25
 Ru-2 (Cs)
 C  -1.4244411696  -0.9743734591   0.0000000000
 C  -2.2193404018  -0.5182025016  -1.1671777689
 C  -3.3229267664   0.1508934425  -0.7300914339
 C  -3.3229267664   0.1508934425   0.7300914339
 C  -2.2193404018  -0.5182025016   1.1671777689
 H  -1.2551958971  -2.0571546431   0.0000000000
 H  -1.9562645487  -0.7217304584  -2.2008340012
 H  -4.0894350518   0.6011394129  -1.3545082434
 H  -4.0894350518   0.6011394129   1.3545082434
 H  -1.9562645487  -0.7217304584   2.2008340012
 C   1.7772174039   1.6975417087   0.7101286649
 C   0.4181368997   1.8566231022   1.1557114449
 C  -0.4058245425   1.9635357212   0.0000000000
 C   0.4181368997   1.8566231022  -1.1557114449
 C   1.7772174039   1.6975417087  -0.7101286649
 H   2.6493318341   1.5962540857   1.3443736677
 H   0.0816521933   1.9109355434   2.1829992121
 H  -1.4865371573   2.0351869532   0.0000000000
 H   0.0816521933   1.9109355434  -2.1829992121
 H   2.6493318341   1.5962540857  -1.3443736677
 Ru  0.5740705899  -0.0860304289   0.0000000000
 C   1.0555577274  -1.2893691486  -1.3320809734
 C   1.0555577274  -1.2893691486   1.3320809734
 O   1.3811706175  -2.0078490348  -2.1786370278
 O   1.3811706175  -2.0078490348   2.1786370278     
25
 Ru-2-cis (Cs)
 C   1.2144425953   1.1112814196   0.0000000000
 C   2.1108042238   0.9222495757  -1.1655104288
 C   3.3565780316   0.5866314515  -0.7285801804
 C   3.3565780316   0.5866314515   0.7285801804
 C   2.1108042238   0.9222495757   1.1655104288
 H   0.6886812623   2.0715287097   0.0000000000
 H   1.8018624154   1.0428274570  -2.1994733768
 H   4.2140972514   0.3547920200  -1.3534504570
 H   4.2140972514   0.3547920200   1.3534504570
 H   1.8018624154   1.0428274570   2.1994733768
 C  -2.6209365003  -0.5225925980  -0.7104202665
 C  -2.1652132915   0.7675558050  -1.1572856426
 C  -1.9051783839   1.5522341401   0.0000000000
 C  -2.1652132915   0.7675558050   1.1572856426
 C  -2.6209365003  -0.5225925980   0.7104202665
 H  -2.9218446895  -1.3461850659  -1.3461068714
 H  -2.0796724753   1.0958657535  -2.1853368123
 H  -1.5436101725   2.5731602694   0.0000000000
 H  -2.0796724753   1.0958657535   2.1853368123
 H  -2.9218446895  -1.3461850659   1.3461068714
 Ru -0.4959453066  -0.2703885779   0.0000000000
 C   0.3217064972  -1.2994839631   1.3185919683
 C   0.3217064972  -1.2994839631  -1.3185919683
 O   0.741349359   -1.9867610320   2.1474826357
 O   0.741349359   -1.9867610320  -2.1474826357
25
 Ru-2-gauche
 C  -2.4266954206   0.6039339501  -0.8417070429
 C  -3.0925991469  -1.4508246165  -0.0799589784
 C  -1.8361263080  -1.6352337864  -0.5711973858
 C  -1.2979912744  -0.3382455823  -1.0527257347
 H  -0.9181147036  -0.3513388472  -2.0812717208
 H  -1.3038335536  -2.5805509619  -0.6134468573
 H  -3.7245183469  -2.2132000556   0.3663218063
 H  -2.4080036362   1.6521327044  -1.1239162699
 C  -3.4616904275  -0.0504590408  -0.2494054842
 H  -4.4074781844   0.3874680412   0.0552180586
 C   0.2862919672   1.9556357078  -0.3804614593
 C  -0.5502008203   0.3727453526   1.5878537758
 C   2.3498624831  -0.7265918042   1.0349062617
 C   1.5749950942  -1.8017934594   0.4746783078
 C   2.7681127995   0.1154700209  -0.0291177023
 H   2.5805325806  -0.5877866281   2.0839231789
 C   1.5379878205  -1.6157000460  -0.9352824846
 H   1.1263111432  -2.6195159368   1.0240169322
 C   2.2555827805  -0.4298775015  -1.2586702602
 H   3.3724455359   1.0090472716   0.0669707866
 H   1.0187447201  -2.2499370647  -1.6431959567
 H   2.4231568645  -0.0340882796  -2.2524046128
 Ru  0.5099968162   0.1691787287   0.0664986394
 O   0.2101255411   3.0773638457  -0.6553211118
 O  -1.1529603242   0.4839559882   2.5656423144
   23
Ru-1 (Cs)
 C   1.8123683305  -0.6855642407  -1.8005196332
 C   1.8440905240  -1.1443729478  -0.4124656179
 C   2.1003663409   0.0000000000   0.3982104432
 C   1.8440905240   1.1443729478  -0.4124656179
 C   1.8123683305   0.6855642407  -1.8005196332
 H   1.7190099945  -1.3325861863  -2.6661185814
 H   1.9857744071  -2.1721728788  -0.0978164308
 H   2.4597715538   0.0000000000   1.4197636234
 H   1.9857744071   2.1721728788  -0.0978164308
 H   1.7190099945   1.3325861863  -2.6661185814
 C  -1.4232568460  -0.6992911493  -1.5700746007
 C  -1.4232568460   0.6992911493  -1.5700746007
 C  -1.8881616872   1.1578142006  -0.2828929452
 C  -2.2560892477   0.0000000000   0.4694560950
 C  -1.8881616872  -1.1578142006  -0.2828929452
 H  -1.0715601654  -1.3353897126  -2.3726818743
 H  -1.0715601654   1.3353897126  -2.3726818743
 H  -2.0512578429   2.1874677990   0.0089043576
 H  -2.6836833065   0.0000000000   1.4647098589
 H  -2.0512578429  -2.1874677990   0.0089043576
 Ru -0.0693271362   0.0000000000   0.2735525189
 C   0.0467976815   0.0000000000   2.0820227581
 O   0.0481506914   0.0000000000   3.2487873553
23
 Ru-1-cis (Cs)
 C   2.8161517880  -0.1793969736  -0.6830771864
 C   1.6292235082  -0.9101129766  -1.1407662716
 C   1.0796593322  -1.5651383310   0.0000000000
 C   1.6292235082  -0.9101129766   1.1407662716
 C   2.8161517880  -0.1793969736   0.6830771864
 H   3.5028624332   0.3544687788  -1.3308396051
 H   1.4433314235  -1.2009378431  -2.1694575968
 H   0.4222591671  -2.4274262883   0.0000000000
 H   1.4433314235  -1.2009378431   2.1694575968
 H   3.5028624332   0.3544687788   1.3308396051
 C  -2.0690052465  -0.8593395155   0.7101797878
 C  -2.0690052465  -0.8593395155  -0.7101797878
 C  -2.0301494303   0.5013095673  -1.1632913842
 C  -2.0340439039   1.3372826095   0.0000000000
 C  -2.0301494303   0.5013095673   1.1632913842
 H  -2.0672915677  -1.7356595640   1.3473829662
 H  -2.0672915677  -1.7356595640  -1.3473829662
 H  -2.0467537088   0.8354224472  -2.1927037081
 H  -2.0256186516   2.4206460685   0.0000000000
 H  -2.0467537088   0.8354224472   2.1927037081
 Ru -0.1941374463   0.1549043873   0.0000000000
 C   0.8413621914   1.7082677559   0.0000000000
 O   1.3568939369   2.7456935513   0.0000000000
23
  Ru-1-gauche (Cs)
 C  -2.7761167873  -0.1786298730   0.6824175139
 C  -1.6234987637  -0.9667845813   1.1404996756
 C  -1.1135004153  -1.6555287723   0.0000000000
 C  -1.6234987637  -0.9667845813  -1.1404996756
 C  -2.7761167873  -0.1786298730  -0.6824175139
 H  -3.4350122032   0.3887568009   1.3306571646
 H  -1.4587457123  -1.2714792899   2.1687744454
 H  -0.5178900870  -2.5608395674   0.0000000000
 H  -1.4587457123  -1.2714792899  -2.1687744454
 H  -3.4350122032   0.3887568009  -1.3306571646
 C   2.0711066623  -0.4783585690  -1.1574249546
 C   2.0564459806  -1.3193462354   0.0000000000
 C   2.0711066623  -0.4783585690   1.1574249546
 C   2.1170124481   0.8789824843   0.7198780114
 C   2.1170124481   0.8789824843  -0.7198780114
 H   2.0530688560  -0.8094536171  -2.1885481312
 H   2.0384302714  -2.4019331545   0.0000000000
 H   2.0530688560  -0.8094536171   2.1885481312
 H   2.1572776524   1.7514699449   1.3597387707
 H   2.1572776524   1.7514699449  -1.3597387707
 Ru  0.2389132763  -0.0027931369   0.0000000000
 C  -0.7153522022   1.6066525499   0.0000000000
 O  -1.1721124030   2.6707733237   0.0000000000
21
 Ru-0 (D5h)
 Ru      0.00000000    0.00000000    0.00000000
 C       0.00000000    1.21940500    1.80684000
 C      -1.15972400    0.37681700    1.80684000
 C      -0.71674900   -0.98652000    1.80684000
 C       0.71674900   -0.98652000    1.80684000
 C       1.15972400    0.37681700    1.80684000
 H       0.00000000    2.30242700    1.81312600
 H      -2.18973800    0.71148900    1.81312600
 H      -1.35333200   -1.86270200    1.81312600
 H       1.35333200   -1.86270200    1.81312600
 H       2.18973800    0.71148900    1.81312600
 C       0.00000000    1.21940500   -1.80684000
 C       1.15972400    0.37681700   -1.80684000
 C       0.71674900   -0.98652000   -1.80684000
 C      -0.71674900   -0.98652000   -1.80684000
 C      -1.15972400    0.37681700   -1.80684000
 H       0.00000000    2.30242700   -1.81312600
 H       2.18973800    0.71148900   -1.81312600
 H       1.35333200   -1.86270200   -1.81312600
 H      -1.35333200   -1.86270200   -1.81312600
 H      -2.18973800    0.71148900   -1.81312600
21
 Ru-0 (D5h)
 Ru      0.00000000    0.00000000    0.00000000
 C       0.00000000    1.21903200    1.81039800
 C      -1.15936900    0.37670200    1.81039800
 C      -0.71652900   -0.98621800    1.81039800
 C       0.71652900   -0.98621800    1.81039800
 C       1.15936900    0.37670200    1.81039800
 H       0.00000000    2.30210700    1.81568400
 H      -2.18943400    0.71139000    1.81568400
 H      -1.35314400   -1.86244300    1.81568400
 H       1.35314400   -1.86244300    1.81568400
 H       2.18943400    0.71139000    1.81568400
 C       0.00000000   -1.21903200   -1.81039800
 C      -1.15936900   -0.37670200   -1.81039800
 C      -0.71652900    0.98621800   -1.81039800
 C       0.71652900    0.98621800   -1.81039800
 C       1.15936900   -0.37670200   -1.81039800
 H       0.00000000   -2.30210700   -1.81568400
 H      -2.18943400   -0.71139000   -1.81568400
 H      -1.35314400    1.86244300   -1.81568400
 H       1.35314400    1.86244300   -1.81568400
 H       2.18943400   -0.71139000   -1.81568400
27
 Tc-2 (Cs)
 C   1.7173738843   2.0017846496   0.0000000000
 C   0.9364616367   2.2672160359   1.1607111195
 C  -0.3647060712   2.6703293594   0.7130813322
 C  -0.3647060712   2.6703293594  -0.7130813322
 C   0.9364616367   2.2672160359  -1.1607111195
 H  -1.1944135576   2.9608383150   1.3455848739
 H  -1.1944135576   2.9608383150  -1.3455848739
 H   2.7472702900   1.6611802945   0.0000000000
 H   1.2660615439   2.1933197005   2.1893889195
 H   1.2660615439   2.1933197005  -2.1893889195
 C   0.1799152304  -3.3820017437   0.7120626232
 C   0.1799152304  -3.3820017437  -0.7120626232
 C   0.7501405859  -2.3427385233  -1.4040523687
 C   1.3309824139  -1.2319540196  -0.7099363383
 C   1.3309824139  -1.2319540196   0.7099363383
 C   0.7501405859  -2.3427385233   1.4040523687
 H  -0.2551863803  -4.2201304470   1.2508627160
 H  -0.2551863803  -4.2201304470  -1.2508627160
 H   0.7835120817  -2.3591021843  -2.4907538946
 H   2.0280547896  -0.6010315436  -1.2550622147
 H   2.0280547896  -0.6010315436   1.2550622147
 H   0.7835120817  -2.3591021843   2.4907538946
 Tc -0.1055605340   0.5488381061   0.0000000000
 C  -1.2813030462  -0.1256319383  -1.3083602405
 C  -1.2813030462  -0.1256319383   1.3083602405
 O  -2.0243593487  -0.4676049149  -2.1366034393
 O  -2.0243593487  -0.4676049149   2.1366034393
27
 Tc-2-trans (Cs)
 C   1.7173738843   2.0017846496   0.0000000000
 C   0.9364616367   2.2672160359   1.1607111195
 C  -0.3647060712   2.6703293594   0.7130813322
 C  -0.3647060712   2.6703293594  -0.7130813322
 C   0.9364616367   2.2672160359  -1.1607111195
 H  -1.1944135576   2.9608383150   1.3455848739
 H  -1.1944135576   2.9608383150  -1.3455848739
 H   2.7472702900   1.6611802945   0.0000000000
 H   1.2660615439   2.1933197005   2.1893889195
 H   1.2660615439   2.1933197005  -2.1893889195
 C   0.1799152304  -3.3820017437   0.7120626232
 C   0.1799152304  -3.3820017437  -0.7120626232
 C   0.7501405859  -2.3427385233  -1.4040523687
 C   1.3309824139  -1.2319540196  -0.7099363383
 C   1.3309824139  -1.2319540196   0.7099363383
 C   0.7501405859  -2.3427385233   1.4040523687
 H  -0.2551863803  -4.2201304470   1.2508627160
 H  -0.2551863803  -4.2201304470  -1.2508627160
 H   0.7835120817  -2.3591021843  -2.4907538946
 H   2.0280547896  -0.6010315436  -1.2550622147
 H   2.0280547896  -0.6010315436   1.2550622147
 H   0.7835120817  -2.3591021843   2.4907538946
 Tc -0.1055605340   0.5488381061   0.0000000000
 C  -1.2813030462  -0.1256319383  -1.3083602405
 C  -1.2813030462  -0.1256319383   1.3083602405
 O  -2.0243593487  -0.4676049149  -2.1366034393
 O  -2.0243593487  -0.4676049149   2.1366034393
27
 C5H5TcH(CO)C6H5 
 C  -1.7808958786  -1.4820205894  -1.3992752278
 C  -2.7918452136  -0.7452925927  -0.7126332090
 C  -2.6206459059  -0.9497111152   0.6876699706
 C  -1.4944040067  -1.8239754887   0.8640032220
 C  -0.9858380981  -2.1501365403  -0.4247395607
 H  -3.2505038795  -0.5497022507   1.4722677231
 H  -1.1220636526  -2.1969940850   1.8103589364
 H  -1.6459377167  -1.5332179788  -2.4722813994
 H  -3.5569459539  -0.1351345135  -1.1770407997
 H  -0.1268621727  -2.7739154487  -0.6355788359
 C   2.2497557182   0.8935057762  -0.8084893365
 C   3.6348055009   0.7187739561  -0.8605188817
 C   4.2312620459  -0.3942007038  -0.2649205324
 C   3.4199721649  -1.3174927875   0.3956461632
 C   2.0346944471  -1.1340918897   0.4477126298
 C   1.4083301081  -0.0362095031  -0.1710835773
 H   1.8203690597   1.7763470277  -1.2780577509
 H   4.2474613682   1.4602309470  -1.3698443819
 H   5.3090829051  -0.5330810595  -0.3045256600
 H   3.8631535293  -2.1825926302   0.8856780075
 H   1.4455259496  -1.8601607805   1.0046197379
 Tc -0.7638172468   0.1319726956  -0.0795660928
 C  -0.0606141088   0.9597418002   1.4949229978
 C  -1.2476710096   1.8990601300  -0.5468830643
 O   0.3623844663   1.4631945662   2.4454402222
 O  -1.5738231514   2.9658612701  -0.8645797117
 H  -0.0822778428   0.5178453802  -1.4935196276
25
 Tc-1 (Cs)
 C   0.3234520530   2.1782452732   1.1605019581
 C  -1.0286282820   2.0970993369   0.7196853955
 C  -1.0286282820   2.0970993369  -0.7196853955
 C   0.3234520530   2.1782452732  -1.1605019581
 C   1.1563620686   2.2489116254   0.0000000000
 H  -1.9022358354   2.0639811320  -1.3588726756
 H   0.6541428148   2.2169995178  -2.1913413905
 H   0.6541428148   2.2169995178   2.1913413905
 H  -1.9022358354   2.0639811320   1.3588726756
 H   2.2377387764   2.3229557119   0.0000000000
 C   1.7515664617  -0.8969298347  -0.7118847781
 C   0.6784245216  -1.5925914068  -1.3395580609
 C   0.2009889512  -2.8171162473  -0.6747854876
 C   0.2009889512  -2.8171162473   0.6747854876
 C   0.6784245216  -1.5925914068   1.3395580609
 C   1.7515664617  -0.8969298347   0.7118847781
 H   2.4881465171  -0.3346278099  -1.2785547179
 H   0.5886839769  -1.5190964156  -2.4199757307
 H  -0.1395803232  -3.6606142565  -1.2687370435
 H  -0.1395803232  -3.6606142565   1.2687370435
 H   0.5886839769  -1.5190964156   2.4199757307
 H   2.4881465171  -0.3346278099   1.2785547179
 Tc  0.0269131598   0.2620616750   0.0000000000
 C  -1.6028593818  -0.7145292353   0.0000000000
 O  -2.6397495292  -1.2384184971   0.0000000000
25
 Tc-1-trans (Cs)
 C   0.6390090774   2.1647180248   1.1555204763
 C  -0.7121153077   2.3350043389   0.7182543319
 C  -0.7121153077   2.3350043389  -0.7182543319
 C   0.6390090774   2.1647180248  -1.1555204763
 C   1.4788521402   2.1015319567   0.0000000000
 H  -1.5745018135   2.4603317142  -1.3608697973
 H   0.9682145594   2.1340889174  -2.1875326210
 H   0.9682145594   2.1340889174   2.1875326210
 H  -1.5745018135   2.4603317142   1.3608697973
 H   2.5579949320   2.0070877982   0.0000000000
 C   0.0549688480  -2.5257635730   1.1981499606
 C  -0.3674423986  -3.1083201148   0.0000000000
 C   0.0549688480  -2.5257635730  -1.1981499606
 C   1.0127567897  -1.4882281820  -1.2189629565
 C   1.6245976629  -1.0607830158   0.0000000000
 C   1.0127567897  -1.4882281820   1.2189629565
 H  -0.3398233270  -2.8885814902   2.1452625246
 H  -1.0924755148  -3.9156105927   0.0000000000
 H  -0.3398233270  -2.8885814902  -2.1452625246
 H   1.4299664993  -1.1731567369  -2.1712268631
 H   2.5914629647  -0.5672168067   0.0000000000
 H   1.4299664993  -1.1731567369   2.1712268631
 Tc -0.0010591045   0.3701804341   0.0000000000
 C  -1.7487185965  -0.3733550295   0.0000000000
 O  -2.8638997338  -0.7164866344   0.0000000000
23
 Tc-0 (Cs)
 C   1.8960499145   1.2245115183   0.0000000000
 C   1.8788093371   0.3838825626  -1.1572718420
 C   1.8502873306  -0.9761951498  -0.7151030986
 C   1.8502873306  -0.9761951498   0.7151030986
 C   1.8788093371   0.3838825626   1.1572718420
 H   1.8496761316  -1.8526720552  -1.3520846300
 H   1.8496761316  -1.8526720552   1.3520846300
 H   1.9356172173   2.3073348254   0.0000000000
 H   1.9023005794   0.7186101184  -2.1875396872
 H   1.9023005794   0.7186101184   2.1875396872
 C  -1.6455216611   1.5160600980   0.0000000000
 C  -1.6661145639   0.8031736852  -1.2342794463
 C  -1.7072329808  -0.6213623629  -1.2336427273
 C  -1.7285933239  -1.3331103972   0.0000000000
 C  -1.7072329808  -0.6213623629   1.2336427273
 C  -1.6661145639   0.8031736852   1.2342794463
 H  -1.5601381501   2.5986771504   0.0000000000
 H  -1.5967601774   1.3429599153  -2.1740395384
 H  -1.6668266160  -1.1652935732  -2.1727743357
 H  -1.7039626204  -2.4189126711   0.0000000000
 H  -1.6668266160  -1.1652935732   2.1727743357
 H  -1.5967601774   1.3429599153   2.1740395384
 Tc -0.0069584638   0.0484529529   0.0000000000
29
 Mo-2 (Cs)
 C   0.2998473885   2.5909429429   1.1561201440
 C  -1.0434580558   2.4787839833   0.7138324983
 C  -1.0434580558   2.4787839833  -0.7138324983
 C   0.2998473885   2.5909429429  -1.1561201440
 C   1.1394949255   2.6516410593   0.0000000000
 H   0.6298909322   2.6422704557   2.1865246315
 H  -1.9181299604   2.4118570331   1.3504961801
 H  -1.9181299604   2.4118570331  -1.3504961801
 H   0.6298909322   2.6422704557  -2.1865246315
 H   2.2156634393   2.7734907200   0.0000000000
 C  -0.5850755598  -2.3346619462   1.5600261868
 C  -1.0975522530  -0.9987353292   1.2443799802
 C  -1.6744094474  -0.6075961652   0.0000000000
 C  -0.2786756615  -3.3582422436   0.7224853318
 C  -1.0975522530  -0.9987353292  -1.2443799802
 C  -0.2786756615  -3.3582422436  -0.7224853318
 C  -0.5850755598  -2.3346619462  -1.5600261868
 H  -0.4612930151  -2.5237748050   2.6257653561
 H  -1.5203687846  -0.4901279784   2.1110983318
 H  -2.5314585137   0.0614576912   0.0000000000
 H   0.0488412636  -4.2837509954   1.1931932740
 H  -1.5203687846  -0.4901279784  -2.1110983318
 H   0.0488412636  -4.2837509954  -1.1931932740
 H  -0.4612930151  -2.5237748050  -2.6257653561
 Mo  0.1967856097   0.5440370793   0.0000000000
 C   1.4089595557  -0.2691963794   1.2948194072
 O   2.1582328297  -0.6959104137   2.0762644223
 C   1.4089595557  -0.2691963794  -1.2948194072
 O   2.1582328297  -0.6959104137  -2.0762644223
29
 Mo-2-trans
 C  -1.9937122967   1.2516263707  -1.0245123630
 C  -1.1764017760   1.7704574620   0.0223565937
 C  -1.4849883335   1.0616460970   1.2155737901
 C  -2.4812662961   0.0960971150   0.9120164962
 C  -2.8063558756   0.2063883654  -0.4746221044
 H  -2.0202146048   1.6064576685  -2.0473138191
 H  -0.4353244384   2.5536336573  -0.0714260006
 H  -1.0156105346   1.2140774546   2.1787122273
 H  -2.9261543985  -0.6000777678   1.6127378629
 H  -3.5651431165  -0.3612858446  -0.9983150265
 C   1.6324015976   0.2837590541   1.8287151476
 C   1.2576683718  -0.8604303547   0.9913281029
 C   1.5867533827  -1.0243776570  -0.3867928024
 C   2.1198423543   1.5059848472   1.4851356246
 C   1.4898401513   0.0807332728  -1.2849969979
 C   2.2842212663   2.0448662312   0.1556124729
 C   1.9591324056   1.4440961884  -1.0198404755
 H   1.5458235955   0.0828837537   2.8971089427
 H   1.2156916097  -1.7893940247   1.5573185079
 H   1.8341651263  -2.0106516130  -0.7686528686
 H   2.3938389225   2.1669480683   2.3060697571
 H   1.6032858056  -0.1899010258  -2.3332769508
 H   2.6813114792   3.0569351652   0.0941820799
 H   2.1097910216   2.0346998482  -1.9237916566
 Mo -0.6069185562  -0.4882872505  -0.3775381316
 C  -0.7087685005  -1.2678015933  -2.1774684465
 O  -0.8240841260  -1.7155253974  -3.2433531290
 C  -0.9278746594  -2.3531732447   0.1509425318
 O  -1.1749215771  -3.4453028462   0.4618666347
29
 C5H5MoH(CO)2C7H6 
 C   1.7474386472  -0.2945840586  -1.8618416922
 C   1.2368985163  -1.5707387215  -1.4921283231
 C   2.0148315539  -2.0677385857  -0.4101680553
 C   3.0201573127  -1.1037666266  -0.1138807009
 C   2.8538189878  -0.0051455911  -0.9987937701
 H   1.4088988252   0.3237969264  -2.6845374048
 H   0.4005064237  -2.0838809307  -1.9517692990
 H   1.8741423256  -3.0172062028   0.0922017152
 H   3.7728528274  -1.1891764350   0.6605093076
 H   3.4743531194   0.8819009430  -1.0357607160
 C  -2.0813882741  -0.0180936855   1.2305578479
 C  -1.1553687002  -0.0794693352   0.1178856806
 C  -1.6991326044  -0.0839403481  -1.2266437764
 C  -3.4424214701  -0.1953213275   1.3194785006
 C  -2.9652911078  -0.2978490158  -1.7203605267
 C  -4.4037726488  -0.5008129309   0.3121907484
 C  -4.1922203376  -0.5494007394  -1.0399555945
 H  -1.6044985596   0.1887293618   2.1876712517
 H  -0.9614692164   0.1009719400  -2.0062297946
 H  -3.8490236847  -0.1177026669   2.3277647365
 H  -3.0435100454  -0.2844475499  -2.8078271503
 H  -5.4190229337  -0.6825877653   0.6616972997
 H  -5.0533888474  -0.7642556291  -1.6707554039
 Mo  0.9181127377  -0.0635900484   0.3469778803
 C   0.5296244406   1.8543329677   0.3718156044
 O   0.2899228777   2.9944873122   0.3771488770
 C   1.3808297860   0.2125933884   2.2038884584
 O   1.6855612824   0.3475581407   3.3283427052
 H   0.2403037427  -0.7732693852   1.7594730432
27
 Mo-1 (Cs)
 C   3.2423156050   0.5495810898   0.4758776167
 C   3.2706115904  -0.0490057601  -0.8284458161
 C   2.9581576462  -1.4276765724  -0.6945827564
 C   2.7357603783  -1.6752020231   0.6960761176
 C   2.9122317106  -0.4561651746   1.4223449723
 Mo  1.0977436492  -0.1709436092  -0.0297999289
 C   0.7685345956   1.5936945823  -0.8467613449
 O   0.5977462070   2.6368044636  -1.3291675456
 H   3.4544303386   1.5874402456   0.7031876714
 H   3.5077643729   0.4590942329  -1.7554877949
 H   2.9399626850  -2.1619134010  -1.4903303549
 H   2.4853789556  -2.6359438367   1.1315523912
 H   2.8534741579  -0.3322499323   2.4965151927
 C  -0.4223292981  -1.5754460111  -0.8155187484
 C  -0.4836717189  -1.6498865791   0.6146003117
 C  -0.4723898961  -0.5164950148   1.4920034905
 C  -0.6753398183  -0.3616162272  -1.5274738947
 C  -0.7307543131   0.8105777738   1.0268128087
 C  -1.8401521546   0.4800038334  -1.1276608111
 C  -1.8664989963   1.0373359620   0.0867968822
 H  -0.1231464376  -2.4775080462  -1.3458999184
 H  -0.2223918742  -2.6078770227   1.0599020284
 H  -0.2072689455  -0.6979484152   2.5318670626
 H  -0.4666942037  -0.4104779149  -2.5955483704
 H  -0.5613352199   1.5915949721   1.7670914986
 H  -2.6734663999   0.5761907500  -1.8226449234
 H  -2.7224856162   1.6130666349   0.4367801633
27
 Mo-1-trans
 C   2.3739737386  -0.4152574966   0.7217709463
 C   2.3739737386  -0.4152574966  -0.7217709463
 C   1.4720854292  -1.4105176493  -1.1615512538
 C   0.9030787210  -2.0368332049   0.0000000000
 C   1.4720854292  -1.4105176493   1.1615512538
 Mo  0.2161641033   0.1455620821   0.0000000000
 C   1.0391607947   1.9787991604   0.0000000000
 O   1.6425229954   2.9710826411   0.0000000000
 H   2.9657225365   0.2314303120   1.3577520255
 H   2.9657225365   0.2314303120  -1.3577520255
 H   1.2646136118  -1.6666273739  -2.1924428708
 H   0.1847528868  -2.8462483749   0.0000000000
 H   1.2646136118  -1.6666273739   2.1924428708
 C  -1.5085945543   0.9639381241   1.2752153304
 C  -1.5996697786   1.6000102243   0.0000000000
 C  -1.5085945543   0.9639381241  -1.2752153304
 C  -1.4802003897  -0.4535325640   1.4030340264
 C  -1.4802003897  -0.4535325640  -1.4030340264
 C  -2.4671645008  -1.2961362941   0.6677373792
 C  -2.4671645008  -1.2961362941  -0.6677373792
 H  -1.3344560083   1.6065116747   2.1348698066
 H  -1.5236133173   2.6857956627   0.0000000000
 H  -1.3344560083   1.6065116747  -2.1348698066
 H  -1.2190067492  -0.8045149793   2.4015676795
 H  -1.2190067492  -0.8045149793  -2.4015676795
 H  -3.2177211635  -1.8387073930   1.2437310007
 H  -3.2177211635  -1.8387073930  -1.2437310007
25
 Mo-0 (Cs)
 C  -0.5096275219   1.8454864182   0.7130979841
 C  -0.5096275219   1.8454864182  -0.7130979841
 C   0.8165925165   2.1303150532  -1.1538336461
 C   1.6360803879   2.3064305963   0.0000000000
 C   0.8165925165   2.1303150532   1.1538336461
 H  -1.3720847327   1.6850550410   1.3501043647
 H  -1.3720847327   1.6850550410  -1.3501043647
 H   1.1398037652   2.2225224571  -2.1844549093
 H   2.6907836903   2.5571219378   0.0000000000
 H   1.1398037652   2.2225224571   2.1844549093
 Mo  0.8646990446   0.1098199067   0.0000000000
 C   2.1888190161  -1.2226735266  -1.2776509243
 C   2.7906039983  -1.0922888706   0.0000000000
 C   2.1888190161  -1.2226735266   1.2776509243
 C   0.8372662222  -1.5117505797  -1.5929826216
 C   0.8372662222  -1.5117505797   1.5929826216
 C  -0.2481563483  -1.7377665350  -0.7091124948
 C  -0.2481563483  -1.7377665350   0.7091124948
 H   2.8139521997  -0.9329613967  -2.1209503286
 H   3.8136774012  -0.7195394363   0.0000000000
 H   2.8139521997  -0.9329613967   2.1209503286
 H   0.5708969083  -1.4108477301  -2.6440890571
 H   0.5708969083  -1.4108477301   2.6440890571
 H  -1.2299255720  -1.7883378547  -1.1774558870
 H  -1.2299255720  -1.7883378547   1.1774558870
31
 Nb-2 (Cs)
 C   1.9294132842  -1.2118637478   1.1575347884
 C   2.2103455366   0.1052410292  -0.7106723073
 C   2.2103455366   0.1052410292   0.7106723073
 H   1.8997193094  -1.5419430153   2.1883331875
 H   2.3652910522   0.9754902237  -1.3356537086
 H   2.3652910522   0.9754902237   1.3356537086
 C   1.7355326780  -2.0389216669   0.0000000000
 C   1.9294132842  -1.2118637478  -1.1575347884
 H   1.5760852062  -3.1097286108   0.0000000000
 H   1.8997193094  -1.5419430153  -2.1883331875
 C   0.2816473455   3.4075260874   0.7099049819
 C  -0.1289526948   2.4649066369   1.6226062460
 C  -0.9199747370   1.2622475062   1.5817463764
 C  -1.9146408492   0.7306890735   0.7103002163
 C  -1.9146408492   0.7306890735  -0.7103002163
 C  -0.9199747370   1.2622475062  -1.5817463764
 C  -0.1289526948   2.4649066369  -1.6226062460
 C   0.2816473455   3.4075260874  -0.7099049819
 H   0.7944686071   4.2600884589   1.1542130836
 H   0.2126645782   2.6680243346   2.6390052643
 H  -1.0358885498   0.8508715793   2.5844503151
 H  -2.7280651564   0.1831978140   1.1814735524
 H  -2.7280651564   0.1831978140  -1.1814735524
 H  -1.0358885498   0.8508715793  -2.5844503151
 H   0.2126645782   2.6680243346  -2.6390052643
 H   0.7944686071   4.2600884589  -1.1542130836
 Nb -0.0329083767  -0.4806035607   0.0000000000
 C  -0.8701348416  -1.7440408197   1.4019874486
 O  -1.2944761318  -2.4951132247   2.1766523540
 C  -0.8701348416  -1.7440408197  -1.4019874486
 O  -1.2944761318  -2.4951132247  -2.1766523540
31
 Nb-2-cis
 C   2.7347511358  -0.4839200038   0.4337934184
 C   2.0024714726   1.2902558854   1.7097351631
 C   2.2116672973  -0.1162211631   1.7002625219
 H   3.0225993366  -1.4830368953   0.1312820126
 H   1.6143492038   1.8717864095   2.5374564673
 H   2.0080318439  -0.7937489722   2.5200200591
 C   2.8585256687   0.7044121437  -0.3486334709
 C   2.3996204945   1.8037127260   0.4465366454
 H   3.2686110391   0.7681106099  -1.3487469762
 H   2.4064432484   2.8470917784   0.1575091591
 C  -2.9568162039  -1.4501873056  -1.1911886756
 C  -2.5848362704  -0.1607257095  -1.4541811471
 C  -1.8345562505   0.8678930200  -0.7589634158
 C  -1.5537670366   1.1642030861   0.6196955587
 C  -1.1074265555   0.2235014500   1.5809727944
 C  -0.8493522663  -1.1685425579   1.3741669655
 C  -1.5999552209  -2.2620555531   0.7965874656
 C  -2.5406921579  -2.3752600490  -0.1884248064
 H  -3.6114964782  -1.8833738695  -1.9467450626
 H  -2.9318924808   0.2040884176  -2.4216938576
 H  -1.9048523781   1.7980862541  -1.3205968444
 H  -1.6213167520   2.2039633555   0.9315085564
 H  -0.8230047083   0.6327854571   2.5487268388
 H  -0.2097928289  -1.5495348739   2.1705743332
 H  -1.3386426967  -3.2111492242   1.2669051773
 H  -2.9550251326  -3.3759348047  -0.3037905725
 Nb  0.5270900117   0.3923616938  -0.0210027888
 C   0.5147220630  -1.1362818684  -1.4159202362
 O   0.5379518602  -2.0126510761  -2.1676518715
 C   0.4240999213   1.7643454229  -1.5683360886
 O   0.4319408204   2.5418972165  -2.4302973228
31
 C5H5NbH(CO)2C8H7 
 C  -2.6663984468  -1.8039425391  -0.5889943843
 C  -3.1348023690   0.4135542566  -0.9706328262
 C  -2.8101608001  -0.8187965915  -1.6013603699
 H  -2.4006178146  -2.8426646122  -0.7512390314
 H  -3.3404714066   1.3468192822  -1.4788117890
 H  -2.6938737190  -0.9780511706  -2.6646254154
 C  -2.9074110180  -1.1949005037   0.6739672239
 C  -3.1959792958   0.1909601001   0.4457147678
 H  -2.9160640993  -1.7005184617   1.6314709226
 H  -3.4933115195   0.9142989737   1.1938600343
 C   4.1751257648   0.6641413704  -0.8688140599
 C   3.4183444151   1.4519640491   0.1184291871
 C   2.1321892346   1.2910067217   0.4968887689
 C   1.2109028404   0.2942079919  -0.0128998260
 C   1.4071079694  -1.0239490978  -0.1424625656
 C   2.5160912283  -1.8580318405   0.3494809487
 C   3.8114154790  -1.6694889662   0.0465551074
 C   4.3524174110  -0.6681613596  -0.8926377050
 H   4.7078080713   1.2533814736  -1.6177197015
 H   3.9475161426   2.3184889438   0.5189870303
 H   1.7161900794   2.0303383128   1.1825176692
 H   0.5896959131  -1.6253036554  -0.6400347577
 H   2.2412251118  -2.7038046410   0.9827323481
 H   4.5350589795  -2.3764470838   0.4554453552
 H   5.0166467578  -1.0710531631  -1.6598710213
 Nb -0.9641726886  -0.1176660100  -0.1987072936
 C  -0.5876799735   0.0356420400   1.9095724909
 O  -0.3897838390   0.1682810475   3.0394418599
 C  -0.8179668967   1.9248886200  -0.3660195982
 O  -0.7135606956   3.0711761431  -0.4804103255
 H  -0.4197127687  -0.1483936400  -1.9076446004
29
 Nb-1 (Cs)
 C   1.3219511305  -2.2013985136   0.7209071037
 C   2.3290800074  -0.2641949282   0.0000000000
 C   1.9489985670  -0.9990889307   1.1545084091
 H   0.9691346962  -3.0048362336   1.3547621485
 H   2.7778122506   0.7232616524   0.0000000000
 H   2.1020047010  -0.6889797503   2.1807606077
 C   1.3219511305  -2.2013985136  -0.7209071037
 C   1.9489985670  -0.9990889307  -1.1545084091
 H   0.9691346962  -3.0048362336  -1.3547621485
 H   2.1020047010  -0.6889797503  -2.1807606077
 C   0.5053018705   3.1056004038   0.7209170584
 C   0.0167694915   2.2319633570   1.6500149122
 C  -0.8718709834   1.0753608940   1.6016736056
 C  -1.9331145712   0.7028045966   0.7144741334
 C  -1.9331145712   0.7028045966  -0.7144741334
 C  -0.8718709834   1.0753608940  -1.6016736056
 C   0.0167694915   2.2319633570  -1.6500149122
 C   0.5053018705   3.1056004038  -0.7209170584
 H   1.1158321282   3.9018654968   1.1457404382
 H   0.3756201440   2.4170443238   2.6632260386
 H  -1.0443789640   0.6707006993   2.5989410915
 H  -2.7683631052   0.1757705992   1.1685749201
 H  -2.7683631052   0.1757705992  -1.1685749201
 H  -1.0443789640   0.6707006993  -2.5989410915
 H   0.3756201440   2.4170443238  -2.6632260386
 H   1.1158321282   3.9018654968  -1.1457404382
 Nb -0.1000378632  -0.4450657082   0.0000000000
 C  -1.4152357808  -1.9881891916   0.0000000000
 O  -2.1893837997  -2.8608481500   0.0000000000
29
 Nb-1-cis
 C  -2.340521   1.218259   0.705185
 C  -2.647840  -1.047623   0.430010
 C  -2.378536  -0.026749   1.381201
 H  -2.180811   2.184986   1.165933
 H  -2.741914  -2.105925   0.641179
 H  -2.209018  -0.172564   2.440815
 C  -2.590850   0.975639  -0.685377
 C  -2.772840  -0.438232  -0.852447
 H  -2.680984   1.731274  -1.456457
 H  -3.015818  -0.947183  -1.778586
 C   3.452459   0.192751  -0.341607
 C   2.652022  -0.094948  -1.401311
 C   1.319408  -0.698574  -1.499769
 C   0.761571  -1.845232  -0.810988
 C   0.531893  -1.881477   0.587096
 C   0.820507  -0.815458   1.513454
 C   2.061963  -0.096767   1.795137
 C   3.171390   0.223695   1.072405
 H   4.427790   0.600530  -0.605094
 H   3.058606   0.185049  -2.374093
 H   0.993094  -0.705640  -2.547735
 H   0.314973  -2.644061  -1.401960
 H  -0.066962  -2.712746   0.954931
 H   0.252713  -0.953687   2.433419
 H   2.094805   0.249983   2.829338
 H   3.954328   0.707649   1.655830
 Nb -0.539731  -0.077214  -0.271330
 C   0.299387   1.799915  -0.206778
 O   0.736008   2.869617  -0.118782
27
 Nb-0 (Cs)
 C  -2.4087835886   0.8406935895   0.2747100906
 C  -1.3385935266   2.2933600277  -1.2329234775
 C  -2.5793354809   1.6114857057  -0.9371693471
 H  -3.1683362182   0.2713410720   0.7971821335
 H  -1.1582816118   2.9997847707  -2.0344915801
 H  -3.4925190081   1.6790614053  -1.5202673480
 C  -1.0773461403   1.0670465475   0.7186869080
 C  -0.4269688655   1.9498663699  -0.1975345782
 H  -0.6080554807   0.6093620609   1.5814650367
 H   0.6088764211   2.2612203855  -0.1328928897
 C   0.6531651222  -1.6104635095   0.9732011991
 C   1.6003347140  -1.2954178336   1.9108351231
 C   2.7946760232  -0.4957371497   1.9179089085
 C   3.4196833493   0.3526325439   1.0374171682
 C   3.1657909726   0.8295178282  -0.2945399141
 C   2.2409400024   0.5447948983  -1.2636239473
 C   1.1165277254  -0.3526539680  -1.3507213060
 C   0.4484966748  -1.2594330072  -0.4096166133
 H  -0.1383445788  -2.2661684624   1.3419212714
 H   1.4114956210  -1.7605303940   2.8790261316
 H   3.3170953317  -0.5677384733   2.8726724115
 H   4.3234331434   0.7982345780   1.4549751308
 H   3.8818999823   1.5927522017  -0.6012083254
 H   2.3613322429   1.1269465855  -2.1795917440
 H   1.0178195215  -0.7200599503  -2.3981314635
 H  -0.0140636570  -2.1206961919  -0.9444639483
 Nb -1.0409386914   0.0230983698  -1.3756250304
