40
M06/def2-TZVPP for Complex Ni(CO)3(2)
Ni	-4.303796 1.473170 -0.301795
C	-2.762883 2.407344 -0.566627
C	-3.749633 0.238457 1.249674
C	-4.644441 0.250843 -1.608599
C	-5.713929 2.577895 -0.034254
O	-6.600075 3.283946 0.110488
O	-1.777954 2.968238 -0.690269
O	-4.847147 -0.553357 -2.391003
N	-4.174661 -0.045155 2.555230
C	-2.680630 -0.602117 1.097735
N	-2.472981 -1.349013 2.244387
C	-3.404173 -0.982331 3.114459
C	-5.328925 0.599930 3.242030
C	-6.583995 0.298894 2.440358
C	-5.051226 2.091221 3.332982
C	-5.491576 0.039940 4.644418
H	-3.512983 -1.382996 4.104447
C	-1.407705 -2.360481 2.432913
C	-0.062274 -1.670902 2.270205
C	-1.593106 -3.445281 1.383744
C	-1.507069 -2.967601 3.818915
H	-2.042880 -0.724719 0.238094
H	-5.703146 -1.031142 4.639051
H	-6.342208 0.536133 5.111784
H	-4.617764 0.233476 5.269792
H	-4.835681 2.509955 2.352277
H	-4.192396 2.279409 3.980835
H	-5.918793 2.602764 3.752231
H	-6.472683 0.614192 1.404917
H	-7.435684 0.821443 2.878911
H	-6.793856 -0.772676 2.450687
H	-2.461027 -3.475063 3.971456
H	-1.371456 -2.218243 4.600552
H	-0.717105 -3.709857 3.933103
H	0.047278 -1.232092 1.279043
H	0.740332 -2.396418 2.409012
H	0.056968 -0.877732 3.009707
H	-1.512833 -3.044608 0.373680
H	-2.570808 -3.918702 1.486545
H	-0.824209 -4.209256 1.506185

24
M06/def2-TZVPP for Complex Ni(CO)3(3)
Ni	-4.525072 1.965813 -0.612460
C	-2.969127 2.529227 -1.399486
C	-3.990861 0.881180 0.977548
C	-5.470604 0.895437 -1.742958
C	-5.503920 3.388648 -0.032729
O	-6.108673 4.279511 0.337019
O	-2.010452 2.882853 -1.898700
O	-6.059748 0.218842 -2.444296
N	-4.721614 0.182186 1.857190
S	-2.357348 0.697687 1.433737
C	-2.706450 -0.322256 2.799955
C	-4.039957 -0.497431 2.875761
C	-6.171302 0.129738 1.767204
H	-6.474503 0.739715 0.921195
H	-6.626069 0.522976 2.676477
H	-6.511362 -0.894633 1.613633
C	-4.800044 -1.293228 3.870571
C	-1.630454 -0.849792 3.674613
H	-1.089367 -0.041526 4.169908
H	-0.899330 -1.424636 3.103864
H	-2.031247 -1.501961 4.449982
H	-5.501186 -0.674920 4.435124
H	-4.122992 -1.758174 4.583463
H	-5.378150 -2.088802 3.395720


200
Mo3
Mo     14.115422    3.792509    3.861295
O      14.666453    2.733234    5.410364
F      14.750828    0.214350    7.920868
N      16.412135    5.741605    4.901130
C      15.070041    5.508059    4.991617
F      15.342034    0.187690    5.856852
O      14.037949    2.180829    2.744976
N      14.590255    6.589409    5.672907
C      16.742191    6.939195    5.490944
H      17.611166    7.315641    5.551378
O      14.699624    4.857543    2.323917
F      16.386964    1.440733    7.249155
C      15.609538    7.474538    5.963851
H      15.523280    8.307412    6.413311
F      13.825650    2.583936    8.883195
O       6.967909    5.226524    4.870087
C      17.403947    4.771163    4.384961
H      16.944942    4.191031    3.711927
F      15.258939    3.831647    7.863406
C      17.893437    3.879636    5.511419
H      17.118079    3.460533    5.964181
H      18.380705    4.424577    6.178839
F      13.160693    4.055595    7.471408
C      18.827172    2.780157    4.961895
H      19.167798    2.230951    5.709894
H      18.318140    2.189360    4.352597
F      13.534471    0.179159   -0.147949
C      20.006056    3.402946    4.206300
H      20.587434    3.888167    4.844659
H      20.544461    2.685246    3.787882
F      14.628304    2.022999    0.101715
C      19.525234    4.365923    3.131030
H      19.051568    3.857241    2.427283
H      20.309731    4.805289    2.714594
F      15.233290    0.244210    1.172031
C      18.586968    5.443008    3.695084
H      19.076301    6.008210    4.342690
H      18.262898    6.022074    2.962276
F      13.852981   -0.409505    3.376070
C      13.179755    6.852815    6.059621
H      12.668037    6.002878    5.937762
F      11.893244    0.450029    3.606579
C      13.076892    7.250590    7.531512
H      13.590397    8.082397    7.688047
H      13.466004    6.538221    8.097548
F      12.314521   -0.827542    1.930598
C      11.613500    7.471339    7.917236
H      11.115709    6.621402    7.816842
H      11.561792    7.747541    8.867013
F      13.299953    7.179139   -0.009907
C      10.964623    8.542024    7.043084
H      10.007863    8.631603    7.281849
H      11.406903    9.413289    7.202591
F      12.448091    6.573413    1.870824
C      11.090785    8.169844    5.572513
H      10.724780    8.904607    5.019687
H      10.553422    7.358298    5.396164
F      12.800302    5.118816    0.321656
C      12.543674    7.909637    5.167636
H      12.574592    7.606774    4.223803
H      13.060735    8.752109    5.234345
F      15.861667    6.667258   -0.486117
C      12.452302    4.215558    4.169313
F      15.348584    4.584540   -0.365248
C      11.030916    4.486429    4.330141
F      16.912175    5.369425    0.875473
C      10.233459    4.777562    3.226470
H      10.625702    4.801023    2.361235
C       8.873871    5.032436    3.365832
H       8.345261    5.227591    2.602312
C       8.290332    5.002576    4.626368
C       9.065315    4.719975    5.736974
H       8.668209    4.708244    6.598247
C      10.422901    4.452303    5.599593
H      10.943184    4.245418    6.367077
C       6.109433    5.269181    3.718201
H       6.376078    6.015675    3.140607
H       5.181568    5.395019    4.005843
H       6.186501    4.427776    3.223168
C      14.181048    2.117910    6.554325
C      15.173896    0.991771    6.904712
C      14.128084    3.142740    7.696634
C      12.788578    1.492988    6.386231
H      12.181661    2.149903    5.983996
H      12.442881    1.224250    7.262035
H      12.850839    0.707036    5.805665
C      13.261796    1.381014    1.911774
C      14.169615    0.951247    0.756586
C      12.840774    0.131170    2.702375
C      12.017800    2.080585    1.358948
H      11.486732    2.437836    2.100343
H      11.479717    1.436468    0.852026
H      12.290096    2.814282    0.769465
C      14.707838    5.973018    1.502274
C      13.310079    6.201232    0.895948
C      15.703034    5.639229    0.368551
C      15.172672    7.255922    2.183564
H      14.597823    7.441479    2.955671
H      15.119434    8.000283    1.548838
H      16.099257    7.148213    2.483424
Mo      2.778009    0.522972    3.793860
O       2.849499    2.109379    2.638638
N       5.030793   -1.345822    5.033227
C       3.669909   -1.148534    5.017376
F       4.072479    2.556209    0.255278
O       3.392128   -0.593996    2.324247
N       3.182912   -2.221353    5.693052
F       4.141906    4.288075    1.522088
C       5.358059   -2.508220    5.687438
H       6.231967   -2.852673    5.822177
O       3.239160    1.627357    5.348939
F       2.843875    4.246484   -0.188899
C       4.205267   -3.067024    6.102883
H       4.110371   -3.881769    6.581735
O      -4.423955   -0.854202    4.517388
F       2.160821    4.699713    3.225810
C       6.030129   -0.361516    4.543808
H       5.578738    0.219683    3.867141
F       0.890974    4.871407    1.512511
C       7.225897   -1.012033    3.873415
H       6.922014   -1.569770    3.114188
H       7.692035   -1.598564    4.521021
F       0.412888    3.460533    3.080173
C       8.187910    0.070384    3.367153
H       8.980736   -0.361516    2.958974
H       7.739105    0.604660    2.665058
F       4.095715   -0.271937   -0.321326
C       8.639316    0.990704    4.480071
H       9.206455    1.709471    4.104915
H       9.181690    0.479889    5.131970
F       5.651190   -0.950180    0.972564
C       7.437594    1.611361    5.195046
H       7.754053    2.154168    5.960879
H       6.957487    2.211755    4.570557
F       4.772949   -2.305600   -0.441865
C       6.484165    0.531077    5.697015
H       5.695331    0.955512    6.116093
H       6.939413   -0.019196    6.383589
F       1.248723   -2.396246    1.816004
C       1.753552   -2.509286    5.983996
H       1.228731   -1.677479    5.802362
F       2.181432   -3.025434   -0.014531
C       1.217166   -3.608765    5.073847
H       1.745487   -4.435241    5.207926
H       1.315805   -3.331496    4.128032
F       1.564975   -0.977907    0.249994
C      -0.265569   -3.889234    5.376349
H      -0.805106   -3.097950    5.125365
H      -0.570298   -4.652790    4.824844
F       4.824054    3.031832    7.183767
C      -0.498119   -4.209160    6.841636
H      -0.063627   -5.071894    7.060587
H      -1.468606   -4.304071    7.007748
F       3.791813    4.225156    5.725746
C       0.065371   -3.109681    7.753766
H      -0.045307   -3.375219    8.701892
H      -0.435106   -2.269342    7.608789
F       3.125047    4.219824    7.761031
C       1.555453   -2.878268    7.457868
H       1.897470   -2.147770    8.031500
H       2.067909   -3.699411    7.664930
F       3.714430    0.659048    7.881570
C       1.098959    0.119439    4.011787
F       1.653480    0.331657    7.374317
C      -0.329088   -0.143967    4.114492
F       2.182922    1.896095    8.754071
C      -0.986321   -0.124771    5.360498
H      -0.488158    0.065052    6.145815
C      -2.334958   -0.376446    5.460231
H      -2.755039   -0.373247    6.314238
C      -3.087387   -0.633453    4.322215
C      -2.464880   -0.653715    3.070596
H      -2.972595   -0.826475    2.285279
C      -1.094699   -0.419103    2.983742
H      -0.673135   -0.446830    2.133367
C      -5.260329   -0.826475    3.367484
H      -5.146967    0.027727    2.902832
H      -6.195671   -0.926719    3.642576
H      -5.016160   -1.561239    2.767433
C       2.214853    2.884666    1.672348
C       3.337649    3.505323    0.815369
C       1.424088    3.995876    2.372133
C       1.292573    2.080585    0.774419
H       1.812712    1.406608    0.290613
H       0.856416    2.680980    0.132097
H       0.609709    1.636955    1.320970
C       3.490809   -1.704139    1.495669
C       4.503176   -1.314896    0.399924
C       2.118637   -2.016600    0.875803
C       3.998793   -2.947585    2.219230
H       4.884845   -2.768426    2.595707
H       4.057603   -3.694079    1.585164
H       3.379132   -3.181131    2.942461
C       2.662514    2.272541    6.437089
C       3.615777    3.432806    6.790118
C       2.570185    1.287169    7.621338
C       1.277266    2.847341    6.149447
H       1.354080    3.579972    5.505144
H       0.885161    3.185397    6.981328
H       0.703307    2.144571    5.779245

184
Mo4
Mo      8.743195   13.098360    5.808097
N       7.783436   14.594417    3.091723
N       5.846048   13.751568    2.544823
O       4.343990    8.438855    9.342608
O       8.057289   14.767132    6.616539
O      10.418096   13.219606    6.875763
O       9.652892   12.031327    4.418402
C       7.685564   11.927698    6.508002
C       6.855525   10.967403    7.205589
C       7.021546   10.732510    8.557559
H       7.709238   11.188478    9.029642
C       6.202169    9.844755    9.236179
H       6.370776    9.640951   10.147678
C       5.119309    9.250615    8.560720
C       4.924377    9.457873    7.200320
H       4.215989    9.036449    6.725076
C       5.821790   10.311085    6.573335
H       5.717827   10.452712    5.639707
C       3.072536    8.000159    8.791493
H       2.592824    8.770468    8.419517
H       2.532715    7.592551    9.501725
H       3.232701    7.340388    8.084422
C       7.463037   13.685937    4.103329
C       6.247039   13.209243    3.723977
H       5.741572   12.580561    4.222404
C       6.818436   14.590963    2.169685
H       6.820277   15.105654    1.370938
C       9.016544   15.426904    2.894670
C       8.565240   16.874256    2.699725
H       8.073930   17.174780    3.493204
H       9.349320   17.447669    2.565898
H       7.981919   16.932979    1.913622
C       9.741302   14.943302    1.756613
H      10.548120   15.485627    1.628054
H       9.996235   14.007187    1.906246
H       9.174753   15.002025    0.958919
C       9.900217   15.395815    4.115974
H       9.398825   15.727428    4.890485
H      10.192182   14.476971    4.285629
H      10.684538   15.965775    3.966341
C       4.640821   13.350870    1.732376
C       4.909667   11.934606    1.243433
H       5.036887   11.340467    2.012676
H       4.146126   11.623720    0.712340
H       5.716771   11.927698    0.689157
C       3.427679   13.395775    2.658628
H       3.569629   12.787819    3.414172
H       3.306391   14.307711    2.993723
H       2.628325   13.119431    2.163363
C       4.444709   14.266259    0.584835
H       3.658043   13.983006    0.073763
H       4.313162   15.178194    0.912553
H       5.235588   14.235170    0.006323
C       6.958116   15.278369    7.279352
C       5.770567   14.342254    7.345739
H       5.039219   14.777495    7.829413
H       5.477450   14.121178    6.437400
H       6.028915   13.523585    7.814661
C       7.382674   15.637616    8.680849
C       6.517989   16.525371    6.489035
C      11.274907   12.725641    7.818876
C      11.211729   11.071032    7.745113
H      11.817567   10.691059    8.415302
H      10.296191   10.770507    7.929520
H      11.480507   10.770507    6.853634
C      10.877056   13.095251    9.147663
C      12.689262   13.105614    7.435308
C       9.676113   10.784325    3.849374
C       9.486899    9.613317    4.828314
H       9.517257    8.767013    4.335156
H      10.202694    9.627134    5.497449
H       8.619192    9.699674    5.276160
C      11.051306   10.663424    3.178131
C       8.576993   10.673787    2.745037
F       7.496108   17.440761    6.417379
F       6.186322   16.249027    5.252978
F       5.478026   17.140237    7.078085
F       8.487856   16.397562    8.710354
F       6.465609   16.314659    9.372113
F       7.674783   14.559874    9.383705
F      11.708555   12.584015   10.118173
F      10.885575   14.432065    9.268845
F       9.687086   12.649647    9.508048
F      13.596905   12.642738    8.309926
F      12.784264   14.497697    7.462706
F      13.030843   12.742913    6.259316
F      11.299279    9.412968    2.697617
F      12.012753   10.898317    4.061179
F      11.197829   11.475185    2.142288
F       7.375697   10.521798    3.303528
F       8.742580    9.592591    1.954719
F       8.495796   11.703168    1.950504
Mo      1.392843   21.373481    1.647443
N       2.406967   20.066029   -1.131735
N       4.420088   20.777615   -1.467883
O       5.853272   25.717264    5.599664
O       0.621945   22.586977    0.295052
O      -0.348055   21.247399    2.549038
O       1.952785   19.625951    2.388867
C       2.482033   22.459859    2.505834
C       3.328733   23.330342    3.296151
C       3.179483   23.458151    4.646014
H       2.488210   22.981458    5.086484
C       4.008417   24.266458    5.377321
H       3.873797   24.359724    6.313057
C       5.036418   24.943500    4.756658
C       5.204273   24.846780    3.411011
H       5.901657   25.323473    2.977917
C       4.350366   24.052291    2.684972
H       4.460175   23.993568    1.743968
C       7.010653   26.266497    5.064355
H       7.549966   25.554911    4.658659
H       7.524590   26.701739    5.775641
H       6.774261   26.926268    4.380467
C       2.730019   20.846701   -0.010538
C       3.990658   21.250854   -0.244472
H       4.510613   21.786270    0.344578
C       3.407446   20.072937   -1.987385
H       3.410044   19.648058   -2.835660
C       1.113606   19.361351   -1.471045
C       0.448913   20.093663   -2.633338
H       1.051916   20.093663   -3.405742
H      -0.385487   19.641150   -2.871487
H       0.256102   21.015961   -2.368845
C       0.197169   19.350989   -0.278192
H      -0.637328   18.891567   -0.510018
H       0.631797   18.884658    0.464707
H       0.000193   20.273287   -0.012645
C       1.458155   17.941634   -1.891494
H       2.055000   17.965814   -2.668112
H       1.907337   17.482212   -1.150702
H       0.638211   17.461486   -2.125428
C       5.777638   20.988327   -2.070632
C       5.688550   20.736163   -3.570128
H       6.570133   20.870881   -3.975825
H       5.390233   19.817319   -3.731353
H       5.047440   21.361391   -3.968448
C       6.141529   22.446041   -1.856720
H       7.026922   22.618756   -2.240287
H       5.476155   23.016001   -2.296136
H       6.155891   22.639482   -0.896747
C       6.731678   20.017668   -1.381475
H       7.631398   20.128206   -1.752398
H       6.750157   20.204201   -0.419395
H       6.426944   19.098825   -1.530055
C       0.680281   23.924482   -0.128558
C       0.799530   24.895140    1.026359
H       0.835930   25.813984    0.680727
H       0.020952   24.801874    1.614355
H       1.617392   24.705154    1.532162
C       1.850072   24.083380   -1.068509
C      -0.629920   24.166283   -0.858812
C      -1.133948   21.458112    3.615440
C      -0.397330   22.093703    4.821991
H      -1.026800   22.218058    5.561729
H       0.330537   21.503018    5.108613
H      -0.028214   22.960732    4.558552
C      -2.293777   22.366592    3.225550
C      -1.768538   20.090209    4.011652
C       3.032076   19.033193    3.026390
C       4.271943   19.879496    3.201313
H       4.959812   19.357897    3.661805
H       4.602774   20.155841    2.321426
H       4.052222   20.673986    3.733460
C       2.559210   18.615223    4.377306
C       3.376541   17.768919    2.204459
F       3.012321   24.096506   -0.429933
F       1.939459   23.164536   -2.030589
F       1.791559   25.285476   -1.718677
F      -0.826122   25.468554   -1.186530
F      -0.753769   23.468514   -1.984224
F      -1.684795   23.838124   -0.108537
F      -1.754467   23.596323    2.955788
F      -2.964471   22.021162    2.184438
F      -3.159829   22.566942    4.243479
F      -2.437141   19.554792    2.969487
F      -2.617737   20.186929    5.012721
F      -0.825469   19.233542    4.333048
F       2.214152   19.686056    5.102291
F       1.495353   17.796554    4.358338
F       3.491265   17.972723    5.147602
F       2.348194   16.970976    2.033751
F       4.340200   17.040062    2.807208
F       3.861382   18.110895    1.020037

84
Mo5
Mo      5.446261   13.898607   19.995701
S       7.986843   12.083308   18.439172
O       9.861802    9.819742   24.185326
O       4.191286   12.605997   19.219880
O       3.984935   14.735218   20.997978
O       6.323616   15.614742   19.725255
N       6.657358   13.569994   17.003530
C       6.742113   13.227463   18.290264
C       7.547234   12.940989   16.113667
C       8.358564   12.081762   16.755893
C       5.657580   14.521813   16.548660
H       4.889714   14.037591   16.181115
H       6.045652   15.094953   15.855277
H       5.365749   15.073690   17.301998
C       7.505840   13.257811   14.653587
H       8.188847   12.732803   14.186987
H       7.680731   14.213496   14.522600
H       6.621034   13.034354   14.294513
C       9.415156   11.183101   16.201969
H       9.155406   10.248872   16.340776
H      10.264776   11.356493   16.660097
H       9.519677   11.354559   15.242702
C       6.447178   13.018116   21.113977
C       7.313356   12.248388   21.984616
C       8.712486   12.323389   21.868617
H       9.100559   12.943502   21.264188
C       9.523817   11.510554   22.620977
H      10.467609   11.571058   22.531698
C       8.968097   10.598169   23.514425
C       7.594838   10.536119   23.677344
H       7.214009    9.935723   24.307515
C       6.781438   11.354946   22.913254
H       5.838680   11.306234   23.023713
C       9.350995    8.852652   25.098649
H       8.797345    9.299759   25.773786
H      10.096094    8.393173   25.539182
H       8.806659    8.197938   24.610544
C       3.843470   11.263514   19.137769
C       4.728275   10.361567   19.949432
H       5.664824   10.529160   19.719716
H       4.589604   10.540758   20.902508
H       4.505780    9.427339   19.755558
C       3.375713   14.801327   22.239421
C       3.523698   13.531527   23.069005
H       3.070430   13.649054   23.929543
H       3.121138   12.779195   22.587090
H       4.474735   13.351369   23.222474
C       3.987316   15.983562   23.009376
C       1.888620   15.081035   21.965717
C       7.401319   16.414046   20.075857
C       7.882529   16.214172   21.512802
H       8.642116   16.807609   21.687777
H       7.153987   16.422938   22.134175
H       8.160906   15.282456   21.638902
C       6.924248   17.862071   19.894691
C       8.572780   16.115974   19.130275
F       5.276855   15.774023   23.207160
F       3.860028   17.139315   22.395497
F       3.432734   16.134531   24.228010
F       1.363532   14.094229   21.260604
F       1.176843   15.200689   23.085296
F       1.682579   16.190782   21.283086
F       6.705893   18.156084   18.609586
F       5.811670   18.068325   20.550603
F       7.813917   18.754547   20.343044
F       9.148680   14.948044   19.432652
F       8.204888   16.020870   17.865372
F       9.530750   17.046917   19.187948
C       3.735845   10.964089   17.634353
C       2.381213   11.101334   19.736008
F       4.864877   11.283038   17.015586
F       2.769285   11.600053   17.021125
F       3.547500    9.634172   17.416041
F       2.508501   11.201851   21.070640
F       1.575057   11.975059   19.337182
F       1.955885    9.889330   19.478596
C       4.265693   10.621945   17.777721
C       2.473315   11.225047   19.273318
F       4.004908   11.313966   16.809982
F       5.604802   10.463437   17.764688
F       3.797936    9.442803   17.601769
F       1.924840   11.723766   20.390942
F       1.793412   11.928666   18.233894
F       1.779959    9.993713   19.211408

80
Mo7
Mo      2.677828   10.448468    8.997129
F       2.667298    6.421661    8.852793
O       3.625915    8.908004    8.187656
N      -0.159096   11.433633    8.346432
C       0.858258   11.674230    9.217707
O       3.077011   11.713003    7.558073
F       4.293299    4.559793    9.967174
N       0.396691   12.656005   10.018388
C      -1.238799   12.240417    8.617775
H      -2.069772   12.251971    8.155696
O       1.543139    9.145776    9.989636
F       6.941342    5.055623   10.274456
C      -0.893110   13.006887    9.660020
H      -1.432020   13.668080   10.077174
O       7.570092   12.047066   14.180437
C      -0.083924   10.490502    7.210359
H       0.790599   10.011618    7.282880
F       7.940492    7.491381    9.551303
F       6.323125    9.366474    8.509058
C      -0.071853   11.233862    5.908194
H      -0.904110   11.743559    5.815779
H       0.004270   10.595779    5.168868
H       0.691849   11.848836    5.890225
F       5.845948   11.875669    7.592601
C      -1.182694    9.436444    7.298282
H      -1.098921    8.947290    8.142860
H      -1.096404    8.811200    6.547404
H      -2.058845    9.874244    7.259776
F       7.084054   14.267519    7.595553
C       1.145619   13.320151   11.114285
H       2.092423   13.001751   11.068077
F       5.651006   16.555889    7.617887
C       1.160665   14.813292   10.925603
H       1.552088   15.027698   10.052787
H       1.696556   15.226698   11.634124
H       0.243373   15.156085   10.966677
F       2.912933   16.449841    7.541644
C       0.593516   12.920868   12.465866
H      -0.319699   13.263661   12.560849
H       1.158373   13.295758   13.173104
H       0.584201   11.943843   12.539029
F       1.657520   14.061586    7.462320
C       3.662074   11.059256   10.291143
F       3.425438    8.419491   11.916763
C       4.637034   11.378940   11.316188
F       2.712199    8.178765   14.513647
C       4.269993   11.541991   12.648259
H       3.351322   11.488069   12.886872
F       0.114498    8.527208   15.264012
C       5.219767   11.780791   13.640446
H       4.951915   11.905327   14.543939
F      -1.732323    9.217416   13.399395
C       6.560298   11.835998   13.291191
F      -1.023607    9.574717   10.815602
C       6.946018   11.689636   11.962714
H       7.864161   11.746127   11.727824
C       6.001339   11.463675   10.987213
H       6.274721   11.363533   10.082309
C       7.219208   12.131288   15.566930
H       6.678373   12.933706   15.719673
H       8.035691   12.178791   16.108590
H       6.705378   11.336572   15.822357
C       4.436922    7.974117    8.684519
C       3.976384    6.710788    9.045198
C       4.795364    5.744034    9.584290
C       6.129276    6.002092    9.755003
C       6.628218    7.221769    9.386623
C       5.802242    8.188523    8.866784
C       3.708683   12.886203    7.566031
C       5.100268   12.996616    7.593243
C       5.737707   14.204738    7.608645
C       5.014349   15.384614    7.612753
C       3.633286   15.315285    7.563978
C       3.007554   14.091757    7.533686
C       1.223507    9.029458   11.279093
C      -0.088808    9.224606   11.714988
C      -0.452817    9.048716   13.033197
C       0.484507    8.709774   13.977892
C       1.789529    8.524897   13.600912
C       2.153463    8.678961   12.268199

88
Mo8
Mo     -0.154624    7.034822    3.718887
F       4.525949    6.872260    6.288640
O      -0.424165    7.188714    5.712384
N      -3.042958    7.293663    4.905676
C      -2.249296    7.782719    3.931676
O       1.766416    7.179342    4.089009
F       2.642955    7.854933    6.591077
N      -2.875954    8.833752    3.393745
C      -4.347578    7.986466    4.969845
H      -4.617213    8.168668    5.905016
H      -5.058281    7.466484    4.518270
O      -0.001063    7.645322    1.891773
F       3.966009    8.525068    5.037669
C      -4.034102    9.261349    4.223271
H      -4.797003    9.550843    3.661009
H      -3.787109    9.993719    4.842264
F       4.835625    5.389791    4.044633
O      -1.869076   -0.082851    2.954021
C      -2.657440    6.400461    5.923674
F       4.198182    7.042991    2.840055
C      -1.323662    6.432131    6.360372
F       3.135374    5.176498    2.744874
C      -0.987025    5.715104    7.511371
H      -0.100737    5.754532    7.850242
C      -1.940381    4.946581    8.161251
H      -1.697159    4.462996    8.941989
F       1.200281    9.309199    0.276845
F       1.420289    7.870918   -1.317661
C      -3.236433    4.872369    7.692783
H      -3.872291    4.317787    8.131373
C      -3.606766    5.612086    6.577335
H      -4.501708    5.582173    6.260527
F       2.482144    7.620164    0.528980
C      -2.435709    9.768607    2.399448
C      -3.312685   10.007617    1.327494
C      -3.009254   11.040694    0.448549
H      -3.593028   11.226470   -0.277349
C      -1.864152   11.802799    0.621136
H      -1.675661   12.515956    0.022692
C      -0.995786   11.527922    1.662330
H      -0.200067   12.038245    1.753603
C      -1.266576   10.514291    2.581868
C      -4.538707    9.162883    1.082292
H      -5.320797    9.600359    1.477515
H      -4.415196    8.281124    1.492643
H      -4.675898    9.058289    0.117243
C      -0.305198   10.270915    3.716605
H       0.422472    9.690749    3.410134
H      -0.777709    9.837900    4.457757
H       0.065023   11.126128    4.020302
C      -0.927646    3.949094    3.461444
C      -2.217816    3.495686    3.760602
H      -2.867677    4.113145    4.075772
C      -2.566709    2.162249    3.606674
H      -3.449814    1.874171    3.807247
C      -1.620697    1.251249    3.158881
C      -0.322841    1.670430    2.880397
H       0.328790    1.041613    2.590693
C       0.017912    3.005126    3.025375
H       0.902975    3.286902    2.827701
C      -3.228060   -0.520772    3.042646
H      -3.560322   -0.372197    3.952225
H      -3.278599   -1.475465    2.828961
H      -3.777040   -0.014416    2.407895
C       2.783511    6.464706    4.689722
C       2.319747    5.240577    5.480924
H       1.739363    5.528366    6.216403
H       3.099840    4.772078    5.843242
H       1.822539    4.638666    4.888909
C       3.488460    7.440204    5.648972
C       3.752161    6.023668    3.575283
C       0.166904    7.183228    0.590502
C       0.500990    5.691264    0.503893
H       1.317799    5.509074    1.011064
H       0.636536    5.442384   -0.434934
H      -0.239823    5.169310    0.874911
F      -2.174842    7.072556    0.474519
F      -1.252612    8.738249   -0.511205
F      -1.115510    6.756063   -1.367583
C       1.323762    8.008573    0.012607
C      -1.113829    7.466880   -0.205491
C      -0.593984    5.353682    3.572887
F       1.450056    5.133883    1.169909
F      -0.733145    5.224392    0.669420
F       0.672717    5.736330   -0.834569
H      -1.838289    6.949243    0.155063
H      -1.329654    8.399609   -0.148760
H      -0.980160    7.225374   -1.127046

126
Mo10
Mo     -4.064002    3.719087   17.352714
Mo     -0.466624    3.520889   16.645035
O      -2.255660    3.606136   18.260916
N      -3.151830    1.041924   18.782029
F      -4.044196    7.509782   14.720057
C      -3.872788    1.625436   17.785778
O      -4.486979    5.388638   16.387865
F      -5.145996    8.841970   16.002828
N      -4.571512    0.704561   17.161017
C      -3.532897   -0.372314   18.952176
H      -4.072059   -0.501909   19.772677
H      -2.735127   -0.956486   18.992486
O      -8.031283    3.812219   23.554143
N      -1.705968    1.104580   15.028538
F      -3.410981    7.849915   16.723848
C      -4.362794   -0.652987   17.694650
H      -3.865814   -1.220601   17.053490
H      -5.222507   -1.089598   17.918919
O      -2.261235    3.728678   15.717129
F      -6.155900    5.882854   14.328452
N      -0.344968    0.458413   16.595571
C      -2.499346    1.777601   19.778486
O       0.089316    5.068325   17.733441
F      -7.311639    5.330457   16.016990
C      -2.079870    3.093592   19.498534
C      -1.438476    3.832039   20.475698
H      -1.165057    4.722310   20.288393
F      -7.261934    7.373387   15.394281
O       4.077256    3.322478   10.853066
F      -0.442479    7.080353   19.397554
C      -1.190958    3.287314   21.725014
H      -0.746597    3.799965   22.389859
F      -0.677084    7.683684   17.366055
C      -1.594167    1.992635   21.999630
H      -1.431187    1.620087   22.858143
F       1.004797    8.390377   18.504540
C      -2.230228    1.239270   21.036628
H      -2.488726    0.345951   21.231506
F       2.993748    6.681400   18.992198
C      -5.628634    1.142089   16.225107
F       2.782433    4.661273   18.320437
C      -6.971498    0.968825   16.907336
H      -7.103484    0.024764   17.134951
H      -7.685576    1.261370   16.302484
H      -6.995297    1.508392   17.725005
F       1.613342    5.358802   19.965873
C      -5.575199    0.280248   14.970454
H      -4.695620    0.373656   14.547345
H      -6.270856    0.570298   14.344831
H      -5.722775   -0.657910   15.212107
C      -5.326437    2.611523   15.960343
H      -6.193529    3.086559   15.903942
H      -4.905913    2.671473   15.066344
C      -5.088890    3.719727   18.781824
C      -5.857395    3.690104   20.014105
C      -7.244279    3.642792   19.971209
H      -7.679621    3.579368   19.129198
C      -8.008753    3.686054   21.124472
H      -8.957385    3.653575   21.072812
C      -7.376851    3.777055   22.359011
C      -5.988155    3.811793   22.425510
H      -5.558259    3.869952   23.270333
C      -5.233063    3.762350   21.274915
H      -4.285045    3.777204   21.332035
C      -9.413613    4.185811   23.532798
H      -9.523740    5.000383   22.999165
H      -9.721659    4.351104   24.448430
H      -9.941771    3.461707   23.136329
C      -5.309477    6.497694   16.486587
C      -5.833612    6.789450   17.881216
H      -6.347173    6.020293   18.204761
H      -6.411567    7.580408   17.854103
H      -5.079764    6.956362   18.484919
C      -4.477778    7.679848   15.977583
C      -6.504927    6.272430   15.539183
C      -0.926148    1.511419   16.053113
C      -1.480146   -0.325002   14.723136
H      -0.954505   -0.435332   13.891571
H      -2.337793   -0.811375   14.631946
C      -0.695100   -0.809628   15.943923
H      -1.254627   -1.376239   16.532274
H       0.113494   -1.314585   15.676799
C      -2.288861    1.974094   14.093654
C      -2.534296    3.308413   14.459808
C      -3.134897    4.163647   13.551811
H      -3.304428    5.066279   13.794676
C      -3.492470    3.712907   12.292848
H      -3.906865    4.305646   11.677200
C      -3.246675    2.406932   11.930389
H      -3.486307    2.102517   11.063050
C      -2.650391    1.534861   12.830381
H      -2.488759    0.633018   12.579142
C       0.765993    0.693266   17.530865
C       2.078646    0.480150   16.777006
H       2.121221   -0.442301   16.449027
H       2.832865    0.647489   17.380155
H       2.123941    1.098975   16.018304
C       0.662525   -0.287707   18.697674
H      -0.166503   -0.120006   19.192619
H       1.429857   -0.166721   19.295261
H       0.657846   -1.205235   18.353686
C       0.620008    2.152685   17.955924
H       1.530468    2.520331   18.085166
H       0.173802    2.165024   18.839333
C       0.636604    3.482955   15.271751
C       1.534291    3.413053   14.140860
C       1.056550    3.310331   12.826071
H       0.121164    3.256029   12.666597
C       1.936790    3.287741   11.762499
H       1.602204    3.230050   10.875171
C       3.304120    3.348692   11.980057
C       3.796231    3.428823   13.271449
H       4.733190    3.467738   13.424909
C       2.917685    3.451627   14.333173
H       3.261409    3.494889   15.217813
C       5.472494    3.541988   11.011719
H       5.619892    4.408326   11.445727
H       5.905764    3.539367   10.132621
H       5.854500    2.829861   11.566143
C       1.007186    6.094265   17.773873
C       1.667835    6.446120   16.439791
H       2.159756    5.668246   16.103644
H       2.287649    7.193965   16.569362
H       0.978494    6.701816   15.791551
C       0.227506    7.314354   18.274257
C       2.100368    5.707246   18.783055

200
W4
W      -3.486905    9.624817   12.802763
O      -4.185783   11.482385   12.819698
F      -3.192245    7.860211   16.789906
N      -5.781292   10.263661   10.907288
C      -4.502343    9.888042   10.805037
O      -3.359332    9.672214   14.762464
F      -2.212457    9.264481   18.080823
N      -4.156478    9.757593    9.525304
C      -6.439615   10.372661    9.597199
H      -6.825712   11.273202    9.464593
H      -7.154136    9.693928    9.498144
O      -4.112026    7.819097   12.770170
F      -4.198114    9.661593   17.366665
C      -5.311194   10.115345    8.638598
H      -5.529765    9.370583    8.023495
H      -5.109115   10.924064    8.104976
F      -1.403065   11.620718   17.026361
C      -6.356671   10.803367   12.071989
O       3.367194   10.210306   10.170763
F      -3.388944   11.982841   16.270664
C      -5.533992   11.442884   13.019407
C      -6.102725   12.048897   14.099431
H      -5.551211   12.498048   14.730511
F      -1.703250   11.932612   14.935012
F      -4.627361    5.808223   14.575537
C      -7.480455   12.016617   14.287956
H      -7.858890   12.423289   15.058033
F      -3.381180    4.409791   13.540247
C      -8.322069   11.385583   13.340538
H      -9.264482   11.375060   13.455570
C      -7.736517   10.787337   12.247733
H      -8.283440   10.354985   11.602274
F      -2.552249    6.189429   14.383816
F      -6.167791    6.034658   12.431465
C      -2.868919    9.744636    8.953339
F      -4.921284    4.699631   11.305108
C      -2.419923    8.662717    8.188055
F      -5.288899    6.678712   10.594145
C      -1.214895    8.726643    7.564964
H      -0.927658    7.966928    7.072882
C      -0.389345    9.818704    7.606503
C      -0.865554   10.943420    8.355810
H      -0.336179   11.728483    8.406936
C      -2.082613   10.903587    9.007659
C      -3.282040    7.419215    8.013909
H      -3.733483    7.453661    7.144777
H      -3.950160    7.383509    8.728067
H      -2.714743    6.620556    8.057046
C       0.975712    9.897523    6.999389
H       1.362222    8.997684    6.951459
H       1.547662   10.469633    7.553780
H       0.910639   10.275466    6.098304
C      -2.582589   12.143850    9.771345
H      -2.070417   12.930053    9.486960
H      -2.461425   12.006428   10.733142
H      -3.532783   12.286363    9.578027
C      -1.966957    9.752211   12.238147
C      -0.491934    9.857818   11.696537
C       0.117544    8.844692   10.913679
H      -0.363867    8.051036   10.709177
C       1.413517    9.006592   10.445562
H       1.817082    8.323439    9.923124
C       2.117224   10.155337   10.737935
C       1.559996   11.159810   11.506414
H       2.053938   11.943342   11.715709
C       0.254302   10.991067   11.969738
H      -0.137583   11.681007   12.492176
C       4.084060   11.445663   10.373666
H       3.538794   12.196989   10.057328
H       4.926210   11.420526    9.871998
H       4.276257   11.560397   11.327475
C      -2.402441    9.863374   15.770593
C      -1.063872    9.223861   15.447864
H      -1.176510    8.255097   15.358395
H      -0.429301    9.414482   16.170011
H      -0.719389    9.591754   14.605892
C      -3.016266    9.150090   17.011982
C      -2.218810   11.354298   16.015037
C      -3.824414    6.490649   12.442648
C      -2.593451    6.352235   11.543160
H      -2.688823    6.942042   10.766693
H      -2.512613    5.422257   11.241201
H      -1.790291    6.602492   12.046426
C      -3.605727    5.714940   13.762323
C      -5.048279    5.946935   11.706123
W       7.219178    9.230123    4.529552
O       7.871993    7.422177    4.038908
F       7.971460    7.225021    8.477233
N       8.562263    8.796049    1.739862
C       8.527279    9.605220    2.781542
O       6.911064    8.496047    6.329966
F       7.992836    6.011061    6.729383
N       9.481689   10.571200    2.586627
C       9.502078    9.207215    0.682205
H       9.020017    9.554765   -0.110239
H      10.084765    8.456827    0.405808
O       7.318743   11.008802    5.214792
F       6.608218    5.571566    8.311075
C      10.296528   10.298902    1.364410
H      11.205237    9.988920    1.600865
H      10.365941   11.104926    0.794042
F       5.950470    8.964854    8.822330
O       0.851593    8.512957    0.945820
C       7.914667    7.533033    1.637611
F       4.591115    7.273013    8.758423
C       7.615036    6.871180    2.827875
C       7.093666    5.580694    2.746393
H       6.889193    5.103098    3.542033
F       4.379702    8.912025    7.409990
F       6.345387   13.870127    7.092054
C       6.870239    4.992143    1.516188
H       6.510603    4.113815    1.469856
F       6.642475   11.873870    7.833372
C       7.168944    5.678033    0.349890
H       7.007990    5.278941   -0.496875
F       8.263325   12.899557    6.849208
C       7.700650    6.944217    0.432968
H       7.923272    7.412179   -0.364269
F       6.417912   12.549099    3.168178
C      10.078793   11.477879    3.551619
F       5.578805   14.061735    4.439923
C      10.681602   10.895377    4.708331
C      11.416898   11.749348    5.519947
H      11.845926   11.379948    6.282036
F       7.695441   13.801833    4.366430
C      11.566140   13.127185    5.286688
C      10.920817   13.630109    4.144354
H      10.962868   14.564077    3.968610
C      10.215983   12.801177    3.249659
C      10.631964    9.442298    4.987923
H      11.326288    9.211280    5.638175
H      10.781416    8.944418    4.157135
H       9.751770    9.211890    5.353790
C      12.318165   14.008998    6.205347
H      11.779314   14.185252    7.004182
H      12.519169   14.856005    5.753207
H      13.156605   13.572043    6.465767
C       9.598138   13.454642    2.019454
H      10.220524   13.383548    1.265354
H       9.418353   14.398536    2.206381
H       8.759662   12.998959    1.794183
C       5.750669    9.187331    3.556412
C       4.466925    9.032528    2.898172
C       3.770319   10.101869    2.307034
H       4.148976   10.973184    2.334195
C       2.549561    9.915279    1.687139
H       2.091507   10.655691    1.308491
C       1.982649    8.633994    1.618439
C       2.667399    7.557264    2.206381
H       2.286218    6.685024    2.196795
C       3.900950    7.772962    2.800714
H       4.375154    7.028875    3.155397
C       0.227835    7.218059    0.921855
H       0.914724    6.522750    1.000141
H      -0.256361    7.104624    0.078286
H      -0.398301    7.143177    1.671162
C       6.177591    7.482548    6.956252
C       5.293187    6.689286    6.016822
H       4.782086    7.305331    5.451248
H       4.673802    6.137210    6.539260
H       5.848958    6.111973    5.452845
C       5.277105    8.147062    8.009116
C       7.232530    6.571153    7.656031
C       6.443473   12.079874    5.491189
C       4.988370   11.708831    5.633382
H       4.620321   11.487502    4.753066
H       4.493896   12.466097    6.013627
H       4.905323   10.933630    6.227715
C       6.942471   12.708693    6.826841
C       6.543343   13.137313    4.369625
O      -0.275533   11.800779    3.931864
C      -1.120128   11.085172    2.958883
H      -0.727178   11.168976    2.054603
H      -2.020017   11.497256    2.939711
C      -1.245237    9.626265    3.319957
H      -0.362924    9.200912    3.268831
H      -1.857278    9.185655    2.693670
H      -1.595156    9.543668    4.230628
C      -0.099247   13.217737    3.658663
H      -0.981445   13.667222    3.693811
H       0.267131   13.333119    2.746393
C       0.870132   13.896805    4.698745
H       0.498732   13.807308    5.599831
H       0.971949   14.846082    4.478267
H       1.746072   13.458047    4.661999
O       6.219326    7.752917   13.826230
C       4.742947    7.822600   13.692026
H       4.422190    8.728146   13.936469
H       4.314070    7.165738   14.297542
C       4.376064    7.511905   12.234951
H       4.384581    8.340551   11.712513
H       3.480893    7.114472   12.201400
H       5.027393    6.883101   11.861097
C       6.680438    8.020460   15.220995
H       6.288199    7.336940   15.820121
H       6.333003    8.902157   15.505380
C       8.208637    8.011821   15.399934
H       8.595024    7.276672   14.880691
H       8.425722    7.892894   16.347352
H       8.579516    8.863255   15.083595

115
W8
W       5.624648   11.255235   14.806467
O       7.343038   10.663226   15.761808
F       5.558021   15.631494   15.139244
C       9.962406   10.615797   14.975190
H       9.058607   10.688635   14.617636
N      10.061031   10.104233   16.192976
O       0.071154   10.439629   19.627594
F       5.746134   15.995687   17.234088
N      11.091041   10.995235   14.466202
C      11.466493   10.131336   16.611524
H      11.797282    9.218313   16.802920
H      11.583766   10.692023   17.419175
O       6.261638   13.063511   15.326434
F       4.214637   14.671041   16.533703
C      12.195991   10.737759   15.414771
H      12.658713   11.577943   15.662955
H      12.854350   10.102539   15.034081
O       5.822481    9.545239   13.866773
F       8.185848   15.102991   15.421080
C       9.038924    9.687528   17.080550
O       4.573774   12.030220   13.353579
F       8.212021   14.987804   17.574816
C       7.678415   10.026312   16.866018
F       8.731335   13.268475   16.415921
C       6.768246    9.665508   17.873478
H       5.857301    9.917902   17.776728
F       7.802750    7.861483   14.796413
C       7.143762    8.957449   18.994514
H       6.491509    8.710137   19.640214
F       6.909415    6.152317   13.875186
C       8.489105    8.600032   19.183807
H       8.762511    8.113877   19.953599
F       7.582917    7.778481   12.699466
C       9.401364    8.976082   18.220515
H      10.314224    8.738933   18.338298
F       4.492168    6.443672   12.775183
C      11.327289   11.510186   13.145356
F       5.152699    8.166388   11.647837
C      11.530857   12.904283   13.006541
F       3.471267    8.306984   13.004438
C      11.772604   13.365029   11.731968
H      11.896627   14.298379   11.609979
F       2.135866   12.145406   10.810741
C      11.844801   12.545172   10.623551
F       3.752449   10.780107   11.145159
C      11.662036   11.178178   10.821257
H      11.712660   10.590388   10.076704
F       4.153560   12.838220   10.751850
C      11.409749   10.659839   12.079005
F       1.830887   14.120517   12.571167
C      11.489622   13.834245   14.186469
H      12.403955   14.025658   14.483028
H      10.990450   13.414152   14.916299
H      11.048464   14.671041   13.927768
F       2.761509   13.910471   14.474615
C      12.125878   13.092308    9.243815
H      12.051154   12.370698    8.585495
H      13.032153   13.464970    9.218575
H      11.477424   13.795284    9.033489
F       3.910200   14.554161   12.800422
C      11.239854    9.160719   12.276711
H      11.834711    8.855814   12.993922
H      11.464729    8.693197   11.445925
H      10.309734    8.965919   12.520689
C       4.382457   10.929172   16.016302
C       3.300705   10.758086   16.983800
C       3.040445    9.553709   17.637913
H       3.611065    8.811772   17.473859
C       1.981539    9.399562   18.517075
H       1.817850    8.561072   18.931416
C       1.169157   10.483671   18.782085
C       1.410534   11.693130   18.167934
H       0.852507   12.438455   18.357227
C       2.437650   11.828643   17.292979
H       2.578625   12.670522   16.876534
C      -0.114422    9.255579   20.395283
H      -0.243819    8.493315   19.793752
H      -0.902712    9.358908   20.967369
H       0.676941    9.101432   20.952646
C       6.407352   13.820693   16.474812
C       6.142340   13.132962   17.797761
H       5.223334   12.795872   17.810380
H       6.266043   13.774957   18.527591
H       6.766996   12.385943   17.909233
C       5.495604   15.030152   16.333894
C       7.884365   14.306848   16.470606
C       5.601310    8.179940   13.967730
C       4.988582    7.737827   15.273852
H       5.636134    7.863177   15.997373
H       4.745139    6.789231   15.214961
H       4.186559    8.269717   15.454732
C       6.981792    7.497290   13.807882
C       4.699891    7.781868   12.844591
C       3.290985   12.257205   12.897172
C       2.227329   11.369591   13.505013
H       2.404977   10.436241   13.265242
H       1.347392   11.633843   13.162182
H       2.240686   11.464451   14.478821
C       3.337170   12.009893   11.382827
C       2.948891   13.734303   13.189525
O       7.338034   11.718539   12.928721
C       8.098880   12.905976   12.825661
H       8.847898   12.751830   12.196787
H       8.488988   13.114329   13.711132
C       7.320254   14.081557   12.358738
H       7.092538   13.968064   11.412273
H       7.855660   14.894639   12.472314
H       6.496413   14.156089   12.886656
C       6.939059   11.183260   11.599462
H       6.231083   10.502304   11.731968
H       6.551133   11.918421   11.063132
C       8.042530   10.575143   10.842290
H       8.728277   11.252711   10.663513
H       7.701362   10.224501    9.992574
H       8.434907    9.845063   11.363898

