  C      -6.578902      1.176662      6.777653
  C      -6.797304     -0.213792      7.409545
  C      -7.973043     -0.937073      6.782130
  O      -7.599962     -1.150776      5.390469
  C      -8.374147     -1.930505      4.637617
  N      -9.476047     -2.474073      5.113626
  C     -10.164470     -3.299430      4.278940
  N      -9.842154     -3.664049      3.053706
  C      -8.697197     -3.107269      2.553131
  C      -8.245324     -3.439551      1.253634
  C      -7.109255     -2.828771      0.767720
  C      -6.436730     -1.877318      1.566459
  N      -6.822220     -1.557917      2.797016
  C      -7.922967     -2.174789      3.295252
  H      -3.074788      3.519448      2.109749
  H      -4.403464      2.348988      2.198866
  H      -4.558283      5.302519      3.066524
  H      -5.186447      4.621728      1.561589
  H      -6.953231      4.963368      3.366943
  H      -6.120260      3.748276      4.365105
  H      -9.914845      2.628232      5.786739
  H     -11.520019     -0.454781      2.711493
  H     -10.690824     -1.159164      0.431917
  H      -8.601090     -0.127352     -0.467964
  H      -1.867652     -1.911465      4.395937
  H      -3.519908     -1.545068      3.847288
  H      -0.918156     -0.279122      2.796392
  H      -2.527118      0.415088      2.515481
  H      -3.255457     -1.794231      1.490836
  H      -1.538019     -2.306290      1.519696
  H      -5.865450      1.170493      0.266795
  H      -3.818893      3.313544     -3.304730
  H      -1.522775      3.077929     -4.337175
  H       0.080471      1.433008     -3.359458
  H      -7.023691      1.192288      5.778875
  H      -7.096854      1.950527      7.371403
  H      -5.892986     -0.823181      7.254793
  H      -6.963861     -0.146544      8.494593
  H      -8.904264     -0.350595      6.808735
  H      -8.164049     -1.909857      7.254835
  H     -11.088058     -3.715754      4.693470
  H      -8.815931     -4.162693      0.669834
  H      -6.729637     -3.052900     -0.229691
  H      -5.560730     -1.343871      1.183939
  N      -5.212480      0.407543      3.985912
  H      -5.894045     -0.278780      3.525724
97
Coordinates from ORCA-job orca E -6477.651840656972
  N      -3.571511      2.882922      4.045946
  Mo     -4.110941      1.263633      5.010730
  N      -5.171313      1.559665      6.644388
  C      -4.549735      1.966577      7.904696
  C      -3.343553      2.838319      7.606874
  N      -2.564558      2.221277      6.508430
  C      -1.817654      3.224874      5.711088
  C      -2.767799      3.898661      4.732401
  C      -1.707836      1.108696      6.976256
  C      -1.420969      0.182745      5.808832
  N      -2.657526     -0.069866      5.073041
  H      -2.179540      4.467973      3.992901
  H      -3.415342      4.628860      5.251140
  H      -1.043126      2.691686      5.144200
  H      -1.319899      3.957499      6.369375
  H      -1.010787     -0.769789      6.187052
  H      -0.648932      0.613286      5.142839
  H      -2.270473      0.559194      7.743923
  H      -0.779003      1.487821      7.435658
  H      -5.274106      2.538810      8.509065
  H      -4.269032      1.080890      8.505544
  H      -3.690490      3.820140      7.256975
  H      -2.713329      2.993433      8.499074
  C      -3.976119      3.248638      2.685643
  C      -4.984564      4.403999      2.627968
  C      -6.284224      4.101429      3.341044
  O      -6.947774      3.046977      2.593254
  C      -8.035274      2.501540      3.139241
  N      -8.461636      2.886930      4.328544
  C      -9.575154      2.274493      4.814677
  N     -10.303790      1.341736      4.238879
  C      -9.883148      0.949728      2.994137
  C     -10.611257     -0.022053      2.268691
  C     -10.159223     -0.390972      1.019775
  C      -8.981486      0.201362      0.507883
  N      -8.270154      1.114867      1.154651
  C      -8.719911      1.490415      2.376539
  C      -2.522978     -1.102474      4.036400
  C      -1.982868     -0.524598      2.719729
  C      -2.208466     -1.452080      1.534382
  O      -1.901854     -0.760084      0.295630
  C      -2.817164      0.089973     -0.183489
  N      -4.011292      0.199805      0.372580
  C      -4.880710      1.097785     -0.174205
  N      -4.669137      1.893088     -1.201871
  C      -3.437216      1.783614     -1.793745
  C      -3.109750      2.585597     -2.912577
  C      -1.862739      2.448284     -3.483446
  C      -0.949594      1.516516     -2.935383
  N      -1.214457      0.747892     -1.887893
  C      -2.441186      0.878685     -1.327460
  C      -6.579295      1.175053      6.772207
  C      -6.793170     -0.219597      7.396358
  C      -7.961450     -0.947408      6.759927
  O      -7.581344     -1.160403      5.369727
  C      -8.357085     -1.937505      4.614595
  N      -9.466062     -2.468808      5.087836
  C     -10.162765     -3.285625      4.251381
  N      -9.843847     -3.650841      3.025564
  C      -8.692212     -3.105799      2.526785
  C      -8.245709     -3.438353      1.225470
  C      -7.102590     -2.839694      0.740539
  C      -6.416968     -1.901206      1.542701
  N      -6.797955     -1.581299      2.774592
  C      -7.906438     -2.185252      3.271923
  H      -3.072496      3.532459      2.116021
  H      -4.401194      2.361816      2.202545
  H      -4.554469      5.313631      3.075945
  H      -5.184208      4.635891      1.570337
  H      -6.949333      4.976180      3.377887
  H      -6.116975      3.757409      4.372487
  H      -9.892991      2.609245      5.807288
  H     -11.507203     -0.453143      2.717643
  H     -10.689972     -1.137069      0.427347
  H      -8.608765     -0.093825     -0.477280
  H      -1.862640     -1.904567      4.409760
  H      -3.514717     -1.541019      3.859346
  H      -0.913878     -0.277906      2.801599
  H      -2.524385      0.411238      2.516505
  H      -3.247738     -1.808132      1.508397
  H      -1.527873     -2.312492      1.535636
  H      -5.862786      1.160424      0.311089
  H      -3.854721      3.286120     -3.292832
  H      -1.570077      3.044373     -4.348880
  H       0.042491      1.401834     -3.382002
  H      -7.021112      1.193283      5.772193
  H      -7.102293      1.943919      7.367932
  H      -5.884775     -0.823529      7.244000
  H      -6.966030     -0.157367      8.480792
  H      -8.895304     -0.364938      6.782183
  H      -8.151178     -1.921357      7.230623
  H     -11.091416     -3.690768      4.664121
  H      -8.825783     -4.152838      0.639653
  H      -6.726376     -3.065317     -0.257852
  H      -5.533439     -1.379102      1.161852
  N      -5.207153      0.415373      3.986202
  H      -5.887569     -0.270731      3.524395
97
Coordinates from ORCA-job orca E -6477.651849430848
  N      -3.568793      2.883749      4.047327
  Mo     -4.110663      1.265075      5.011803
  N      -5.170849      1.562244      6.645342
  C      -4.548654      1.966573      7.906190
  C      -3.341322      2.837055      7.609488
  N      -2.563190      2.220375      6.510207
  C      -1.815740      3.224131      5.713521
  C      -2.765653      3.898922      4.735344
  C      -1.707136      1.106763      6.976789
  C      -1.421322      0.181728      5.808379
  N      -2.658502     -0.069826      5.073193
  H      -2.177467      4.469574      3.996803
  H      -3.413725      4.628033      5.255022
  H      -1.041489      2.690910      5.146289
  H      -1.317674      3.956089      6.372302
  H      -1.011218     -0.771305      6.185492
  H      -0.649548      0.612634      5.142292
  H      -2.270001      0.556966      7.744057
  H      -0.777932      1.484789      7.436302
  H      -5.272297      2.538772      8.511468
  H      -4.269019      1.079586      8.505634
  H      -3.686803      3.819907      7.261067
  H      -2.710808      2.989977      8.501856
  C      -3.972984      3.251124      2.687418
  C      -4.982810      4.405388      2.630890
  C      -6.282806      4.100282      3.342254
  O      -6.944571      3.046669      2.591782
  C      -8.031966      2.498947      3.135580
  N      -8.459231      2.880499      4.325799
  C      -9.572735      2.265822      4.809343
  N     -10.300745      1.334669      4.230022
  C      -9.878967      0.946699      2.984441
  C     -10.605758     -0.023532      2.255624
  C     -10.151980     -0.389136      1.006376
  C      -8.973776      0.204727      0.497460
  N      -8.263856      1.117161      1.147295
  C      -8.715323      1.489619      2.369538
  C      -2.525389     -1.102420      4.036329
  C      -1.985113     -0.524901      2.719528
  C      -2.211696     -1.452545      1.534531
  O      -1.906412     -0.760974      0.295255
  C      -2.822009      0.089831     -0.182071
  N      -4.014662      0.200969      0.376921
  C      -4.884489      1.099765     -0.167831
  N      -4.674631      1.894625     -1.196246
  C      -3.444214      1.783916     -1.791008
  C      -3.118609      2.585469     -2.910712
  C      -1.873029      2.447011     -3.484389
  C      -0.959370      1.514564     -2.938268
  N      -1.222490      0.746289     -1.890078
  C      -2.447888      0.878171     -1.326887
  C      -6.579352      1.179292      6.773004
  C      -6.794714     -0.215207      7.397107
  C      -7.963213     -0.942424      6.760519
  O      -7.583040     -1.155965      5.370522
  C      -8.357160     -1.935892      4.616537
  N      -9.465685     -2.467775      5.090148
  C     -10.161250     -3.286475      4.254525
  N      -9.841616     -3.652790      3.029209
  C      -8.690319     -3.107220      2.530145
  C      -8.243130     -3.440686      1.229294
  C      -7.100310     -2.841598      0.744135
  C      -6.415619     -1.901847      1.545588
  N      -6.797435     -1.580798      2.776896
  C      -7.905629     -2.185098      3.274449
  H      -3.069343      3.537280      2.119048
  H      -4.396429      2.364527      2.202457
  H      -4.553913      5.314644      3.080757
  H      -5.181931      4.638826      1.573498
  H      -6.948766      4.974342      3.380313
  H      -6.116085      3.754438      4.373202
  H      -9.891399      2.597260      5.802788
  H     -11.501965     -0.456291      2.702384
  H     -10.681586     -1.134111      0.411457
  H      -8.599324     -0.088273     -0.487837
  H      -1.866167     -1.905559      4.409366
  H      -3.517799     -1.539474      3.859337
  H      -0.915968     -0.278782      2.801052
  H      -2.526240      0.411173      2.516498
  H      -3.251075     -1.808471      1.509481
  H      -1.531114     -2.312950      1.535577
  H      -5.865366      1.163391      0.319824
  H      -3.863859      3.286586     -3.289344
  H      -1.581871      3.042716     -4.350572
  H       0.031599      1.399005     -3.387116
  H      -7.021402      1.198599      5.773095
  H      -7.101221      1.948584      7.369174
  H      -5.886710     -0.819904      7.245422
  H      -6.968109     -0.152616      8.481455
  H      -8.896719     -0.359368      6.782486
  H      -8.153703     -1.916125      7.231380
  H     -11.089519     -3.692090      4.667533
  H      -8.822386     -4.156371      0.644064
  H      -6.723530     -3.068046     -0.253863
  H      -5.532031     -1.379886      1.164610
  N      -5.207356      0.418408      3.986526
  H      -5.886755     -0.267653      3.523344
97
Coordinates from ORCA-job orca E -6477.651867712030
  N      -3.567832      2.886933      4.050912
  Mo     -4.112575      1.269081      5.015296
  N      -5.169880      1.568135      6.650232
  C      -4.544788      1.967144      7.911371
  C      -3.335634      2.835229      7.615271
  N      -2.560854      2.219491      6.513027
  C      -1.813675      3.223852      5.716623
  C      -2.764668      3.900736      4.741111
  C      -1.705321      1.103837      6.975670
  C      -1.423363      0.180987      5.804621
  N      -2.662934     -0.068780      5.072664
  H      -2.177845      4.474301      4.003772
  H      -3.412977      4.627510      5.263823
  H      -1.040780      2.690789      5.147439
  H      -1.314024      3.954450      6.375693
  H      -1.012402     -0.772973      6.178462
  H      -0.653453      0.613139      5.137214
  H      -2.267477      0.553213      7.742856
  H      -0.774685      1.479683      7.434030
  H      -5.266180      2.539052      8.519589
  H      -4.266342      1.077484      8.507405
  H      -3.678654      3.820214      7.270516
  H      -2.703203      2.983663      8.507026
  C      -3.973586      3.258233      2.692575
  C      -4.985339      4.411194      2.640716
  C      -6.285433      4.100397      3.349336
  O      -6.944231      3.049975      2.592133
  C      -8.030949      2.496474      3.131284
  N      -8.460079      2.869412      4.323563
  C      -9.572106      2.248309      4.802372
  N     -10.296614      1.318294      4.216890
  C      -9.872779      0.939374      2.969230
  C     -10.595296     -0.029382      2.234195
  C     -10.139495     -0.385615      0.982984
  C      -8.963696      0.216297      0.477946
  N      -8.257667      1.127472      1.133740
  C      -8.710889      1.490274      2.358241
  C      -2.533226     -1.101398      4.035362
  C      -1.991739     -0.524820      2.718523
  C      -2.219779     -1.453154      1.534388
  O      -1.913608     -0.763981      0.294021
  C      -2.827506      0.088646     -0.183346
  N      -4.019080      0.203930      0.377388
  C      -4.887108      1.104239     -0.167603
  N      -4.676754      1.896792     -1.197720
  C      -3.447470      1.781882     -1.794027
  C      -3.121278      2.580789     -2.915463
  C      -1.876839      2.438126     -3.490602
  C      -0.964868      1.504198     -2.944175
  N      -1.228546      0.738295     -1.894404
  C      -2.452868      0.874277     -1.329792
  C      -6.578394      1.185427      6.779490
  C      -6.792835     -0.210842      7.399923
  C      -7.962154     -0.936897      6.763535
  O      -7.584995     -1.147603      5.372349
  C      -8.356715     -1.932260      4.620785
  N      -9.461806     -2.468592      5.097436
  C     -10.155252     -3.291633      4.264432
  N      -9.836583     -3.658103      3.038913
  C      -8.688323     -3.108821      2.537030
  C      -8.241704     -3.443151      1.236166
  C      -7.101357     -2.841427      0.748564
  C      -6.418628     -1.898067      1.547473
  N      -6.800032     -1.575779      2.778546
  C      -7.905921     -2.182452      3.278530
  H      -3.070893      3.548408      2.124815
  H      -4.395753      2.372604      2.204707
  H      -4.557913      5.318948      3.094938
  H      -5.184282      4.649022      1.584272
  H      -6.952853      4.973148      3.391950
  H      -6.118949      3.749087      4.378524
  H      -9.892508      2.572494      5.797658
  H     -11.489958     -0.468631      2.677670
  H     -10.665896     -1.129012      0.383271
  H      -8.587992     -0.068279     -0.509403
  H      -1.876778     -1.906963      4.408025
  H      -3.527162     -1.534881      3.858168
  H      -0.922193     -0.280473      2.799926
  H      -2.531575      0.412026      2.515768
  H      -3.259733     -1.807291      1.509615
  H      -1.540425     -2.314505      1.537015
  H      -5.867175      1.171306      0.321326
  H      -3.865193      3.283286     -3.294187
  H      -1.585296      3.031613     -4.358158
  H       0.025156      1.385378     -3.394191
  H      -7.022723      1.208323      5.780679
  H      -7.098505      1.953009      7.379411
  H      -5.884936     -0.815121      7.245884
  H      -6.964857     -0.150900      8.484673
  H      -8.895787     -0.354122      6.788698
  H      -8.151694     -1.911555      7.232753
  H     -11.080782     -3.700923      4.679797
  H      -8.819230     -4.161917      0.652972
  H      -6.725115     -3.068504     -0.249491
  H      -5.536501     -1.375064      1.164609
  N      -5.212817      0.425908      3.991032
  H      -5.890437     -0.261160      3.526262
97
Coordinates from ORCA-job orca E -6477.651887313567
  N      -3.569054      2.889596      4.051178
  Mo     -4.117463      1.272526      5.015143
  N      -5.172934      1.573057      6.650922
  C      -4.546163      1.968644      7.912294
  C      -3.334830      2.833827      7.616912
  N      -2.562504      2.217806      6.513062
  C      -1.814011      3.221678      5.717158
  C      -2.764549      3.901216      4.743291
  C      -1.708809      1.099752      6.973341
  C      -1.429814      0.178532      5.800339
  N      -2.670987     -0.068902      5.070063
  H      -2.177744      4.476139      4.006994
  H      -3.412247      4.627172      5.267971
  H      -1.042522      2.687741      5.146915
  H      -1.312565      3.950685      6.376605
  H      -1.018983     -0.776467      6.171631
  H      -0.660728      0.611348      5.132456
  H      -2.271600      0.548944      7.739932
  H      -0.777080      1.473011      7.431588
  H      -5.265909      2.541162      8.521891
  H      -4.269530      1.077206      8.506547
  H      -3.674900      3.820644      7.274483
  H      -2.701307      2.978581      8.508491
  C      -3.976210      3.265900      2.694653
  C      -4.986849      4.420247      2.648017
  C      -6.287268      4.107735      3.355327
  O      -6.945509      3.060148      2.594092
  C      -8.031052      2.502544      3.131302
  N      -8.460847      2.870230      4.324986
  C      -9.570698      2.243835      4.802031
  N     -10.292072      1.313011      4.213924
  C      -9.867576      0.939791      2.964799
  C     -10.586190     -0.029959      2.227207
  C     -10.129590     -0.380280      0.974622
  C      -8.957001      0.228573      0.470477
  N      -8.254450      1.140563      1.128812
  C      -8.708310      1.497256      2.354862
  C      -2.543948     -1.101545      4.032530
  C      -1.998506     -0.525996      2.716768
  C      -2.227479     -1.453986      1.532602
  O      -1.917731     -0.766764      0.292047
  C      -2.828524      0.088546     -0.186411
  N      -4.019809      0.208477      0.374217
  C      -4.884806      1.110649     -0.172217
  N      -4.672162      1.900923     -1.203634
  C      -3.443157      1.781288     -1.799646
  C      -3.114414      2.577433     -2.922308
  C      -1.870419      2.429987     -3.497124
  C      -0.961387      1.494038     -2.949217
  N      -1.227482      0.730557     -1.898314
  C      -2.451432      0.871265     -1.333967
  C      -6.580883      1.188473      6.781949
  C      -6.792155     -0.208657      7.401638
  C      -7.960905     -0.937034      6.766978
  O      -7.586487     -1.145702      5.374869
  C      -8.353791     -1.937795      4.626588
  N      -9.453173     -2.482339      5.107173
  C     -10.142890     -3.311325      4.276980
  N      -9.825719     -3.675630      3.050438
  C      -8.683226     -3.118047      2.544558
  C      -8.238664     -3.449294      1.242177
  C      -7.103971     -2.840019      0.750899
  C      -6.424626     -1.892471      1.547784
  N      -6.804371     -1.572374      2.779890
  C      -7.904916     -2.186031      3.283307
  H      -3.074065      3.557557      2.126846
  H      -4.400016      2.382360      2.204327
  H      -4.557984      5.325523      3.105712
  H      -5.186036      4.662437      1.592603
  H      -6.954451      4.980503      3.401062
  H      -6.121107      3.752723      4.383354
  H      -9.891982      2.563775      5.798413
  H     -11.478540     -0.474884      2.669692
  H     -10.653060     -1.124192      0.372940
  H      -8.580689     -0.050961     -0.518126
  H      -1.891774     -1.910311      4.405751
  H      -3.539542     -1.530292      3.853255
  H      -0.928386     -0.284781      2.799718
  H      -2.535663      0.412369      2.514121
  H      -3.268450     -1.805066      1.506304
  H      -1.550375     -2.317095      1.537267
  H      -5.864698      1.181174      0.316517
  H      -3.856057      3.281716     -3.302160
  H      -1.576915      3.021224     -4.365562
  H       0.028346      1.371549     -3.398990
  H      -7.026984      1.212101      5.783952
  H      -7.100868      1.954588      7.383860
  H      -5.883315     -0.811266      7.246435
  H      -6.962865     -0.149506      8.486659
  H      -8.895963     -0.356633      6.794703
  H      -8.147072     -1.912440      7.235929
  H     -11.063561     -3.728037      4.695771
  H      -8.813158     -4.171979      0.660839
  H      -6.729516     -3.064575     -0.248402
  H      -5.546260     -1.364969      1.162353
  N      -5.220693      0.433138      3.991097
  H      -5.895241     -0.255111      3.523431
97
Coordinates from ORCA-job orca E -6477.651911181208
  N      -3.573051      2.894608      4.053359
  Mo     -4.125528      1.278655      5.017277
  N      -5.175456      1.580634      6.656302
  C      -4.544224      1.971663      7.916823
  C      -3.330029      2.832280      7.620207
  N      -2.563146      2.215606      6.512868
  C      -1.813501      3.218480      5.716678
  C      -2.764373      3.902494      4.746495
  C      -1.712168      1.093540      6.968541
  C      -1.439863      0.174039      5.792686
  N      -2.684375     -0.068825      5.066255
  H      -2.177951      4.478001      4.010417
  H      -3.409309      4.628547      5.274376
  H      -1.045115      2.683014      5.143707
  H      -1.308097      3.944865      6.375983
  H      -1.029816     -0.782735      6.160097
  H      -0.672318      0.606758      5.123034
  H      -2.275039      0.543064      7.735332
  H      -0.777882      1.462454      7.425092
  H      -5.260441      2.545790      8.529092
  H      -4.269776      1.077980      8.508776
  H      -3.666280      3.821644      7.281423
  H      -2.693503      2.971868      8.510484
  C      -3.982275      3.276483      2.699071
  C      -4.991437      4.432497      2.658990
  C      -6.292858      4.115691      3.362770
  O      -6.948933      3.072433      2.594121
  C      -8.031188      2.505736      3.128301
  N      -8.462506      2.863500      4.324426
  C      -9.567778      2.226830      4.798398
  N     -10.282833      1.294107      4.205618
  C      -9.857195      0.931574      2.953744
  C     -10.569034     -0.039328      2.211085
  C     -10.111437     -0.378167      0.955685
  C      -8.944656      0.243312      0.453541
  N      -8.248230      1.156383      1.116838
  C      -8.702962      1.501387      2.345832
  C      -2.563627     -1.101578      4.028141
  C      -2.013575     -0.528273      2.713122
  C      -2.245602     -1.455121      1.528713
  O      -1.928740     -0.770762      0.288311
  C      -2.832940      0.089889     -0.193108
  N      -4.024314      0.219083      0.365416
  C      -4.882202      1.126128     -0.184064
  N      -4.662603      1.913123     -1.216574
  C      -3.433325      1.784154     -1.810157
  C      -3.097248      2.576196     -2.933512
  C      -1.853238      2.419436     -3.505850
  C      -0.951508      1.478275     -2.954794
  N      -1.224618      0.718335     -1.903133
  C      -2.448635      0.868224     -1.341197
  C      -6.582610      1.194273      6.791727
  C      -6.789595     -0.204748      7.408683
  C      -7.958001     -0.935209      6.775784
  O      -7.588086     -1.140013      5.381855
  C      -8.349444     -1.942412      4.638412
  N      -9.439820     -2.499178      5.125595
  C     -10.124455     -3.337240      4.300355
  N      -9.810665     -3.698203      3.072014
  C      -8.677635     -3.127916      2.559077
  C      -8.237868     -3.454267      1.253828
  C      -7.113054     -2.832903      0.755351
  C      -6.438326     -1.878721      1.548256
  N      -6.813663     -1.562579      2.782694
  C      -7.904990     -2.187344      3.292951
  H      -3.080883      3.569166      2.130647
  H      -4.408687      2.395512      2.206293
  H      -4.561806      5.334237      3.122757
  H      -5.189642      4.681568      1.605008
  H      -6.960582      4.987829      3.413039
  H      -6.127937      3.754507      4.388885
  H      -9.890759      2.538973      5.796706
  H     -11.457071     -0.494606      2.651800
  H     -10.629876     -1.122380      0.350064
  H      -8.567628     -0.026746     -0.537482
  H      -1.917425     -1.915133      4.401332
  H      -3.562032     -1.523194      3.847460
  H      -0.942348     -0.292556      2.797273
  H      -2.546066      0.412817      2.510774
  H      -3.288539     -1.800020      1.500002
  H      -1.573469     -2.322104      1.535793
  H      -5.862296      1.204105      0.303145
  H      -3.833361      3.284914     -3.315855
  H      -1.554075      3.007274     -4.374711
  H       0.038148      1.348418     -3.402628
  H      -7.032329      1.220228      5.795458
  H      -7.101167      1.958100      7.397826
  H      -5.879710     -0.805046      7.250509
  H      -6.957893     -0.148229      8.494212
  H      -8.894817     -0.357783      6.807771
  H      -8.139741     -1.912006      7.243573
  H     -11.037653     -3.764448      4.724815
  H      -8.808278     -4.182998      0.676024
  H      -6.742726     -3.053242     -0.246411
  H      -5.567177     -1.342995      1.157557
  N      -5.235341      0.444973      3.995877
  H      -5.905712     -0.245890      3.525407
97
Coordinates from ORCA-job orca E -6477.651931941371
  N      -3.577024      2.898158      4.053084
  Mo     -4.135202      1.283686      5.016618
  N      -5.180873      1.586757      6.658162
  C      -4.546650      1.976284      7.917554
  C      -3.329079      2.831455      7.619265
  N      -2.566462      2.211876      6.510598
  C      -1.813131      3.211814      5.714304
  C      -2.761835      3.901213      4.745928
  C      -1.720454      1.085263      6.964342
  C      -1.454087      0.165649      5.787290
  N      -2.700692     -0.071116      5.062258
  H      -2.173275      4.473799      4.009283
  H      -3.402127      4.630626      5.274744
  H      -1.047950      2.673200      5.140000
  H      -1.303418      3.935264      6.373524
  H      -1.047444     -0.793208      6.152915
  H      -0.685822      0.595923      5.116917
  H      -2.285200      0.536811      7.731243
  H      -0.783814      1.449156      7.420143
  H      -5.259877      2.553964      8.530011
  H      -4.275566      1.081929      8.510098
  H      -3.661106      3.822608      7.281489
  H      -2.690668      2.967759      8.508718
  C      -3.985903      3.284090      2.699833
  C      -4.989597      4.445035      2.662926
  C      -6.293388      4.129924      3.363275
  O      -6.949828      3.090163      2.590416
  C      -8.028218      2.516264      3.124599
  N      -8.459911      2.867935      4.322391
  C      -9.559641      2.222163      4.796693
  N     -10.268349      1.284923      4.203417
  C      -9.842878      0.929063      2.949575
  C     -10.548139     -0.046076      2.206142
  C     -10.090958     -0.377461      0.948564
  C      -8.931074      0.255611      0.444982
  N      -8.240587      1.172463      1.109188
  C      -8.694914      1.509873      2.340347
  C      -2.585283     -1.103549      4.023330
  C      -2.030522     -0.531743      2.709562
  C      -2.264026     -1.456336      1.523735
  O      -1.939949     -0.772229      0.285044
  C      -2.838650      0.092790     -0.198627
  N      -4.031099      0.227198      0.356336
  C      -4.883334      1.138281     -0.195256
  N      -4.657215      1.924486     -1.226978
  C      -3.426744      1.790132     -1.816931
  C      -3.083854      2.581035     -2.939006
  C      -1.838939      2.418885     -3.507800
  C      -0.943094      1.473421     -2.954527
  N      -1.222662      0.714378     -1.903932
  C      -2.447585      0.869656     -1.345416
  C      -6.587175      1.198546      6.797296
  C      -6.790254     -0.201070      7.414210
  C      -7.957301     -0.934977      6.782878
  O      -7.589561     -1.138322      5.388079
  C      -8.344529     -1.950794      4.649096
  N      -9.426081     -2.519540      5.142132
  C     -10.104266     -3.367768      4.322040
  N      -9.792278     -3.726823      3.092745
  C      -8.668793     -3.143673      2.573309
  C      -8.232583     -3.466268      1.265950
  C      -7.117949     -2.832497      0.760548
  C      -6.449350     -1.870402      1.549119
  N      -6.821065     -1.557645      2.785521
  C      -7.903061     -2.193549      3.302229
  H      -3.083723      3.572890      2.130686
  H      -4.417759      2.406146      2.206281
  H      -4.556890      5.342917      3.131202
  H      -5.185106      4.699387      1.609705
  H      -6.959269      5.003436      3.414269
  H      -6.131617      3.765633      4.388778
  H      -9.883296      2.529832      5.796187
  H     -11.430932     -0.510608      2.647852
  H     -10.604738     -1.124231      0.342127
  H      -8.554685     -0.008174     -0.547912
  H      -1.944194     -1.921233      4.396348
  H      -3.585905     -1.519170      3.841050
  H      -0.958453     -0.300675      2.795687
  H      -2.558798      0.411791      2.507376
  H      -3.308495     -1.796172      1.491557
  H      -1.596158     -2.326641      1.531844
  H      -5.864553      1.219977      0.289040
  H      -3.815567      3.293245     -3.323272
  H      -1.534489      3.005696     -4.375561
  H       0.047293      1.339258     -3.399593
  H      -7.039099      1.224193      5.802032
  H      -7.105298      1.961300      7.405125
  H      -5.879008     -0.799115      7.255168
  H      -6.957482     -0.145178      8.499929
  H      -8.895970     -0.360618      6.816352
  H      -8.135053     -1.912310      7.251000
  H     -11.009842     -3.805757      4.751949
  H      -8.797839     -4.201978      0.692012
  H      -6.750839     -3.049299     -0.243167
  H      -5.585797     -1.325976      1.153466
  N      -5.251113      0.455678      3.997410
  H      -5.916812     -0.237952      3.524094
97
Coordinates from ORCA-job orca E -6477.651947928432
  N      -3.581779      2.902479      4.052802
  Mo     -4.144464      1.289024      5.015653
  N      -5.185936      1.590728      6.660126
  C      -4.549285      1.981639      7.917720
  C      -3.329412      2.832502      7.616508
  N      -2.570140      2.209600      6.507439
  C      -1.812972      3.206236      5.710948
  C      -2.759074      3.900840      4.743618
  C      -1.729124      1.079020      6.960501
  C      -1.468125      0.157785      5.783524
  N      -2.716022     -0.072378      5.058594
  H      -2.167535      4.468317      4.005339
  H      -3.393641      4.635470      5.272022
  H      -1.050823      2.664355      5.135649
  H      -1.299136      3.926932      6.370013
  H      -1.066488     -0.803165      6.149278
  H      -0.697697      0.583720      5.112770
  H      -2.295688      0.533426      7.728098
  H      -0.790304      1.438421      7.415357
  H      -5.260153      2.563415      8.529113
  H      -4.280917      1.088075      8.512738
  H      -3.658849      3.824310      7.278046
  H      -2.689430      2.967931      8.504980
  C      -3.989747      3.290022      2.699699
  C      -4.987673      4.455861      2.663463
  C      -6.294066      4.143803      3.360527
  O      -6.951526      3.106531      2.585033
  C      -8.024029      2.524260      3.121638
  N      -8.454189      2.869575      4.321801
  C      -9.546955      2.213933      4.798486
  N     -10.250083      1.271989      4.205857
  C      -9.827117      0.923455      2.949148
  C     -10.527433     -0.055237      2.205736
  C     -10.073304     -0.378591      0.944915
  C      -8.921059      0.265724      0.438244
  N      -8.235141      1.185927      1.102546
  C      -8.686635      1.515568      2.336796
  C      -2.606082     -1.104887      4.019214
  C      -2.048261     -0.535306      2.705846
  C      -2.282677     -1.458332      1.518976
  O      -1.951710     -0.774318      0.282019
  C      -2.844809      0.095143     -0.203905
  N      -4.038334      0.234818      0.347188
  C      -4.884301      1.150971     -0.205813
  N      -4.650685      1.937365     -1.235721
  C      -3.419191      1.797263     -1.822067
  C      -3.068809      2.587852     -2.942044
  C      -1.822988      2.420130     -3.507215
  C      -0.933670      1.469409     -2.952418
  N      -1.220358      0.710495     -1.903638
  C      -2.446213      0.871269     -1.348689
  C      -6.591371      1.200845      6.803021
  C      -6.790986     -0.199115      7.420345
  C      -7.956298     -0.936364      6.789698
  O      -7.589228     -1.139146      5.394453
  C      -8.339149     -1.959325      4.658717
  N      -9.413983     -2.537032      5.155999
  C     -10.087329     -3.392811      4.339857
  N      -9.777212     -3.749787      3.109530
  C      -8.661664     -3.156108      2.584880
  C      -8.229542     -3.474402      1.275139
  C      -7.123561     -2.830277      0.763875
  C      -6.459030     -1.863060      1.549584
  N      -6.826698     -1.554305      2.788236
  C      -7.900863     -2.199238      3.310293
  H      -3.086383      3.573186      2.129617
  H      -4.426996      2.414408      2.206672
  H      -4.552399      5.350622      3.135341
  H      -5.179691      4.714178      1.610575
  H      -6.957837      5.019019      3.410210
  H      -6.135978      3.778165      4.386058
  H      -9.869406      2.516681      5.799866
  H     -11.404211     -0.528675      2.650010
  H     -10.583778     -1.127405      0.338204
  H      -8.547086      0.008033     -0.557177
  H      -1.968603     -1.925655      4.391741
  H      -3.608544     -1.516079      3.836997
  H      -0.975561     -0.307697      2.793402
  H      -2.573128      0.409975      2.502732
  H      -3.328416     -1.793869      1.483514
  H      -1.618750     -2.331661      1.527731
  H      -5.866113      1.237663      0.276323
  H      -3.795666      3.304286     -3.327683
  H      -1.512850      3.006502     -4.373235
  H       0.057376      1.330699     -3.394590
  H      -7.045051      1.225373      5.808585
  H      -7.109157      1.963055      7.411781
  H      -5.878316     -0.794931      7.261022
  H      -6.957999     -0.143624      8.506112
  H      -8.896523     -0.364567      6.823022
  H      -8.131009     -1.913921      7.258337
  H     -10.986764     -3.839046      4.774177
  H      -8.791245     -4.215089      0.704116
  H      -6.759913     -3.043239     -0.241924
  H      -5.601678     -1.311545      1.150188
  N      -5.265485      0.465092      3.998881
  H      -5.925710     -0.232427      3.523852
97
Coordinates from ORCA-job orca E -6477.651955189012
  N      -3.581888      2.902832      4.051098
  Mo     -4.148945      1.290896      5.013788
  N      -5.189271      1.592023      6.659047
  C      -4.552318      1.985712      7.915544
  C      -3.331163      2.834056      7.612417
  N      -2.572564      2.207693      6.504869
  C      -1.811563      3.201170      5.708343
  C      -2.754523      3.898647      4.739759
  C      -1.735567      1.075005      6.959857
  C      -1.476819      0.151109      5.784444
  N      -2.724341     -0.074572      5.057614
  H      -2.159774      4.461146      4.000199
  H      -3.385271      4.637937      5.266149
  H      -1.050882      2.656440      5.133755
  H      -1.295647      3.920450      6.367361
  H      -1.080189     -0.811076      6.152493
  H      -0.703235      0.572334      5.114279
  H      -2.304067      0.532367      7.728108
  H      -0.795732      1.431913      7.414593
  H      -5.262371      2.570685      8.524873
  H      -4.285894      1.093576      8.513579
  H      -3.659457      3.825381      7.271386
  H      -2.691171      2.970882      8.500671
  C      -3.987281      3.288581      2.696633
  C      -4.981223      4.457526      2.656816
  C      -6.289569      4.150645      3.352479
  O      -6.948948      3.113169      2.578571
  C      -8.018712      2.529082      3.118447
  N      -8.447286      2.874743      4.319070
  C      -9.537120      2.216724      4.799050
  N     -10.239021      1.272057      4.209281
  C      -9.818031      0.923270      2.951955
  C     -10.517511     -0.058126      2.211305
  C     -10.065655     -0.381614      0.949692
  C      -8.916133      0.265019      0.439757
  N      -8.231062      1.187658      1.101487
  C      -8.680547      1.517673      2.336341
  C      -2.616035     -1.106405      4.017406
  C      -2.057702     -0.536453      2.704651
  C      -2.289612     -1.458528      1.516524
  O      -1.956770     -0.772305      0.281266
  C      -2.849339      0.097579     -0.204852
  N      -4.044340      0.234874      0.343417
  C      -4.889392      1.152477     -0.208781
  N      -4.653492      1.941639     -1.236011
  C      -3.420610      1.803673     -1.819838
  C      -3.067978      2.597467     -2.936855
  C      -1.820712      2.431995     -3.499476
  C      -0.932205      1.480293     -2.945086
  N      -1.220977      0.718408     -1.899028
  C      -2.448231      0.876977     -1.346617
  C      -6.594496      1.202129      6.803196
  C      -6.793338     -0.197368      7.421865
  C      -7.957435     -0.936375      6.791008
  O      -7.589051     -1.140757      5.396191
  C      -8.337355     -1.963444      4.661618
  N      -9.410628     -2.543050      5.160019
  C     -10.081981     -3.402076      4.345760
  N      -9.771556     -3.760098      3.115811
  C      -8.658028     -3.163958      2.589652
  C      -8.226457     -3.482584      1.279825
  C      -7.122959     -2.835821      0.766506
  C      -6.460245     -1.865965      1.550479
  N      -6.827153     -1.557118      2.789379
  C      -7.899116     -2.204175      3.313316
  H      -3.082257      3.566649      2.126642
  H      -4.427131      2.413426      2.205061
  H      -4.544371      5.351632      3.128594
  H      -5.170384      4.715312      1.603292
  H      -6.951077      5.027802      3.398172
  H      -6.134454      3.787295      4.379208
  H      -9.858141      2.519909      5.800764
  H     -11.391975     -0.533195      2.658421
  H     -10.575739     -1.132245      0.344903
  H      -8.543968      0.007170     -0.556295
  H      -1.978746     -1.927833      4.388895
  H      -3.618767     -1.517132      3.835585
  H      -0.985268     -0.308027      2.793698
  H      -2.582754      0.408533      2.500632
  H      -3.335022     -1.794829      1.478856
  H      -1.625420     -2.331663      1.524675
  H      -5.872625      1.237003      0.270837
  H      -3.794334      3.314495     -3.322338
  H      -1.508865      3.020863     -4.363176
  H       0.059996      1.343251     -3.385233
  H      -7.048313      1.225065      5.808797
  H      -7.112163      1.965005      7.411175
  H      -5.879965     -0.792373      7.263633
  H      -6.961343     -0.141096      8.507436
  H      -8.898077     -0.365167      6.822257
  H      -8.131817     -1.913440      7.260710
  H     -10.979958     -3.849996      4.781391
  H      -8.786798     -4.225536      0.710420
  H      -6.759943     -3.048646     -0.239554
  H      -5.605022     -1.312144      1.149700
  N      -5.271762      0.468309      3.997858
  H      -5.929419     -0.231682      3.523068
97
Coordinates from ORCA-job orca E -6477.651957464895
  N      -3.580882      2.902639      4.050377
  Mo     -4.148509      1.290947      5.012871
  N      -5.189710      1.590221      6.657827
  C      -4.553871      1.986813      7.913956
  C      -3.333565      2.836149      7.610090
  N      -2.573434      2.208844      6.504139
  C      -1.811387      3.201613      5.707841
  C      -2.753144      3.898835      4.737671
  C      -1.736847      1.076744      6.961125
  C      -1.477125      0.151099      5.787216
  N      -2.723512     -0.074027      5.058434
  H      -2.157151      4.459327      3.997521
  H      -3.383342      4.639797      5.262403
  H      -1.050308      2.656360      5.134252
  H      -1.295945      3.921101      6.367013
  H      -1.082643     -0.811135      6.157659
  H      -0.701536      0.570022      5.117846
  H      -2.305659      0.535169      7.729846
  H      -0.797300      1.434229      7.415956
  H      -5.264826      2.572204      8.521839
  H      -4.286990      1.096005      8.513759
  H      -3.663266      3.826237      7.266815
  H      -2.694337      2.975657      8.498465
  C      -3.985672      3.285985      2.694965
  C      -4.979422      4.454853      2.652458
  C      -6.287891      4.150291      3.348806
  O      -6.948566      3.111758      2.577143
  C      -8.017858      2.528895      3.119093
  N      -8.444918      2.876436      4.319718
  C      -9.534660      2.219720      4.801827
  N     -10.238101      1.274942      4.213974
  C      -9.818632      0.924263      2.956671
  C     -10.520067     -0.057171      2.217947
  C     -10.069919     -0.382835      0.956306
  C      -8.920068      0.261678      0.444458
  N      -8.233309      1.184426      1.104306
  C      -8.681170      1.516796      2.339180
  C      -2.614239     -1.105809      4.018208
  C      -2.057400     -0.535429      2.705184
  C      -2.286955     -1.458576      1.517408
  O      -1.955379     -0.772052      0.281967
  C      -2.848972      0.097124     -0.203623
  N      -4.044152      0.232576      0.344690
  C      -4.890029      1.149927     -0.206698
  N      -4.654676      1.940456     -1.232981
  C      -3.421885      1.803955     -1.817207
  C      -3.070080      2.598921     -2.933689
  C      -1.822768      2.434924     -3.496643
  C      -0.933321      1.483627     -2.943068
  N      -1.221264      0.720700     -1.897520
  C      -2.448599      0.877715     -1.344871
  C      -6.594675      1.199390      6.801787
  C      -6.792717     -0.200074      7.420854
  C      -7.956369     -0.939615      6.789784
  O      -7.587153     -1.144321      5.395211
  C      -8.337266     -1.964033      4.659125
  N      -9.413014     -2.540636      5.155627
  C     -10.086197     -3.396520      4.339598
  N      -9.775334     -3.754452      3.109688
  C      -8.659230     -3.161359      2.585538
  C      -8.226918     -3.480078      1.275958
  C      -7.120689     -2.836181      0.764698
  C      -6.456171     -1.869020      1.550420
  N      -6.823803     -1.560248      2.789139
  C      -7.898261     -2.204589      3.311056
  H      -3.080268      3.562765      2.124950
  H      -4.425098      2.409977      2.204555
  H      -4.542644      5.349949      3.122548
  H      -5.168260      4.710615      1.598380
  H      -6.948620      5.028144      3.392243
  H      -6.133220      3.789091      4.376338
  H      -9.854118      2.524136      5.803660
  H     -11.394656     -0.530321      2.666754
  H     -10.581484     -1.133662      0.352979
  H      -8.549119      0.002015     -0.551606
  H      -1.975289     -1.926177      4.389223
  H      -3.616392     -1.518379      3.837383
  H      -0.985491     -0.304503      2.794431
  H      -2.584348      0.408246      2.500076
  H      -3.331660     -1.797100      1.479653
  H      -1.621073     -2.330392      1.525785
  H      -5.872894      1.234101      0.273701
  H      -3.797186      3.315568     -3.318505
  H      -1.511692      3.024671     -4.359964
  H       0.058935      1.347771     -3.383401
  H      -7.048263      1.221335      5.807274
  H      -7.112935      1.962274      7.409191
  H      -5.878928     -0.794462      7.262793
  H      -6.961117     -0.143701      8.506374
  H      -8.897029     -0.368443      6.820225
  H      -8.130850     -1.916599      7.259542
  H     -10.986102     -3.841930      4.773735
  H      -8.788832     -4.220851      0.705212
  H      -6.756992     -3.049166     -0.241090
  H      -5.598816     -1.317323      1.151391
  N      -5.269800      0.466670      3.996479
  H      -5.926525     -0.234773      3.522813
97
Coordinates from ORCA-job orca E -6477.651958843319
  N      -3.578344      2.901827      4.049592
  Mo     -4.148434      1.291292      5.012337
  N      -5.190223      1.590694      6.656769
  C      -4.554844      1.988127      7.912890
  C      -3.334464      2.837264      7.608916
  N      -2.573661      2.208919      6.503987
  C      -1.810194      3.200829      5.707940
  C      -2.750680      3.898167      4.736513
  C      -1.737969      1.076713      6.962240
  C      -1.478184      0.149980      5.789145
  N      -2.724012     -0.074238      5.059187
  H      -2.153774      4.457759      3.996435
  H      -3.380776      4.639851      5.260338
  H      -1.049061      2.654743      5.135216
  H      -1.294854      3.920220      6.367291
  H      -1.085473     -0.812465      6.160953
  H      -0.701219      0.567205      5.120318
  H      -2.307233      0.536042      7.731245
  H      -0.798387      1.434069      7.417097
  H      -5.266001      2.573851      8.520211
  H      -4.288187      1.097614      8.513238
  H      -3.664256      3.826871      7.264359
  H      -2.695713      2.977817      8.497466
  C      -3.982580      3.283920      2.693607
  C      -4.977077      4.452024      2.649529
  C      -6.285412      4.148279      3.346401
  O      -6.946461      3.108882      2.576146
  C      -8.016329      2.527668      3.118731
  N      -8.443126      2.877185      4.318886
  C      -9.533925      2.222597      4.801558
  N     -10.238813      1.278419      4.214522
  C      -9.819391      0.925462      2.957811
  C     -10.522130     -0.055843      2.220134
  C     -10.071893     -0.384158      0.959244
  C      -8.920706      0.257741      0.447049
  N      -8.232852      1.180414      1.105840
  C      -8.680746      1.515350      2.340022
  C      -2.614162     -1.105554      4.018507
  C      -2.057870     -0.534159      2.705797
  C      -2.285051     -1.457896      1.518027
  O      -1.954740     -0.770981      0.282441
  C      -2.849525      0.097453     -0.202450
  N      -4.044778      0.230976      0.346220
  C      -4.891769      1.147906     -0.204164
  N      -4.657600      1.939403     -1.229975
  C      -3.424793      1.804810     -1.814616
  C      -3.074190      2.600917     -2.930670
  C      -1.826787      2.438805     -3.493980
  C      -0.936040      1.488285     -2.941172
  N      -1.222815      0.724312     -1.896061
  C      -2.450241      0.879418     -1.343112
  C      -6.595107      1.199488      6.800599
  C      -6.792624     -0.200081      7.419679
  C      -7.955948     -0.940077      6.788557
  O      -7.586408     -1.145038      5.394114
  C      -8.337094     -1.963817      4.657618
  N      -9.414076     -2.538783      5.153351
  C     -10.088083     -3.393356      4.336619
  N      -9.776838     -3.751739      3.106915
  C      -8.659208     -3.160660      2.583759
  C      -8.226097     -3.480176      1.274617
  C      -7.118399     -2.838022      0.764345
  C      -6.453319     -1.871590      1.550469
  N      -6.821682     -1.562150      2.788808
  C      -7.897387     -2.205037      3.309861
  H      -3.077004      3.561108      2.124045
  H      -4.420729      2.407156      2.203418
  H      -4.540709      5.348003      3.118367
  H      -5.166090      4.706222      1.595104
  H      -6.945983      5.026307      3.388768
  H      -6.130714      3.788315      4.374370
  H      -9.853019      2.528490      5.803058
  H     -11.397683     -0.526823      2.669327
  H     -10.584319     -1.135084      0.356772
  H      -8.549553     -0.003941     -0.548418
  H      -1.974601     -1.925700      4.388957
  H      -3.616095     -1.518754      3.837770
  H      -0.986438     -0.301203      2.795722
  H      -2.586382      0.408499      2.500221
  H      -3.329055     -1.798587      1.480029
  H      -1.617380     -2.328319      1.526779
  H      -5.874838      1.230344      0.276178
  H      -3.802288      3.316896     -3.314853
  H      -1.516668      3.029479     -4.357018
  H       0.056305      1.353964     -3.381769
  H      -7.048793      1.221292      5.806118
  H      -7.113504      1.962250      7.408029
  H      -5.878510     -0.793990      7.261768
  H      -6.961276     -0.143700      8.505161
  H      -8.896699     -0.369027      6.818776
  H      -8.130353     -1.917047      7.258415
  H     -10.989204     -3.837110      4.769876
  H      -8.788637     -4.220143      0.703428
  H      -6.754127     -3.051635     -0.241100
  H      -5.595158     -1.320731      1.151974
  N      -5.269045      0.466583      3.995391
  H      -5.925266     -0.236097      3.522612
97
Coordinates from ORCA-job orca E -6477.651959993475
  N      -3.576740      2.901663      4.049260
  Mo     -4.148239      1.291717      5.012051
  N      -5.190480      1.590826      6.656126
  C      -4.555476      1.988587      7.912367
  C      -3.335283      2.837981      7.608530
  N      -2.573878      2.209430      6.504109
  C      -1.809809      3.201229      5.708398
  C      -2.749725      3.898373      4.736271
  C      -1.738275      1.077376      6.962878
  C      -1.478216      0.150359      5.790018
  N      -2.723711     -0.073676      5.059440
  H      -2.152634      4.458094      3.996462
  H      -3.380242      4.639911      5.259812
  H      -1.048468      2.654900      5.136192
  H      -1.294805      3.920616      6.367994
  H      -1.086136     -0.812146      6.162333
  H      -0.700691      0.567100      5.121564
  H      -2.307532      0.536870      7.731992
  H      -0.798769      1.434955      7.417713
  H      -5.266936      2.574036      8.519582
  H      -4.288617      1.098091      8.512667
  H      -3.665352      3.827282      7.263371
  H      -2.696879      2.979191      8.497223
  C      -3.981657      3.283662      2.693395
  C      -4.977489      4.450667      2.649577
  C      -6.285191      4.146358      3.347382
  O      -6.946327      3.106614      2.577736
  C      -8.017247      2.527085      3.120129
  N      -8.444195      2.878187      4.319784
  C      -9.536096      2.225418      4.802476
  N     -10.241880      1.281658      4.215885
  C      -9.822082      0.926857      2.959809
  C     -10.525601     -0.054368      2.222755
  C     -10.075037     -0.384581      0.962510
  C      -8.922859      0.255493      0.450240
  N      -8.234268      1.178055      1.108423
  C      -8.682391      1.514764      2.342059
  C      -2.613259     -1.104811      4.018585
  C      -2.056998     -0.532863      2.706104
  C      -2.282488     -1.457493      1.518731
  O      -1.952924     -0.771192      0.282605
  C      -2.848255      0.096850     -0.202064
  N      -4.043290      0.230005      0.347269
  C      -4.890904      1.146397     -0.202950
  N      -4.657668      1.937792     -1.229070
  C      -3.425126      1.803530     -1.814379
  C      -3.075444      2.599413     -2.930878
  C      -1.828286      2.437583     -3.494823
  C      -0.936845      1.487619     -2.942187
  N      -1.222730      0.723861     -1.896673
  C      -2.449932      0.878642     -1.343129
  C      -6.595102      1.198534      6.799920
  C      -6.791591     -0.201384      7.418559
  C      -7.954717     -0.941720      6.787515
  O      -7.585259     -1.146154      5.393029
  C      -8.336777     -1.963354      4.655676
  N      -9.414920     -2.536989      5.150454
  C     -10.089863     -3.389727      4.332523
  N      -9.778369     -3.747806      3.102787
  C      -8.659224     -3.158505      2.580874
  C      -8.225323     -3.478137      1.272003
  C      -7.116005     -2.837663      0.763153
  C      -6.450148     -1.872598      1.550291
  N      -6.819248     -1.563120      2.788390
  C      -7.896439     -2.204560      3.308108
  H      -3.076526      3.562437      2.123899
  H      -4.418534      2.406403      2.202980
  H      -4.541495      5.347291      3.117515
  H      -5.167568      4.704048      1.595141
  H      -6.946034      5.024157      3.390265
  H      -6.129639      3.786526      4.375298
  H      -9.855356      2.532642      5.803513
  H     -11.401983     -0.523770      2.671964
  H     -10.587945     -1.135603      0.360568
  H      -8.551426     -0.007531     -0.544761
  H      -1.973637     -1.924936      4.388952
  H      -3.615102     -1.518149      3.837554
  H      -0.985900     -0.298555      2.796572
  H      -2.586612      0.409070      2.500192
  H      -3.326033     -1.799596      1.480635
  H      -1.613535     -2.326908      1.528524
  H      -5.873701      1.228686      0.277983
  H      -3.804046      3.314984     -3.314867
  H      -1.518905      3.028093     -4.358245
  H       0.055318      1.353598     -3.383273
  H      -7.049019      1.220495      5.805549
  H      -7.113915      1.960669      7.407786
  H      -5.877122     -0.794667      7.260354
  H      -6.960074     -0.145383      8.504091
  H      -8.895665     -0.371015      6.818266
  H      -8.128674     -1.918917      7.257115
  H     -10.992088     -3.832229      4.764731
  H      -8.788545     -4.216868      0.699879
  H      -6.751095     -3.051504     -0.242011
  H      -5.590853     -1.322838      1.152710
  N      -5.268162      0.466649      3.994489
  H      -5.923609     -0.237305      3.522241
97
Coordinates from ORCA-job orca E -6477.651961976962
  N      -3.575870      2.901458      4.048785
  Mo     -4.148563      1.292028      5.011768
  N      -5.190831      1.591316      6.655727
  C      -4.555848      1.989069      7.912002
  C      -3.335505      2.838206      7.608187
  N      -2.574050      2.209386      6.503947
  C      -1.809473      3.200972      5.708374
  C      -2.748954      3.898165      4.735900
  C      -1.738759      1.077148      6.962864
  C      -1.478847      0.150089      5.789991
  N      -2.724299     -0.073656      5.059222
  H      -2.151730      4.457876      3.996216
  H      -3.379526      4.639748      5.259312
  H      -1.048150      2.654314      5.136466
  H      -1.294475      3.920247      6.368076
  H      -1.087033     -0.812516      6.162267
  H      -0.701182      0.566740      5.121669
  H      -2.308134      0.536781      7.731994
  H      -0.799179      1.434575      7.417676
  H      -5.267282      2.574578      8.519182
  H      -4.289111      1.098510      8.512273
  H      -3.665362      3.827501      7.262801
  H      -2.697203      2.979503      8.496945
  C      -3.981363      3.283809      2.693165
  C      -4.978047      4.450172      2.649976
  C      -6.285220      4.145140      3.348487
  O      -6.946227      3.105163      2.579156
  C      -8.017917      2.526736      3.121327
  N      -8.445357      2.879252      4.320399
  C      -9.538091      2.227818      4.802979
  N     -10.244103      1.283964      4.216857
  C      -9.823762      0.927626      2.961397
  C     -10.527524     -0.053819      2.224859
  C     -10.076494     -0.385438      0.965159
  C      -8.923664      0.253483      0.452911
  N      -8.234775      1.176169      1.110622
  C      -8.683315      1.514201      2.343744
  C      -2.613672     -1.104634      4.018216
  C      -2.056823     -0.532342      2.706083
  C      -2.281282     -1.457189      1.518701
  O      -1.951752     -0.771031      0.282484
  C      -2.847263      0.096780     -0.202289
  N      -4.042322      0.229741      0.347086
  C      -4.890221      1.145762     -0.203244
  N      -4.657298      1.937096     -1.229502
  C      -3.424693      1.803107     -1.814795
  C      -3.075244      2.598948     -2.931382
  C      -1.828047      2.437387     -3.495320
  C      -0.936341      1.487718     -2.942600
  N      -1.222004      0.724003     -1.897001
  C      -2.449244      0.878528     -1.343446
  C      -6.595326      1.198527      6.799633
  C      -6.791366     -0.201514      7.418128
  C      -7.954221     -0.942162      6.786960
  O      -7.584465     -1.146620      5.392587
  C      -8.336225     -1.963221      4.654843
  N      -9.414982     -2.536140      5.149130
  C     -10.090286     -3.388145      4.330677
  N      -9.778545     -3.746233      3.101022
  C      -8.658717     -3.157738      2.579663
  C      -8.224437     -3.477464      1.270941
  C      -7.114509     -2.837644      0.762658
  C      -6.448371     -1.873086      1.550183
  N      -6.817766     -1.563628      2.788190
  C      -7.895575     -2.204487      3.307379
  H      -3.076596      3.563766      2.123666
  H      -4.417603      2.406392      2.202476
  H      -4.542180      5.347095      3.117414
  H      -5.169019      4.703213      1.595614
  H      -6.946412      5.022639      3.392134
  H      -6.128847      3.785193      4.376267
  H      -9.857829      2.536322      5.803470
  H     -11.404481     -0.522250      2.673973
  H     -10.589532     -1.136701      0.363637
  H      -8.551899     -0.010612     -0.541665
  H      -1.974490     -1.925050      4.388677
  H      -3.615581     -1.517568      3.836563
  H      -0.985876     -0.297586      2.797142
  H      -2.586792      0.409372      2.500164
  H      -3.324572     -1.800004      1.480258
  H      -1.611648     -2.326076      1.529119
  H      -5.873039      1.227757      0.277709
  H      -3.804027      3.314294     -3.315434
  H      -1.518815      3.027901     -4.358815
  H       0.055851      1.353939     -3.383700
  H      -7.049344      1.220620      5.805313
  H      -7.114353      1.960343      7.407733
  H      -5.876676     -0.794497      7.260066
  H      -6.959934     -0.145586      8.503646
  H      -8.895322     -0.371699      6.817719
  H      -8.128000     -1.919386      7.256627
  H     -10.993054     -3.830063      4.762360
  H      -8.787890     -4.215694      0.698412
  H      -6.749320     -3.051609     -0.242375
  H      -5.588775     -1.323576      1.152861
  N      -5.268509      0.467163      3.993983
  H      -5.923039     -0.237928      3.521857
97
Coordinates from ORCA-job orca E -6477.651962438652
  N      -3.575456      2.901225      4.048154
  Mo     -4.148885      1.292093      5.011334
  N      -5.191289      1.591399      6.655179
  C      -4.556452      1.989405      7.911460
  C      -3.336006      2.838372      7.607644
  N      -2.574408      2.209343      6.503632
  C      -1.809453      3.200770      5.708173
  C      -2.748509      3.897900      4.735286
  C      -1.739389      1.076969      6.962757
  C      -1.479387      0.149918      5.789900
  N      -2.724714     -0.073722      5.058860
  H      -2.151075      4.457368      3.995592
  H      -3.379034      4.639758      5.258371
  H      -1.048018      2.653884      5.136631
  H      -1.294574      3.920028      6.367971
  H      -1.087612     -0.812726      6.162066
  H      -0.701669      0.566717      5.121736
  H      -2.308980      0.536692      7.731797
  H      -0.799828      1.434286      7.417704
  H      -5.267956      2.575072      8.518404
  H      -4.289839      1.098954      8.511956
  H      -3.665697      3.827637      7.261993
  H      -2.697871      2.979840      8.496501
  C      -3.981436      3.283921      2.692764
  C      -4.978723      4.449871      2.650095
  C      -6.285346      4.144391      3.349469
  O      -6.946348      3.103993      2.580810
  C      -8.018903      2.527061      3.122997
  N      -8.446795      2.881586      4.321315
  C      -9.540297      2.231691      4.804187
  N     -10.246514      1.287379      4.219060
  C      -9.825684      0.928890      2.964389
  C     -10.529756     -0.053096      2.228878
  C     -10.078306     -0.386742      0.969857
  C      -8.924783      0.250668      0.457310
  N      -8.235533      1.173796      1.114060
  C      -8.684487      1.513834      2.346484
  C      -2.613809     -1.104662      4.017857
  C      -2.056139     -0.532249      2.706054
  C      -2.279725     -1.457138      1.518550
  O      -1.950184     -0.770825      0.282425
  C      -2.845983      0.096561     -0.202541
  N      -4.041152      0.229103      0.346704
  C      -4.889464      1.144618     -0.203771
  N      -4.656867      1.935969     -1.230105
  C      -3.424115      1.802485     -1.815240
  C      -3.074926      2.598410     -2.931841
  C      -1.827611      2.437374     -3.495658
  C      -0.935530      1.488115     -2.942827
  N      -1.220946      0.724343     -1.897209
  C      -2.448301      0.878380     -1.343734
  C      -6.595687      1.198202      6.799079
  C      -6.791478     -0.201856      7.417596
  C      -7.953847     -0.942891      6.785968
  O      -7.583178     -1.147704      5.391912
  C      -8.335487     -1.963084      4.653381
  N      -9.415308     -2.534780      5.146771
  C     -10.091059     -3.385796      4.327605
  N      -9.778823     -3.744017      3.098136
  C      -8.657936     -3.156735      2.577675
  C      -8.223120     -3.476638      1.269185
  C      -7.112245     -2.837817      0.761737
  C      -6.445659     -1.874072      1.549874
  N      -6.815477     -1.564628      2.787749
  C      -7.894253     -2.204524      3.306147
  H      -3.076961      3.564730      2.123226
  H      -4.417335      2.406437      2.201906
  H      -4.542799      5.347098      3.116845
  H      -5.170593      4.702423      1.595771
  H      -6.946843      5.021619      3.393767
  H      -6.128051      3.784603      4.377191
  H      -9.860557      2.542079      5.803927
  H     -11.407304     -0.520291      2.678127
  H     -10.591549     -1.138505      0.369134
  H      -8.552760     -0.015106     -0.536706
  H      -1.975113     -1.925298      4.388650
  H      -3.615733     -1.517229      3.835446
  H      -0.985294     -0.297307      2.797710
  H      -2.586229      0.409388      2.500126
  H      -3.322768     -1.800627      1.479741
  H      -1.609472     -2.325551      1.529330
  H      -5.872338      1.226103      0.277142
  H      -3.803976      3.313418     -3.316003
  H      -1.518537      3.027992     -4.359151
  H       0.056748      1.354746     -3.383867
  H      -7.049603      1.220261      5.804710
  H      -7.115037      1.959816      7.407168
  H      -5.876551     -0.794608      7.260020
  H      -6.960439     -0.145865      8.503042
  H      -8.895094     -0.372643      6.816158
  H      -8.127677     -1.920017      7.255866
  H     -10.994757     -3.826639      4.758462
  H      -8.786933     -4.214136      0.696079
  H      -6.746623     -3.051971     -0.243095
  H      -5.585516     -1.325036      1.153065
  N      -5.268826      0.467367      3.993379
  H      -5.921985     -0.239070      3.521122
97
Coordinates from ORCA-job orca E -6477.651963768397
  N      -3.575144      2.900561      4.047292
  Mo     -4.148583      1.291565      5.010874
  N      -5.191462      1.590958      6.654419
  C      -4.557018      1.989547      7.910717
  C      -3.336633      2.838626      7.606925
  N      -2.574612      2.209485      6.503286
  C      -1.809616      3.200881      5.707809
  C      -2.748405      3.897497      4.734320
  C      -1.739598      1.077277      6.962859
  C      -1.478995      0.150205      5.790177
  N      -2.724037     -0.073900      5.058775
  H      -2.150775      4.456610      3.994503
  H      -3.379054      4.639684      5.256798
  H      -1.047777      2.654011      5.136789
  H      -1.295186      3.920447      6.367616
  H      -1.086850     -0.812273      6.162343
  H      -0.701351      0.567435      5.122185
  H      -2.309438      0.537005      7.731724
  H      -0.800258      1.434774      7.418128
  H      -5.268789      2.575360      8.517207
  H      -4.290412      1.099413      8.511683
  H      -3.666367      3.827753      7.260899
  H      -2.698803      2.980493      8.495947
  C      -3.981365      3.283115      2.691950
  C      -4.979315      4.448565      2.649223
  C      -6.285253      4.142896      3.349793
  O      -6.946279      3.101506      2.582564
  C      -8.019876      2.526727      3.125114
  N      -8.448288      2.884333      4.322326
  C      -9.543076      2.236999      4.805684
  N     -10.250022      1.292356      4.221966
  C      -9.828651      0.930627      2.968420
  C     -10.533678     -0.051715      2.234324
  C     -10.081736     -0.388533      0.976310
  C      -8.926791      0.246009      0.463454
  N      -8.236614      1.169436      1.118849
  C      -8.686080      1.512678      2.350207
  C      -2.612412     -1.104895      4.017946
  C      -2.053944     -0.532410      2.706449
  C      -2.276535     -1.457211      1.518682
  O      -1.947514     -0.770158      0.282834
  C      -2.844238      0.096220     -0.202159
  N      -4.039605      0.227398      0.346958
  C      -4.889010      1.141907     -0.203481
  N      -4.657261      1.933623     -1.229734
  C      -3.424294      1.801588     -1.814770
  C      -3.075964      2.598013     -2.931283
  C      -1.828452      2.438453     -3.495063
  C      -0.935319      1.490130     -2.942304
  N      -1.219917      0.725953     -1.896770
  C      -2.447462      0.878568     -1.343294
  C      -6.595856      1.197628      6.798002
  C      -6.791807     -0.202319      7.416723
  C      -7.953477     -0.943732      6.784210
  O      -7.581095     -1.149474      5.390751
  C      -8.334654     -1.962492      4.650877
  N      -9.416672     -2.531443      5.142620
  C     -10.093647     -3.380349      4.322242
  N      -9.780641     -3.739103      3.093140
  C      -8.657626     -3.154469      2.574272
  C      -8.222067     -3.474944      1.266186
  C      -7.109224     -2.838411      0.760149
  C      -6.441434     -1.876357      1.549316
  N      -6.811835     -1.566672      2.786949
  C      -7.892544     -2.204375      3.304021
  H      -3.077076      3.564496      2.122404
  H      -4.416885      2.405406      2.201167
  H      -4.543416      5.346391      3.114811
  H      -5.172126      4.700066      1.594813
  H      -6.947165      5.019793      3.394306
  H      -6.126819      3.783937      4.377656
  H      -9.863809      2.550043      5.804437
  H     -11.412360     -0.516621      2.683727
  H     -10.595683     -1.140696      0.376698
  H      -8.554450     -0.022485     -0.529695
  H      -1.973897     -1.925430      4.389273
  H      -3.614155     -1.517543      3.834736
  H      -0.983219     -0.297186      2.798704
  H      -2.584201      0.409121      2.500429
  H      -3.319180     -1.801828      1.479652
  H      -1.605346     -2.324904      1.529319
  H      -5.871960      1.222175      0.277480
  H      -3.805797      3.312227     -3.315427
  H      -1.519982      3.029512     -4.358474
  H       0.057113      1.357904     -3.383353
  H      -7.049396      1.219486      5.803451
  H      -7.115582      1.959267      7.405743
  H      -5.876663     -0.794977      7.260057
  H      -6.961602     -0.146090      8.502018
  H      -8.894779     -0.373521      6.813025
  H      -8.127813     -1.920568      7.254566
  H     -10.999082     -3.818926      4.751769
  H      -8.786898     -4.210931      0.692148
  H      -6.742986     -3.053041     -0.244357
  H      -5.580040     -1.328585      1.153478
  N      -5.268200      0.466546      3.992807
  H      -5.919681     -0.241363      3.520243
97
Coordinates from ORCA-job orca E -6477.651964213079
  N      -3.574987      2.899466      4.046304
  Mo     -4.147496      1.290383      5.010442
  N      -5.191349      1.589908      6.653399
  C      -4.557627      1.989377      7.909775
  C      -3.337547      2.839005      7.606129
  N      -2.574696      2.209937      6.503035
  C      -1.810120      3.201515      5.707409
  C      -2.748910      3.897080      4.733152
  C      -1.739265      1.078335      6.963332
  C      -1.477401      0.151199      5.791019
  N      -2.721953     -0.074080      5.059138
  H      -2.151168      4.455907      3.993178
  H      -3.380023      4.639453      5.254825
  H      -1.047539      2.655012      5.137027
  H      -1.296548      3.921783      6.367123
  H      -1.084469     -0.810866      6.163425
  H      -0.699914      0.569096      5.123238
  H      -2.309314      0.537920      7.731942
  H      -0.800414      1.436447      7.419128
  H      -5.269936      2.575181      8.515647
  H      -4.290816      1.099732      8.511366
  H      -3.667655      3.827845      7.259622
  H      -2.700198      2.981535      8.495395
  C      -3.981128      3.281240      2.690759
  C      -4.979724      4.446143      2.647183
  C      -6.284963      4.140844      3.349182
  O      -6.946196      3.097923      2.584200
  C      -8.021035      2.526092      3.127493
  N      -8.449608      2.887514      4.323492
  C      -9.545979      2.243543      4.807759
  N     -10.254432      1.298913      4.225823
  C      -9.832742      0.933047      2.973594
  C     -10.539481     -0.049430      2.241367
  C     -10.087177     -0.390529      0.984621
  C      -8.930170      0.239823      0.471287
  N      -8.238434      1.163397      1.124865
  C      -8.688317      1.511020      2.354858
  C      -2.609063     -1.105231      4.018663
  C      -2.049982     -0.532727      2.707404
  C      -2.271517     -1.457435      1.519340
  O      -1.943738     -0.769225      0.283801
  C      -2.842057      0.095603     -0.200937
  N      -4.037560      0.224625      0.348342
  C      -4.888697      1.137741     -0.201745
  N      -4.658473      1.930048     -1.227877
  C      -3.425378      1.800242     -1.813143
  C      -3.078653      2.597451     -2.929610
  C      -1.830996      2.440138     -3.493682
  C      -0.936112      1.493255     -2.941261
  N      -1.219179      0.728438     -1.895791
  C      -2.446861      0.878854     -1.342013
  C      -6.595809      1.196590      6.796295
  C      -6.792179     -0.203225      7.415227
  C      -7.952991     -0.944984      6.781496
  O      -7.578307     -1.151966      5.388818
  C      -8.333956     -1.961234      4.646941
  N      -9.419206     -2.526060      5.136299
  C     -10.098134     -3.371694      4.314149
  N      -9.784169     -3.731178      3.085505
  C      -8.657883     -3.150712      2.569041
  C      -8.221198     -3.472239      1.261601
  C      -7.105196     -2.839460      0.757735
  C      -6.435493     -1.880009      1.548410
  N      -6.806852     -1.569679      2.785594
  C      -7.890560     -2.203856      3.300651
  H      -3.076868      3.562779      2.121251
  H      -4.416194      2.403108      2.200349
  H      -4.543939      5.344871      3.111138
  H      -5.173367      4.695990      1.592528
  H      -6.947253      5.017471      3.393159
  H      -6.125391      3.783517      4.377451
  H      -9.866840      2.559774      5.805457
  H     -11.419738     -0.511012      2.691089
  H     -10.602401     -1.142999      0.386483
  H      -8.557566     -0.032353     -0.520753
  H      -1.970299     -1.925271      4.390669
  H      -3.610395     -1.518545      3.834759
  H      -0.979405     -0.297068      2.800201
  H      -2.580486      0.408619      2.501104
  H      -3.313632     -1.803626      1.480384
  H      -1.599085     -2.324167      1.529335
  H      -5.871681      1.216170      0.279445
  H      -3.809803      3.310450     -3.313512
  H      -1.523719      3.031852     -4.357057
  H       0.056442      1.362775     -3.382565
  H      -7.048782      1.218154      5.801469
  H      -7.115953      1.958387      7.403464
  H      -5.876804     -0.795814      7.259670
  H      -6.963136     -0.146752      8.500320
  H      -8.894274     -0.374680      6.808378
  H      -8.128152     -1.921437      7.252371
  H     -11.006296     -3.806563      4.741676
  H      -8.787694     -4.205905      0.686231
  H      -6.738009     -3.054945     -0.246244
  H      -5.571990     -1.334461      1.154147
  N      -5.266249      0.464460      3.992239
  H      -5.915934     -0.244807      3.519116
97
Coordinates from ORCA-job orca E -6477.651965267970
  N      -3.574800      2.898000      4.045373
  Mo     -4.145757      1.288788      5.010216
  N      -5.190866      1.588699      6.652360
  C      -4.557999      1.989082      7.908864
  C      -3.338372      2.839517      7.605449
  N      -2.574492      2.210613      6.502967
  C      -1.810710      3.202504      5.707013
  C      -2.749822      3.896659      4.732003
  C      -1.738280      1.079972      6.964147
  C      -1.474840      0.152673      5.792351
  N      -2.718835     -0.074268      5.060023
  H      -2.152162      4.455471      3.991924
  H      -3.381733      4.638881      5.252936
  H      -1.047267      2.656585      5.137229
  H      -1.298172      3.923745      6.366484
  H      -1.080917     -0.808801      6.165259
  H      -0.697550      0.571231      5.124744
  H      -2.308393      0.539324      7.732549
  H      -0.800057      1.439045      7.420480
  H      -5.270959      2.574702      8.514155
  H      -4.290818      1.099936      8.511022
  H      -3.669068      3.827977      7.258430
  H      -2.701557      2.982821      8.494972
  C      -3.980614      3.278392      2.689396
  C      -4.979866      4.442652      2.644313
  C      -6.284481      4.138100      3.347737
  O      -6.945987      3.093320      2.585431
  C      -8.021993      2.524578      3.129701
  N      -8.450529      2.889990      4.324494
  C      -9.548764      2.249858      4.809670
  N     -10.259292      1.305738      4.229439
  C      -9.837462      0.935553      2.978526
  C     -10.546470     -0.046613      2.248105
  C     -10.093963     -0.392278      0.992680
  C      -8.934476      0.233194      0.478955
  N      -8.240711      1.156507      1.130759
  C      -8.690855      1.508801      2.359350
  C      -2.604314     -1.105547      4.019906
  C      -2.044961     -0.532874      2.708854
  C      -2.265332     -1.457559      1.520521
  O      -1.939379     -0.768043      0.285212
  C      -2.839735      0.094956     -0.198978
  N      -4.035307      0.221271      0.350729
  C      -4.888610      1.132719     -0.198814
  N      -4.660378      1.925822     -1.224751
  C      -3.427250      1.798761     -1.810539
  C      -3.082654      2.596940     -2.926988
  C      -1.834916      2.442349     -3.491625
  C      -0.937821      1.497222     -2.939772
  N      -1.218853      0.731597     -1.894344
  C      -2.446606      0.879321     -1.340028
  C      -6.595425      1.195456      6.794372
  C      -6.792312     -0.204303      7.413343
  C      -7.952328     -0.946276      6.778376
  O      -7.575362     -1.154530      5.386459
  C      -8.333517     -1.959466      4.642408
  N      -9.422450     -2.519426      5.129158
  C     -10.103910     -3.361005      4.304963
  N      -9.788993     -3.721440      3.076826
  C      -8.658891     -3.146015      2.563068
  C      -8.220967     -3.468954      1.256393
  C      -7.101197     -2.840823      0.754997
  C      -6.429146     -1.884404      1.547302
  N      -6.801584     -1.573069      2.783919
  C      -7.888815     -2.202955      3.296703
  H      -3.076277      3.559763      2.119923
  H      -4.415090      2.399619      2.199635
  H      -4.544371      5.342473      3.106457
  H      -5.174128      4.690518      1.589304
  H      -6.947111      5.014522      3.390455
  H      -6.123973      3.782932      4.376605
  H      -9.869405      2.569179      5.806452
  H     -11.428590     -0.504289      2.698118
  H     -10.610882     -1.144745      0.395988
  H      -8.561674     -0.042837     -0.511940
  H      -1.964893     -1.924820      4.392497
  H      -3.605080     -1.519999      3.835525
  H      -0.974580     -0.296513      2.802141
  H      -2.575902      0.408149      2.502140
  H      -3.306822     -1.805652      1.481896
  H      -1.591423     -2.323143      1.529602
  H      -5.871561      1.209020      0.282795
  H      -3.815471      3.308469     -3.310439
  H      -1.529252      3.034864     -4.355015
  H       0.054815      1.368889     -3.381519
  H      -7.047834      1.216814      5.799271
  H      -7.115909      1.957431      7.401006
  H      -5.876714     -0.796803      7.258781
  H      -6.964473     -0.147720      8.498237
  H      -8.893519     -0.375762      6.803309
  H      -8.128426     -1.922365      7.249690
  H     -11.015062     -3.791655      4.730364
  H      -8.789540     -4.199886      0.679587
  H      -6.732957     -3.057463     -0.248345
  H      -5.563061     -1.341695      1.154846
  N      -5.263275      0.461495      3.991917
  H      -5.911482     -0.248714      3.518081
97
Coordinates from ORCA-job orca E -6477.651965954535
  N      -3.574732      2.896826      4.044932
  Mo     -4.144182      1.287497      5.010324
  N      -5.190244      1.587824      6.651810
  C      -4.557966      1.988727      7.908439
  C      -3.338766      2.839902      7.605230
  N      -2.574118      2.211237      6.503116
  C      -1.811191      3.203475      5.706801
  C      -2.750853      3.896462      4.731424
  C      -1.737045      1.081502      6.964892
  C      -1.472417      0.154049      5.793494
  N      -2.716040     -0.074311      5.060963
  H      -2.153524      4.455642      3.991352
  H      -3.383582      4.638177      5.252089
  H      -1.047175      2.658091      5.137274
  H      -1.299387      3.925520      6.365978
  H      -1.077707     -0.806922      6.166899
  H      -0.695305      0.573026      5.125948
  H      -2.306986      0.540593      7.733241
  H      -0.799305      1.441498      7.421493
  H      -5.271408      2.574017      8.513483
  H      -4.290365      1.099848      8.510803
  H      -3.670024      3.828064      7.257920
  H      -2.702290      2.983748      8.494902
  C      -3.980294      3.275956      2.688565
  C      -4.980025      4.439699      2.642185
  C      -6.284318      4.135831      3.346468
  O      -6.946053      3.089722      2.586062
  C      -8.022880      2.523169      3.130986
  N      -8.451185      2.891094      4.325094
  C      -9.550717      2.253611      4.810873
  N     -10.262979      1.310214      4.231615
  C      -9.841175      0.937201      2.981520
  C     -10.551966     -0.044477      2.252191
  C     -10.099414     -0.393225      0.997648
  C      -8.938080      0.228709      0.483751
  N      -8.242733      1.151593      1.134476
  C      -8.692975      1.507048      2.362137
  C      -2.600238     -1.105617      4.021027
  C      -2.040984     -0.532682      2.710089
  C      -2.260529     -1.457500      1.521681
  O      -1.936128     -0.767260      0.286348
  C      -2.838012      0.094441     -0.197336
  N      -4.033508      0.218895      0.352940
  C      -4.888388      1.129164     -0.196145
  N      -4.661772      1.922712     -1.222071
  C      -3.428734      1.797555     -1.808455
  C      -3.085831      2.596311     -2.925018
  C      -1.838127      2.443582     -3.490247
  C      -0.939382      1.499760     -2.938852
  N      -1.218799      0.733652     -1.893339
  C      -2.446504      0.879522     -1.338470
  C      -6.594865      1.194568      6.793170
  C      -6.792068     -0.205300      7.411859
  C      -7.951677     -0.947221      6.776101
  O      -7.573395     -1.156127      5.384595
  C      -8.333488     -1.957787      4.638985
  N      -9.425031     -2.514221      5.123933
  C     -10.108416     -3.352759      4.298253
  N      -9.793004     -3.713738      3.070382
  C      -8.660079     -3.142138      2.558597
  C      -8.221240     -3.466198      1.252500
  C      -7.098594     -2.841693      0.752966
  C      -6.424718     -1.887576      1.546459
  N      -6.797989     -1.575348      2.782610
  C      -7.887881     -2.201943      3.293688
  H      -3.075900      3.557111      2.119064
  H      -4.414249      2.396605      2.199399
  H      -4.544856      5.340319      3.103125
  H      -5.174560      4.686173      1.586904
  H      -6.947120      5.012180      3.387900
  H      -6.123404      3.782321      4.375829
  H      -9.871035      2.574855      5.807139
  H     -11.435460     -0.499306      2.702374
  H     -10.617630     -1.145520      0.401865
  H      -8.565122     -0.049882     -0.506367
  H      -1.960151     -1.924264      4.393870
  H      -3.600566     -1.521060      3.836501
  H      -0.970775     -0.295640      2.803652
  H      -2.572389      0.408008      2.503031
  H      -3.301566     -1.807011      1.483477
  H      -1.585507     -2.322212      1.530148
  H      -5.871291      1.203958      0.285808
  H      -3.819895      3.306765     -3.308080
  H      -1.533767      3.036576     -4.353761
  H       0.053243      1.372917     -3.381051
  H      -7.046996      1.216016      5.797933
  H      -7.115491      1.956549      7.399659
  H      -5.876326     -0.797680      7.257728
  H      -6.964953     -0.148886      8.496646
  H      -8.892748     -0.376489      6.799976
  H      -8.128409     -1.923156      7.247524
  H     -11.021904     -3.780054      4.722015
  H      -8.791435     -4.195053      0.674660
  H      -6.729564     -3.059292     -0.249879
  H      -5.556599     -1.347175      1.155363
  N      -5.260597      0.458947      3.991980
  H      -5.908021     -0.251555      3.517479
97
Coordinates from ORCA-job orca E -6477.651965832271
  N      -3.574775      2.896322      4.044916
  Mo     -4.143597      1.287041      5.010569
  N      -5.189961      1.587750      6.651777
  C      -4.557804      1.988686      7.908458
  C      -3.338728      2.840074      7.605323
  N      -2.573882      2.211475      6.503280
  C      -1.811361      3.203824      5.706714
  C      -2.751400      3.896389      4.731366
  C      -1.736410      1.082126      6.965234
  C      -1.471465      0.154542      5.794002
  N      -2.715006     -0.074331      5.061478
  H      -2.154367      4.455946      3.991351
  H      -3.384517      4.637674      5.252166
  H      -1.047285      2.658589      5.137127
  H      -1.299679      3.926162      6.365669
  H      -1.076551     -0.806241      6.167682
  H      -0.694397      0.573519      5.126425
  H      -2.306168      0.541132      7.733662
  H      -0.798807      1.442519      7.421806
  H      -5.271350      2.573805      8.513543
  H      -4.290039      1.099807      8.510757
  H      -3.670153      3.828153      7.257962
  H      -2.702308      2.984029      8.495012
  C      -3.980218      3.274845      2.688353
  C      -4.980080      4.438397      2.641386
  C      -6.284337      4.134889      3.345887
  O      -6.946136      3.088230      2.586220
  C      -8.023210      2.522415      3.131411
  N      -8.451419      2.891217      4.325292
  C      -9.551488      2.254765      4.811222
  N     -10.264476      1.311761      4.232242
  C      -9.842690      0.937750      2.982425
  C     -10.554215     -0.043641      2.253415
  C     -10.101670     -0.393479      0.999189
  C      -8.939589      0.227096      0.485294
  N      -8.243590      1.149703      1.135703
  C      -8.693852      1.506277      2.363039
  C      -2.598723     -1.105539      4.021479
  C      -2.039588     -0.532342      2.710633
  C      -2.258687     -1.457297      1.522246
  O      -1.934909     -0.766939      0.286804
  C      -2.837343      0.094324     -0.196680
  N      -4.032786      0.218143      0.353868
  C      -4.888250      1.127924     -0.195130
  N      -4.662248      1.921598     -1.221086
  C      -3.429259      1.797099     -1.807726
  C      -3.086988      2.595990     -2.924380
  C      -1.839313      2.443875     -3.489847
  C      -0.939971      1.500552     -2.938590
  N      -1.218783      0.734326     -1.892993
  C      -2.446451      0.879575     -1.337910
  C      -6.594572      1.194364      6.792950
  C      -6.791757     -0.205710      7.411211
  C      -7.951250     -0.947546      6.775175
  O      -7.572666     -1.156525      5.383735
  C      -8.333472     -1.957027      4.637618
  N      -9.425924     -2.512183      5.121999
  C     -10.110120     -3.349523      4.295786
  N      -9.794552     -3.710796      3.068031
  C      -8.660613     -3.140634      2.556904
  C      -8.221446     -3.465201      1.251036
  C      -7.097755     -2.842088      0.752131
  C      -6.423199     -1.888749      1.545967
  N      -6.796760     -1.576081      2.781926
  C      -7.887618     -2.201438      3.292435
  H      -3.075801      3.555826      2.118788
  H      -4.413962      2.395217      2.199510
  H      -4.545072      5.339291      3.101966
  H      -5.174621      4.684415      1.586002
  H      -6.947165      5.011256      3.386533
  H      -6.123457      3.782111      4.375491
  H      -9.871609      2.576604      5.807360
  H     -11.438264     -0.497345      2.703638
  H     -10.620409     -1.145633      0.403685
  H      -8.566550     -0.052336     -0.504555
  H      -1.958362     -1.924001      4.394269
  H      -3.598904     -1.521342      3.836949
  H      -0.969479     -0.294904      2.804365
  H      -2.571279      0.408150      2.503430
  H      -3.299532     -1.807407      1.484212
  H      -1.583176     -2.321623      1.530609
  H      -5.871105      1.202289      0.286996
  H      -3.821504      3.306047     -3.307311
  H      -1.535447      3.036994     -4.353454
  H       0.052643      1.374221     -3.380961
  H      -7.046741      1.216101      5.797727
  H      -7.115182      1.956173      7.399664
  H      -5.875909     -0.797920      7.257069
  H      -6.964852     -0.149602      8.495982
  H      -8.892284     -0.376753      6.798878
  H      -8.128138     -1.923505      7.246508
  H     -11.024326     -3.775756      4.719060
  H      -8.792268     -4.193329      0.672897
  H      -6.728445     -3.060132     -0.250514
  H      -5.554345     -1.349232      1.155299
  N      -5.259581      0.457970      3.992264
  H      -5.906715     -0.252460      3.517235
