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

SP

1 1
C    -3.2847691672    -1.9924492604    0.8452041046
C    -4.1712296432    -2.4542343356    2.0031069117
C    -5.5467207837    -1.7238394992    1.8649503518
H    -6.0795214962    -2.1633967236    1.0160015791
H    -6.122805142    -1.9558126704    2.7678517621
C    -5.4405009352    -0.2302641011    1.6657946529
C    -5.3189593091    0.6584651244    2.7423931902
H    -5.3524869511    0.2809971202    3.7605702385
C    -5.1837283332    2.0288091421    2.512530443
H    -5.1072564566    2.7125093439    3.3533859852
C    -5.4306628137    0.2899245612    0.366828515
H    -5.5376886741    -0.3903267154    -0.4730028345
C    -4.3961880523    -3.9731984607    1.8802191814
H    -5.0677454784    -4.3081783034    2.6777073851
H    -4.8423003239    -4.2292245582    0.9161672826
H    -3.4507063073    -4.5180758872    1.980621307
C    -3.5141943575    -2.1309897014    3.3519898317
H    -4.1656932317    -2.4722800989    4.1634223399
H    -2.5494473942    -2.6388398916    3.4478779056
H    -3.3441398213    -1.0596007801    3.4687712819
C    -0.3919600587    -3.5144928452    -0.7193782826
C    0.3419559369    -4.826607812    -0.4445758307
C    1.1079744369    -5.2223175113    -1.7482208481
H    1.7096611713    -6.1056261833    -1.506336558
H    0.3704640841    -5.5242802825    -2.4982118893
C    1.9766298295    -4.1236729468    -2.3143071011
C    3.2889853026    -3.9118585822    -1.8733721485
H    3.7242945106    -4.5763726359    -1.1325753607
C    4.0470123867    -2.8625189013    -2.3949181771
H    5.067336879    -2.715625965    -2.0561820936
C    1.4539197375    -3.2657202848    -3.288923173
H    0.4430618184    -3.4324340175    -3.6486813462
C    -0.7051352092    -5.9120766367    -0.1273460669
H    -1.4185927395    -6.0257380287    -0.9471923288
H    -0.1989040862    -6.8696916933    0.0333240695
H    -1.2600140065    -5.6637973074    0.7843850597
C    1.3131890702    -4.6751437818    0.7299488284
H    1.8184634592    -5.6305913036    0.9081026629
H    2.0678211588    -3.9148133495    0.5314955515
H    0.7829698595    -4.3908041333    1.6436318072
O    -2.2793379223    -1.2611458533    1.1467656452
O    -3.6022222996    -2.3477825106    -0.3303352332
O    -0.0176722176    -2.4773825515    -0.0691941153
O    -1.3235108367    -3.5265617218    -1.5794623249
Rh    -2.4073159448    -1.8199410185    -1.9338429415
C    -3.0606034879    0.9483048773    -1.6210533666
C    -3.7760526829    2.2741502307    -1.8872047544
C    -5.224044018    2.1513986842    -1.3105362312
H    -5.7889525868    1.4684201459    -1.9527558341
H    -5.6861801676    3.1411200775    -1.3988760269
C    -5.2840287233    1.659187313    0.116595497
C    -5.1654051185    2.5280249298    1.208821474
H    -5.075390086    3.5973778861    1.0403588922
C    -3.855776485    2.4924123655    -3.4100009551
H    -4.4026400263    3.4183428971    -3.6167921358
H    -4.3708408953    1.6639352404    -3.9024174547
H    -2.8535517621    2.5850697771    -3.8433832431
C    -3.023179893    3.4377181399    -1.2297984957
H    -3.5422514724    4.3760925303    -1.4519122204
H    -2.0014259174    3.5070041212    -1.6131494247
H    -2.973663395    3.3144726205    -0.1470136004
O    -2.1173887811    0.9695363211    -0.7622471155
O    -3.4496701006    -0.0823519668    -2.2493028646
C    -0.0853691008    -0.5202505307    -3.0949805748
C    0.8463452722    -0.0280895989    -4.20393958
C    1.5504510936    -1.2781794814    -4.8243431568
H    2.2967605122    -0.9032594282    -5.5337421482
H    0.8054901558    -1.8374590656    -5.3991531321
C    2.1924568626    -2.1982700065    -3.8121617806
C    3.5031433137    -2.0067510422    -3.3548287803
H    4.105271397    -1.2010425267    -3.7659247653
C    -0.0057951665    0.6597054209    -5.287956151
H    -0.7639636776    -0.0198756656    -5.6849175795
H    0.6411086398    0.9831775055    -6.1101281016
H    -0.5101810257    1.5446915165    -4.8837763994
C    1.883097952    0.9596406884    -3.6498411326
H    2.5077527809    1.321179016    -4.4738230538
H    2.5310833464    0.4937447461    -2.9052690719
H    1.3974457413    1.8202740731    -3.1804180557
O    0.2383816157    -0.2104982494    -1.8974514954
O    -1.1026054078    -1.2055521471    -3.4177266392
Rh    -0.9751539855    -0.6877637679    -0.3221877765
C    0.0109430235    0.4453474232    0.8500342297
C    -0.6365814581    1.2460913833    1.929536549
O    -0.5643864037    0.6011418062    3.0806763943
C    -1.2973083147    1.1752025651    4.216703404
O    -1.2174969481    2.3018667263    1.7394622691
H    -2.3482624626    1.2384991253    3.9242243305
H    -0.9140155427    2.1836933153    4.3866696976
C    -1.0679621912    0.2561736919    5.3947038954
H    -0.0035298792    0.1949328314    5.64124027
H    -1.6024689397    0.6491797389    6.2652164841
H    -1.4418422836    -0.7497554547    5.1831896634
C    4.1837052983    -0.9909182221    0.718236911
C    2.9110765869    -0.6032969004    1.150405545
C    2.2269390745    -1.2776902753    2.1508155343
C    2.8317172648    -2.3948058199    2.7338493486
C    4.0913876752    -2.8202222543    2.3121643445
C    4.7616664789    -2.1243590269    1.3103546377
I    2.0134863322    1.1575611483    0.2885422523
C    4.9241776877    -0.1872596462    -0.2839573874
O    6.0488220886    -0.7549297866    -0.7014865014
C    6.8259366479    -0.0060734231    -1.6653036827
O    4.5382028453    0.9126049778    -0.67338442
H    1.2496074828    -0.9538096575    2.4872400366
H    2.3045005941    -2.9301388301    3.5165687179
H    4.5538226569    -3.6894463169    2.7668017605
H    5.7464656475    -2.4359058164    0.9841921001
H    7.1323473382    0.9487084539    -1.2343112446
H    6.2335354062    0.1646816158    -2.5659780156
H    7.6893804895    -0.6321505545    -1.8801300587
C    0.6018693758    4.4508708357    -0.1432414143
O    0.7390715073    3.4176389648    -0.7917375059
O    -0.4383383493    4.6585979643    0.6621284948
H    -0.926289243    3.8068966066    0.7612634038
C    1.5970579046    5.5812176088    -0.1201373219
H    2.4188300243    5.3267942521    -0.7931365672
H    1.1161620583    6.4949602956    -0.4862756079
C    2.11277541    5.8374705286    1.3259328735
C    3.1067766881    6.9737166212    1.3207699736
C    2.9228442357    8.1266702519    1.9633620607
H    3.6622397319    8.9220051599    1.9298517323
H    2.0254186553    8.3167726028    2.5484274943
H    4.0161904989    6.8193832575    0.7409913664
C    2.6871952674    4.5723437898    1.9569072096
C    1.9733621722    3.9094244811    2.965257837
C    2.4966830359    2.7730236169    3.5885866423
C    3.7475675669    2.2805663403    3.211677333
C    4.4589858405    2.9204132178    2.1931641084
C    3.9298926311    4.0515637366    1.5673292826
H    4.5002658926    4.5355473035    0.779881061
H    5.4271266571    2.5393196939    1.8826054364
H    4.1609835241    1.4026167375    3.698905069
H    1.9308172536    2.2809454048    4.374629518
H    1.004784823    4.2946723552    3.2712079846
H    1.2490407463    6.1428676114    1.9237154387

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).


