%mem=102GB
%nProcShared=28
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

1 1
C    3.2652474561    -2.143989774    -0.6934509007
C    4.1683640971    -2.7294211123    -1.7837979622
C    5.6096467801    -2.1690442719    -1.5627993865
H    6.0194810629    -2.6359335023    -0.6617896115
H    6.2190350127    -2.5035636571    -2.4102613697
C    5.6770967593    -0.6669467201    -1.4183735751
C    5.7759592993    0.1840386015    -2.5266152216
H    5.8520809568    -0.2375980243    -3.5251191931
C    5.7981171675    1.5691424319    -2.351585492
H    5.8911761925    2.221141442    -3.215793989
C    5.6095050214    -0.0958495673    -0.1427373345
H    5.5404563951    -0.7476265941    0.7223132616
C    4.200685992    -4.2620581917    -1.6268770643
H    4.865578791    -4.6959887229    -2.3815331715
H    4.5608962373    -4.5485339303    -0.6358168205
H    3.2014205359    -4.6904518473    -1.7677620099
C    3.6499416049    -2.3647928831    -3.179880431
H    4.3344389966    -2.7593609364    -3.9386262529
H    2.6652026665    -2.8097514554    -3.347943998
H    3.5637074172    -1.2845431408    -3.3118662006
C    0.1692470421    -3.3389334684    0.7908870293
C    -0.6937316256    -4.5764609228    0.5301737554
C    -1.5221824707    -4.861894202    1.8231772315
H    -2.2035834031    -5.6889467783    1.5928486148
H    -0.8325679847    -5.2123028567    2.5973324203
C    -2.2913637497    -3.6696290422    2.3426290092
C    -3.5689614208    -3.3460456958    1.8675511794
H    -4.0510534854    -3.9890127659    1.1364340146
C    -4.2336866717    -2.2143017465    2.3427245508
H    -5.2220761973    -1.9724715426    1.9667929616
C    -1.7083346735    -2.8379145608    3.3055297898
H    -0.7227908496    -3.0855212158    3.6873702751
C    0.2381872293    -5.7730712556    0.2578297828
H    0.9183665191    -5.9409723926    1.0966167398
H    -0.3588445846    -6.6781328316    0.102618176
H    0.8373761573    -5.6022691243    -0.6440868694
C    -1.6204261615    -4.357114802    -0.6727672935
H    -2.2221534816    -5.2579670626    -0.835968091
H    -2.2950634264    -3.5132290173    -0.5167069945
H    -1.0422468218    -4.1604201525    -1.5789438557
O    2.345889843    -1.338546431    -1.0585077492
O    3.5048905509    -2.4926914424    0.5048717832
O    -0.0825580036    -2.2971865744    0.0962031135
O    1.0683627542    -3.4224111165    1.6814495165
Rh    2.3016418868    -1.7944747112    2.0305873792
C    3.1581263814    0.9573301789    1.6008345609
C    4.0309843699    2.1853543603    1.8832920558
C    5.4929864308    1.8427039827    1.4520836674
H    5.8936469556    1.1141700361    2.1633198188
H    6.0816618008    2.761227513    1.558474268
C    5.6185962923    1.2897522558    0.0518655961
C    5.7188889276    2.1209347632    -1.0714935576
H    5.7527342211    3.1993704911    -0.9437340604
C    4.0130423945    2.4578734276    3.4004338517
H    4.6622351178    3.3101322459    3.6286754005
H    4.3649793638    1.5883849942    3.9607363507
H    3.0001167523    2.7021581811    3.7410240533
C    3.5216801438    3.4206063015    1.1361503685
H    4.1856480825    4.2680694702    1.3375692084
H    2.5204886455    3.6894607678    1.4823356028
H    3.4856575509    3.2569311302    0.0580209868
O    2.2264102073    1.0571599418    0.7306956528
O    3.4370653944    -0.0925909074    2.2577773769
C    0.0613544116    -0.2337101761    3.0599455362
C    -0.8389451835    0.3637715508    4.144637721
C    -1.6512947749    -0.8062229085    4.7858667378
H    -2.3724022485    -0.3566884043    5.4780597329
H    -0.960035141    -1.4108005084    5.3811942572
C    -2.3545997098    -1.6930203687    3.7858768167
C    -3.6305270347    -1.3896961623    3.2937524333
H    -4.1598287321    -0.5175257579    3.6678966581
C    0.048319386    1.0071127947    5.2272964415
H    0.7392842487    0.2766616871    5.6549806708
H    -0.5811534499    1.4072596482    6.0294307138
H    0.6347720047    1.8342806363    4.8107865393
C    -1.7782083722    1.4203853855    3.5505501771
H    -2.4213574677    1.8247296788    4.3396305022
H    -2.4098961276    1.0045751938    2.7636574275
H    -1.2031066781    2.2461032807    3.1213237582
O    -0.2012260476    0.072911657    1.8472183775
O    0.9990155673    -1.0018195344    3.4328040431
Rh    1.0329855475    -0.5922667254    0.3425160961
C    -0.1927250396    0.4481162233    -1.0953831459
C    0.2185594319    0.0560400957    -2.4620823699
O    -0.3352642933    -1.0504514967    -2.8984292952
C    0.1014765967    -1.5750183875    -4.1955481332
O    1.0823438224    0.6796465972    -3.1074488892
H    1.1721413456    -1.400657884    -4.2898754222
H    -0.4269067524    -0.9980589488    -4.9589677307
C    -0.2564321123    -3.0433192028    -4.2274926367
H    -1.3292470599    -3.1918995017    -4.0729454689
H    0.0142983815    -3.4558239932    -5.2045955351
H    0.2907678783    -3.5929386915    -3.4557979431
C    -4.6653908659    0.6303748191    -2.3557012983
C    -3.2760903441    0.7634483098    -2.2633223314
C    -2.5433924033    1.4563016171    -3.2123781617
C    -3.2118745621    2.0108400326    -4.3080565183
C    -4.5927573787    1.875696476    -4.4382299663
C    -5.314962001    1.1958184092    -3.4629928924
I    -2.2460232573    -0.1487131495    -0.5774466541
C    -5.4286222182    -0.0543303836    -1.2882127034
O    -6.7418381215    -0.0344059089    -1.4653882909
C    -7.5356210646    -0.6813144023    -0.4429564709
O    -4.8849391037    -0.5783731747    -0.3184324107
H    -1.4771729908    1.602264309    -3.1268852821
H    -2.6390263764    2.5548256513    -5.0517918412
H    -5.1068854483    2.3066937543    -5.2901892617
H    -6.3910352746    1.0976339411    -3.5378947612
H    -7.3594708321    -0.201570344    0.5214695659
H    -7.2755525724    -1.7398367129    -0.3853855447
H    -8.5680319031    -0.5506805562    -0.7605682267
C    0.6847704865    2.7828867962    -1.0080908714
O    -0.2217448219    1.8713405605    -0.8305811897
O    1.6776271333    2.6631208187    -1.7894540396
H    1.5896195992    1.7765065324    -2.3726404794
C    0.4345978192    4.0700901976    -0.3047893283
H    0.2793403429    3.8637353471    0.7569506582
H    1.3294139616    4.6823019359    -0.4136113244
C    -0.7809331133    4.8557471533    -0.8906146461
C    -0.7644529795    6.2477467704    -0.2969981094
C    -0.5787674921    7.360589735    -1.0057133198
H    -0.588049701    8.3404833175    -0.5371820791
H    -0.415470822    7.3323656739    -2.0808307395
H    -0.9334458695    6.2996547542    0.778474768
C    -2.1454583734    4.2202927664    -0.6516430693
C    -3.1404721878    4.3825203857    -1.625030079
C    -4.4361867599    3.9163456074    -1.4096853319
C    -4.7570031643    3.2672471922    -0.2152166515
C    -3.7734984193    3.0972345765    0.7603062743
C    -2.4799148806    3.5763428516    0.5449103821
H    -1.7336577278    3.431555625    1.3180979802
H    -4.0093825104    2.5921078865    1.6920994625
H    -5.7648431052    2.8985355323    -0.0471098389
H    -5.1903782138    4.0478550678    -2.1788117431
H    -2.8971345134    4.886465129    -2.556554221
H    -0.6261635226    4.947977886    -1.9717791717

C H O 0
cc-pVTZ
****
! basis set for ECP28MDF by K.A. Peterson et al, Ref 42.
I 0
S 12 1.00
0.55465000E+04 0.15600000E-03
0.83821400E+03 0.98600000E-03
0.18218700E+03 0.27920000E-02
0.31212300E+02 -0.43251000E-01
0.19531400E+02 0.23413400E+00
0.82409900E+01 -0.75094300E+00
0.21945500E+01 0.88296800E+00
0.11091100E+01 0.46206100E+00
0.37464100E+00 0.22286000E-01
0.17708000E+00 -0.43530000E-02
0.81061000E-01 0.11020000E-02
0.10010000E+00 0.00000000E+00
S 12 1.00
0.55465000E+04 -0.73000000E-04
0.83821400E+03 -0.50800000E-03
0.18218700E+03 -0.11580000E-02
0.31212300E+02 0.12193000E-01
0.19531400E+02 -0.87854000E-01
0.82409900E+01 0.33820000E+00
0.21945500E+01 -0.57655000E+00
0.11091100E+01 -0.40929800E+00
0.37464100E+00 0.56745900E+00
0.17708000E+00 0.61248900E+00
0.81061000E-01 0.14323100E+00
0.10010000E+00 0.00000000E+00
S 1 1.00
0.37464100E+00 1.0
S 1 1.00
0.17708000E+00 1.0
S 1 1.00
0.10010000E+00 1.0
P 11 1.00
0.18898800E+03 0.58500000E-03
0.21286800E+02 0.36923000E-01
0.10039600E+02 -0.23532400E+00
0.34518000E+01 0.34148300E+00
0.19745600E+01 0.53478800E+00
0.10242000E+01 0.26514100E+00
0.44943700E+00 0.25787000E-01
0.18664800E+00 0.52200000E-03
0.73481000E-01 0.60600000E-03
0.59810000E+00 0.00000000E+00
0.96180000E-01 0.00000000E+00
P 11 1.00
0.18898800E+03 -0.25600000E-03
0.21286800E+02 -0.11682000E-01
0.10039600E+02 0.83192000E-01
0.34518000E+01 -0.15697000E+00
0.19745600E+01 -0.22451800E+00
0.10242000E+01 -0.11445100E+00
0.44943700E+00 0.37535600E+00
0.18664800E+00 0.57513600E+00
0.73481000E-01 0.24591700E+00
0.59810000E+00 0.00000000E+00
0.96180000E-01 0.00000000E+00
P 1 1.00
0.59810000E+00 1.0
P 1 1.00
0.96180000E-01 1.0
D 9 1.00
0.13266200E+03 0.57200000E-03
0.37605400E+02 0.44020000E-02
0.10389100E+02 -0.40922000E-01
0.64901700E+01 0.99661000E-01
0.34545100E+01 0.32266300E+00
0.18441300E+01 0.40034300E+00
0.96247800E+00 0.26830600E+00
0.47285300E+00 0.84847000E-01
0.19320000E+00 0.76320000E-02
D 1 1.00
0.47285300E+00 1.0
D 1 1.00
0.19320000E+00 1.0
F 1 1.00
0.40640000E+00 1.0
! References:
! [42] K.A. Peterson, B.C. Shepler, D. Figgen, H. Stoll, J. Phys. Chem. A 110, 13877 (2006).
****
! 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).
****

!  Q=25., MEFIT, MCDHF+Breit+shift, Ref 42.
I 0
ECP28MDF 4 28
G-Komponente
1
2 1.000000 0.000000
S-G
3
2 40.033376 49.989649
2 17.300576 281.006556
2 8.851720 61.416739
P-G
4
2 15.720141 67.416239
2 15.208222 134.807696
2 8.294186 14.566548
2 7.753949 28.968422
D-G
4
2 13.817751 35.538756
2 13.587805 53.339759
2 6.947630 9.716466
2 6.960099 14.977500
F-G
4
2 18.522950 -20.176618
2 18.251035 -26.088077
2 7.557901 -0.220434
2 7.597404 -0.221646
! References:
! [42] K.A. Peterson, B.C. Shepler, D. Figgen, H. Stoll, J. Phys. Chem. A 110, 13877 (2006).
!  Q=17., MEFIT, MCDHF+Breit+shift, Ref 43.
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).


