%mem=42GB
%nProcShared=20
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

1 1
C    -0.1662392983    0.3006067267    1.7882132155
C    0.4958743334    1.0237378832    2.9146592445
C    1.151245577    3.0872811177    3.897528202
H    0.5037590513    3.0090207701    4.7744533365
H    2.1053912294    2.6064055031    4.1190683469
C    -1.0703613455    -1.0773330438    -2.0668348337
C    -2.2756026885    -1.8130559732    -2.6545313027
C    -3.1170745919    -0.7698750084    -3.4609476038
H    -2.5812617917    -0.5438632839    -4.3879318767
H    -4.0556845416    -1.2631834624    -3.7375740571
C    -3.3844740193    0.5180170305    -2.7176036094
C    -4.4461944264    0.6573952992    -1.8139636811
H    -5.1436483833    -0.1627767275    -1.6679364808
C    -4.6288218497    1.8555472762    -1.1209069701
H    -5.4582689464    1.9547192233    -0.4275407326
C    -2.5241382964    1.6055701248    -2.9072537999
H    -1.7059249361    1.5105723022    -3.6153304725
C    -1.7666832569    -2.9041689381    -3.6158606592
H    -2.6214698632    -3.4087452334    -4.0781745737
H    -1.1421952669    -2.477962831    -4.404474744
H    -1.1793910183    -3.6558201539    -3.0762830798
C    -3.1228352573    -2.4499318646    -1.5493835249
H    -3.9599851165    -2.9919308505    -2.0013601856
H    -2.5359290953    -3.1552743679    -0.9556224345
H    -3.525639308    -1.6980134702    -0.8728646261
C    2.0757920187    -2.3381409793    -0.8466161229
C    2.6138936716    -3.7633678974    -0.7415712386
C    4.1696602759    -3.699941116    -0.8736893905
H    4.5416258558    -4.7205470354    -0.7301337667
H    4.4107661564    -3.4055223117    -1.899767558
C    4.8375366027    -2.7509899209    0.0942531484
C    5.2369520455    -3.1626956352    1.3721564706
H    5.1095425451    -4.2004424254    1.6678210885
C    5.8133537356    -2.2515297531    2.25864086
H    6.1334184235    -2.5831991061    3.2423364307
C    5.0403767458    -1.41471119    -0.2711720842
H    4.7536173094    -1.0909794031    -1.2665301606
C    2.0436213839    -4.5752816316    -1.9228092287
H    2.3143412117    -4.1229834527    -2.8802255593
H    2.443573393    -5.5939824197    -1.8902455212
H    0.9510169737    -4.6375002442    -1.8638989362
C    2.1965818357    -4.4098823388    0.5859362029
H    2.5967813917    -5.4281126953    0.6324738373
H    2.5711571081    -3.8496720876    1.4452413701
H    1.1065852571    -4.4662264585    0.6641295913
O    -1.0393680039    -0.9079593759    -0.7974951104
O    -0.1816872556    -0.6700781211    -2.8752883781
O    1.435367916    -1.8742104661    0.1611416521
O    2.2884177134    -1.6953060424    -1.919130332
O    0.507894151    2.3397747994    2.8114202037
Rh    0.6004870838    -0.0270717127    0.0667255442
Rh    1.538379364    0.2078581002    -2.162250287
O    0.9437953857    0.3452423875    3.8205787456
C    0.0768958951    2.5283014431    -1.3445717828
C    -0.5023940475    3.9427868313    -1.4091013278
C    -1.6872816963    3.9244926791    -2.430360793
H    -1.2661502808    3.8396756647    -3.4371720515
H    -2.1772550326    4.9022768113    -2.3628311086
C    -2.6843512581    2.8101706724    -2.2139094586
C    -3.7548887968    2.9262893823    -1.3173913322
H    -3.9164685064    3.8604351196    -0.7869529166
C    0.5887222591    4.9020311355    -1.9201813774
H    0.1740854493    5.9117029794    -2.0065263642
H    0.9617644464    4.5916967717    -2.8991312019
H    1.4334965393    4.9388074831    -1.2232231956
C    -0.9852930815    4.3932569532    -0.0231087677
H    -1.3589497724    5.4204735444    -0.0897288582
H    -0.1687258666    4.3666909307    0.703133505
H    -1.789578698    3.757073747    0.3515492336
O    -0.1780127696    1.8588720389    -0.2867670991
O    0.7490313323    2.0987731163    -2.3292679592
C    3.2492298284    1.1927245113    -0.0366947383
C    4.4960601204    1.8502123306    0.5570541706
C    5.7287623231    0.963099172    0.1922414185
H    6.6025222447    1.4231874707    0.6672229671
H    5.8781754567    1.0180612601    -0.8904030112
C    5.5973376886    -0.482468843    0.6120967709
C    5.9890248135    -0.9184468254    1.8844603912
H    6.4438720636    -0.2163704546    2.5777372877
C    4.6610685362    3.2352326127    -0.1016949356
H    4.7539197266    3.1478807388    -1.1871639682
H    5.5608706505    3.720927005    0.2899419556
H    3.8024151926    3.8784602861    0.1232583034
C    4.3627843081    2.0115077473    2.0760275254
H    5.2781303023    2.4613764636    2.4745118317
H    4.1981112274    1.0546530797    2.5753515198
H    3.5261153077    2.6714125869    2.3178230129
O    2.3339109691    0.8225671883    0.7762200582
O    3.2026463474    1.0559905754    -1.2974127919
I    -2.3482807762    0.5760990981    1.9320196868
C    -2.7406400883    -1.5688876156    1.8752231629
C    -4.0641247638    -1.9923041629    1.748721072
C    -1.6661265477    -2.4333592875    1.9683074223
C    -4.2951975607    -3.3770062449    1.7093757238
C    -1.9290846714    -3.8068335875    1.9273834145
H    -0.649060015    -2.0712355974    2.0533262866
C    -3.2366883855    -4.2760487785    1.7985212646
H    -5.3147130261    -3.728422325    1.6089517778
H    -1.0982801896    -4.5010308277    2.0005410282
H    -3.4327078037    -5.3422027385    1.769570772
C    -5.1807647736    -1.0196883368    1.6534768713
O    -5.0258112635    0.1894980797    1.8087431347
O    -6.3489786173    -1.579939308    1.3793858285
C    -7.4839066973    -0.6871063446    1.2776754268
H    -7.6260973016    -0.1579715709    2.2215083335
H    -7.3203147245    0.0274678828    0.4690947936
H    -8.3324507005    -1.3324778023    1.0606843503
C    1.3124641291    4.5136866667    3.421478221
H    1.7816148413    5.1059229617    4.2133701013
H    1.9489979237    4.5605504492    2.5322173794
H    0.3425048015    4.9601939462    3.1835688381

H C 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).



