%mem=92GB
%nProcShared=24
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

0 1
C    0.3316979799    2.3062765052    -1.5120685381
C    -0.3254090509    3.2069336954    -2.5599531826
C    -1.028425382    4.3816301027    -1.8023653995
H    -0.2525462493    5.0715219389    -1.4546593758
H    -1.633828539    4.9189648448    -2.5414389307
C    -1.877650589    3.9675088667    -0.6219737739
C    -3.2149623346    3.5773554223    -0.7611475915
H    -3.679481429    3.5645637683    -1.742013627
C    -3.9544765209    3.19208029    0.3581319815
H    -4.9944423201    2.8997453353    0.2398468062
C    -1.3090587795    3.9544020343    0.6574213372
H    -0.2729349495    4.2576097683    0.7745937853
C    0.7698505481    3.7929979885    -3.4715459827
H    0.3152528786    4.4766726761    -4.1968079581
H    1.5172251173    4.3420261537    -2.893397812
H    1.2786783615    2.9978141662    -4.0285503962
C    -1.3364740242    2.4229971147    -3.4048373059
H    -1.7698195258    3.0926862694    -4.1563755259
H    -0.8453592405    1.5956438777    -3.927589633
H    -2.1403022774    2.0056010564    -2.8008492455
C    2.9957196037    -0.137543444    -1.7563659153
C    3.8252551135    -0.6366264811    -2.9411292404
C    5.1909705843    -1.1564478623    -2.3884573964
H    5.7334534368    -1.5942589779    -3.2343570438
H    5.7675341416    -0.2925851062    -2.0430234799
C    5.0684320542    -2.157396756    -1.262891059
C    4.9322920898    -3.5306889197    -1.504282549
H    4.9567957627    -3.9032000073    -2.524666798
C    4.7847811662    -4.4226370707    -0.4406576416
H    4.6932515815    -5.4873151094    -0.6371963286
C    5.0619632171    -1.7098135838    0.063215419
H    5.176692907    -0.6488524248    0.2609312668
C    4.0897099198    0.5497451879    -3.8886985525
H    4.6057039918    1.361272082    -3.3692454804
H    4.7110140888    0.2192925237    -4.7281023513
H    3.1498542275    0.9408034199    -4.2948372089
C    3.0831624511    -1.748287717    -3.694559435
H    3.6922862009    -2.0815598413    -4.542006573
H    2.8859283383    -2.6085384825    -3.0514600471
H    2.1253843613    -1.3862605803    -4.0802837392
O    -0.1707827598    1.1553451612    -1.306219974
O    1.34146778    2.781573592    -0.8938215281
O    1.9170629212    -0.7568397507    -1.4886935545
O    3.4430467273    0.8622096985    -1.1054015015
Rh    0.7209359431    -0.108359203    0.0434907328
Rh    2.3379477574    1.6085054247    0.4692839093
C    0.090928194    1.6314545455    2.2933507563
C    -0.7195130795    2.1168400678    3.4983138019
C    -1.3350523665    3.5073122904    3.1305434551
H    -0.5277281856    4.2465473006    3.1415706387
H    -2.0305789811    3.7726266203    3.9353619655
C    -2.0285506687    3.5536227672    1.7884287148
C    -3.3700019664    3.1818515285    1.6260509809
H    -3.9593163954    2.8952070481    2.4930611274
C    0.22844573    2.2938361835    4.6996026581
H    -0.3318818821    2.6829324028    5.5566653256
H    1.0374992517    2.9898077562    4.4651206922
H    0.6716750375    1.3345805683    4.9908175976
C    -1.8217873017    1.1121564804    3.8567941277
H    -2.3635042005    1.4692425999    4.7395316693
H    -1.3962409204    0.1306403875    4.0881376357
H    -2.5348368354    0.9855892843    3.0418674497
O    -0.3545424525    0.6393160958    1.6353254665
O    1.1591849125    2.2706637378    2.0181090672
C    2.7341654818    -0.8141954596    2.017896076
C    3.4105785853    -1.7092302178    3.0593729544
C    4.850021105    -2.0386245136    2.54918318
H    5.28578036    -2.7534685113    3.2567949025
H    5.4460458466    -1.1221995198    2.6022938269
C    4.9028271936    -2.5872770453    1.1420916836
C    4.7687450408    -3.9559502838    0.8748853623
H    4.6659776572    -4.6579306822    1.6978199949
C    3.5184348357    -0.9260232676    4.3824284394
H    4.0791299351    0.0021212667    4.2459630049
H    4.0305310345    -1.5381984777    5.1326931579
H    2.5239772547    -0.6759071418    4.7698755998
C    2.6031834898    -2.9948108789    3.2813578566
H    3.1061053283    -3.6133245818    4.0329362727
H    2.5071294886    -3.5761455038    2.362318676
H    1.5961535658    -2.7655674629    3.6427270024
O    1.7129805953    -1.2749047378    1.4148256819
O    3.2464244598    0.3352841174    1.8155743702
O    -3.3646438358    0.4229755862    -1.5798571406
C    -4.5751022924    0.3290013255    -2.1962925851
O    -4.9069647965    1.2211860341    -2.9436771619
C    -5.4357963666    -0.8571808044    -1.8250953303
H    -6.463488574    -0.6215187888    -2.1074514591
H    -5.1153191651    -1.7244163249    -2.4151584224
C    -5.3050642453    -1.1786055893    -0.3182837789
C    -6.236556203    -2.2940696447    0.1098827959
C    -7.2327598678    -2.0547265206    1.0624120979
C    -8.1030693155    -3.0729218529    1.4578368226
C    -7.9861225332    -4.3477411868    0.9021762383
C    -6.9944660525    -4.5973925625    -0.0502883184
C    -6.1275706301    -3.5778947868    -0.4428554189
H    -5.3621953583    -3.7862635972    -1.1863461982
H    -6.8965592002    -5.5863578749    -0.488802329
H    -8.6615584149    -5.1415109132    1.2076688974
H    -8.8701592437    -2.8686613742    2.1993419539
H    -7.3269488708    -1.0632109714    1.497934727
C    -3.8371215833    -1.499849304    -0.0456271975
C    -2.9194878069    -0.5459059009    0.6547233062
H    -2.0977819556    -0.9364176322    1.2382919836
H    -3.3292979582    0.3962005193    1.0041097182
C    -2.8426096587    -0.6579083066    -0.8393290238
C    -1.7752786709    -1.3712172701    -1.5943208958
O    -1.7597164777    -1.4656660212    -2.8018873544
O    -0.8760251142    -1.9840218936    -0.7767525664
C    -0.0887424991    -3.046386235    -1.4216130673
C    0.628179087    -3.8257356164    -0.3419933034
H    1.1992432637    -4.6326433071    -0.8143114272
H    1.3222559248    -3.1904000552    0.2102938623
H    -0.083540508    -4.2716941522    0.3610144061
H    -0.7922932807    -3.6658234304    -1.9821547185
H    0.6053045655    -2.5716297045    -2.1125760143
H    -3.5929657629    -2.5557077709    0.027001047
H    -5.5790160276    -0.276095482    0.2393391204

C H O 0
cc-pVTZ
****
! Peterson et al., Ref 43.
Rh 0
S 10 1.00
0.22893200E+03 0.56800000E-03
0.19908700E+02 -0.46803000E-01
0.12446800E+02 0.27236700E+00
0.77782100E+01 -0.23016800E+00
0.45800600E+01 -0.50955400E+00
0.12906800E+01 0.80985000E+00
0.59341400E+00 0.49787600E+00
0.14915800E+00 0.33154000E-01
0.71953000E-01 -0.11513000E-01
0.31752000E-01 0.42060000E-02
S 10 1.00
0.22893200E+03 -0.18600000E-03
0.19908700E+02 0.15180000E-01
0.12446800E+02 -0.91130000E-01
0.77782100E+01 0.91199000E-01
0.45800600E+01 0.15037900E+00
0.12906800E+01 -0.33446300E+00
0.59341400E+00 -0.30744300E+00
0.14915800E+00 0.26955400E+00
0.71953000E-01 0.60486400E+00
0.31752000E-01 0.30706700E+00
S 10 1.00
0.22893200E+03 -0.24400000E-03
0.19908700E+02 0.79290000E-02
0.12446800E+02 -0.93893000E-01
0.77782100E+01 0.79360000E-02
0.45800600E+01 0.54188300E+00
0.12906800E+01 -0.14974880E+01
0.59341400E+00 0.49485500E+00
0.14915800E+00 0.19905270E+01
0.71953000E-01 -0.12260370E+01
0.31752000E-01 -0.50930600E+00
S 10 1.00
0.22893200E+03 -0.72500000E-03
0.19908700E+02 0.59930000E-01
0.12446800E+02 -0.35495100E+00
0.77782100E+01 0.39029700E+00
0.45800600E+01 0.58574300E+00
0.12906800E+01 -0.33028560E+01
0.59341400E+00 0.36257170E+01
0.14915800E+00 -0.12367490E+01
0.71953000E-01 -0.10070470E+01
0.31752000E-01 0.13523460E+01
S 1 1.00
0.31752000E-01 1.0
P 9 1.00
0.24211700E+02 -0.15790000E-02
0.15133100E+02 0.27198000E-01
0.64472000E+01 -0.19146300E+00
0.17777600E+01 0.44765800E+00
0.89902000E+00 0.47772400E+00
0.44452200E+00 0.20581900E+00
0.18867400E+00 0.24352000E-01
0.78514000E-01 -0.58000000E-04
0.32195000E-01 0.33300000E-03
P 9 1.00
0.24211700E+02 -0.13200000E-03
0.15133100E+02 -0.65320000E-02
0.64472000E+01 0.56445000E-01
0.17777600E+01 -0.16106300E+00
0.89902000E+00 -0.18425800E+00
0.44452200E+00 -0.33610000E-01
0.18867400E+00 0.34454400E+00
0.78514000E-01 0.55957300E+00
0.32195000E-01 0.24675100E+00
P 9 1.00
0.24211700E+02 0.14700000E-03
0.15133100E+02 -0.13353000E-01
0.64472000E+01 0.10948000E+00
0.17777600E+01 -0.33625900E+00
0.89902000E+00 -0.36863600E+00
0.44452200E+00 0.21385400E+00
0.18867400E+00 0.68037900E+00
0.78514000E-01 0.30776100E+00
0.32195000E-01 0.12589000E-01
P 9 1.00
0.24211700E+02 0.23040000E-02
0.15133100E+02 -0.27297000E-01
0.64472000E+01 0.19764700E+00
0.17777600E+01 -0.80634700E+00
0.89902000E+00 -0.38745200E+00
0.44452200E+00 0.15168270E+01
0.18867400E+00 -0.11358200E+00
0.78514000E-01 -0.82861300E+00
0.32195000E-01 -0.24460000E-01
P 1 1.00
0.32195000E-01 1.0
D 8 1.00
0.29499800E+02 0.16770000E-02
0.74043700E+01 -0.18439000E-01
0.30595900E+01 0.10507600E+00
0.15820500E+01 0.29377000E+00
0.77483400E+00 0.36417800E+00
0.36305600E+00 0.29726500E+00
0.16104700E+00 0.15995800E+00
0.65620000E-01 0.38679000E-01
D 8 1.00
0.29499800E+02 -0.17860000E-02
0.74043700E+01 0.20130000E-01
0.30595900E+01 -0.12796900E+00
0.15820500E+01 -0.38078000E+00
0.77483400E+00 -0.27084100E+00
0.36305600E+00 0.26516300E+00
0.16104700E+00 0.53782000E+00
0.65620000E-01 0.27585300E+00
D 8 1.00
0.29499800E+02 0.30290000E-02
0.74043700E+01 -0.36282000E-01
0.30595900E+01 0.28155100E+00
0.15820500E+01 0.63842100E+00
0.77483400E+00 -0.38718500E+00
0.36305600E+00 -0.79623900E+00
0.16104700E+00 0.33751800E+00
0.65620000E-01 0.57154300E+00
D 1 1.00
0.65620000E-01 1.0
F 1 1.00
0.19606000E+01 1.0
F 1 1.00
0.55530000E+00 1.0
G 1 1.00
0.11907000E+01 1.0
! References:
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007).
****

Rh 0
ECP28MDF 4 28
G-Komponente
1
2 1.000000 0.000000
S-G
2
2 12.194816 225.312054
2 5.405137 32.441582
P-G
4
2 11.280755 52.872826
2 10.927248 105.745526
2 5.090117 8.619344
2 4.851832 16.973459
D-G
4
2 9.136337 25.108501
2 8.964808 37.695731
2 3.643612 4.202584
2 3.636007 6.292790
F-G
2
2 8.616228 -9.673568
2 8.629435 -12.899847
! References:
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007).



