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

SP

1 1
C    -3.4690997401    -1.419703795    0.7237361856
C    -4.548794629    -1.8381487217    1.7275427531
C    -5.9047731057    -1.2188001535    1.2633867495
H    -6.2127191696    -1.7264351292    0.3443003072
H    -6.6468987461    -1.4578504781    2.0336495216
C    -5.8547468904    0.2707161148    1.0175854041
C    -6.053589868    1.2019679339    2.0452138269
H    -6.2967426802    0.8566616494    3.046287032
C    -5.9621325993    2.5704348975    1.7837431776
H    -6.1339130088    3.2857364993    2.5833447354
C    -5.5727947719    0.7460951766    -0.2677594356
H    -5.4279032018    0.0324529185    -1.0722602393
C    -4.6667157359    -3.3751399604    1.6962052189
H    -5.4515981494    -3.6979897808    2.3885843448
H    -4.916399603    -3.729844225    0.6931174257
H    -3.7261796784    -3.8457466308    2.0051053744
C    -4.1986106671    -1.3765496155    3.1469914661
H    -5.016981894    -1.6369954522    3.8267940906
H    -3.2954418489    -1.8795851219    3.5003728871
H    -4.0319821607    -0.2986822508    3.1964238233
C    -0.3125434433    -2.9471187341    -0.3461457043
C    0.3941342639    -4.247862439    0.046024816
C    1.0763536873    -4.8374049678    -1.2264008254
H    1.5729004341    -5.7662576449    -0.9234860398
H    0.2931592734    -5.102478656    -1.9429221654
C    2.0691854425    -3.9025189308    -1.8771642666
C    3.427895233    -3.9280449375    -1.5396798498
H    3.791704614    -4.6593190781    -0.8229321111
C    4.3184580486    -3.0327599625    -2.13295273
H    5.3720994119    -3.0825050933    -1.8813860858
C    1.6329258173    -2.9636525605    -2.8198775191
H    0.587900124    -2.953996323    -3.1074905763
C    -0.6870555836    -5.2325777288    0.5382121875
H    -1.4341474182    -5.4176258189    -0.2380837065
H    -0.2200556788    -6.1848685758    0.8113450687
H    -1.1988015833    -4.8394458512    1.4243295718
C    1.4248045395    -4.009612552    1.1525200016
H    1.9040157711    -4.9584969405    1.4170340079
H    2.1997729154    -3.3096078547    0.8375707628
H    0.9496964238    -3.6037727546    2.0470696627
O    -2.499900059    -0.7095496689    1.1574394879
O    -3.6154922345    -1.8043143626    -0.4765309845
O    -0.0100338428    -1.8841611797    0.2948911641
O    -1.1652352168    -3.01853137    -1.2834817266
Rh    -2.1786545378    -1.3275353253    -1.8807899168
C    -2.8418706634    1.5000125603    -1.7104469658
C    -3.5659621096    2.7723375178    -2.1663622731
C    -5.0968154421    2.5575501252    -1.9419933203
H    -5.443115798    1.8097792461    -2.6616369436
H    -5.5919903809    3.5036620195    -2.1887997104
C    -5.4625713612    2.1129102903    -0.5457762978
C    -5.666579506    3.0255742675    0.4973430892
H    -5.6109160374    4.0925162848    0.2996894572
C    -3.3066309606    2.9597635103    -3.6749078149
H    -3.8386307926    3.8485816456    -4.0306777758
H    -3.6513764001    2.0930913999    -4.2438365968
H    -2.2379236429    3.1010533085    -3.8734634233
C    -3.0769212019    4.007583857    -1.4071261225
H    -3.6490552229    4.8838736658    -1.7298054839
H    -2.0237987013    4.1975112059    -1.6268128272
H    -3.1980418178    3.895726641    -0.3282162478
O    -2.0281050185    1.5736288551    -0.7236973246
O    -3.1134660259    0.4423151085    -2.3536663302
C    0.3203734722    -0.0763727628    -2.7191995325
C    1.4335770419    0.3002685482    -3.7008883637
C    1.9739746815    -1.0017137297    -4.3684311942
H    2.7637516293    -0.6983121135    -5.0650999582
H    1.1657287585    -1.4393831899    -4.9621495613
C    2.5049760907    -2.0330969781    -3.3983074903
C    3.8601798901    -2.0823050654    -3.046875173
H    4.5581581021    -1.3864491838    -3.5050940002
C    0.8041568862    1.1949084145    -4.7895352526
H    -0.0104041016    0.6769401664    -5.303163708
H    1.5660027097    1.4692183632    -5.5270591711
H    0.4071964903    2.1182752816    -4.3518041354
C    2.5623332663    1.0596049732    -2.9915069674
H    3.3318146273    1.3295762508    -3.7234731918
H    3.0285105991    0.4608243688    -2.206828327
H    2.1864602219    1.9786493685    -2.5335749666
O    0.4303275942    0.3517454529    -1.5212302598
O    -0.6438891472    -0.7752812981    -3.1576110755
Rh    -0.9895755954    -0.1265065103    -0.1270014008
C    -0.0266632752    0.8832854722    1.3410312522
C    -0.4628788596    0.5775890821    2.7356654302
O    -0.0581215776    -0.5812491333    3.1833662534
C    -0.6611662768    -1.1007331325    4.4191418718
O    -1.2784853839    1.2988515754    3.331299329
H    -1.6770798513    -0.7150927442    4.482434813
H    -0.0721256033    -0.700810714    5.247999249
C    -0.6146259526    -2.6106546695    4.3420177243
H    0.4122052887    -2.9811802183    4.282016702
H    -1.0771992283    -3.0256363569    5.243029065
H    -1.1677209503    -2.9694467148    3.4692521396
C    4.6363446382    -1.584799755    1.395646337
C    3.461695865    -1.0643191935    1.9651467666
C    2.9099301869    -1.598861494    3.1208414212
C    3.5020360978    -2.7216066749    3.7038567856
C    4.6339863665    -3.2969088506    3.1295178568
C    5.2000426169    -2.7227531782    1.9954858538
I    2.4666455017    0.6158405884    1.0428121257
C    5.3380631108    -0.9171766842    0.2659598056
O    6.4291454923    -1.5784180364    -0.132579176
C    7.1920716014    -0.9509398384    -1.1841783576
O    4.9889743674    0.1469103939    -0.2222686775
H    2.0210480948    -1.165546533    3.5517359703
H    3.0679382191    -3.1419052711    4.6054042691
H    5.0888835734    -4.1755352404    3.5738863353
H    6.1042400103    -3.1348484352    1.5651207853
H    7.5639868387    0.0192381738    -0.8482571383
H    6.570120528    -0.81780851    -2.0712873478
H    8.0157348008    -1.6331971913    -1.3862105327
C    -0.6624130098    3.2826621062    1.1708161483
O    0.162951782    2.2810901636    1.0720690958
O    -1.7056440279    3.2667691211    1.8945320809
H    -1.7082007731    2.419226113    2.5188708875
C    -0.2668754396    4.5212356935    0.4559233687
H    -0.0074135683    4.2656608293    -0.5730799813
H    -1.1276964002    5.1891566292    0.4536348536
C    0.9341114703    5.2426371422    1.1529818074
C    1.0363853653    6.640660762    0.584577521
C    0.8617675324    7.749771965    1.3017226795
H    0.9573920894    8.7351578391    0.8549566512
H    0.6220176741    7.7127523488    2.3620799698
H    1.2821338391    6.7027351851    -0.4750527034
C    2.2627008109    4.516549017    1.000340301
C    3.0895420353    4.3486155374    2.1172020829
C    4.3589602999    3.7812842638    1.9874394575
C    4.8179917238    3.3715136711    0.7347456022
C    3.998703769    3.5304651717    -0.385983646
C    2.7325858628    4.0999918465    -0.2541600349
H    2.1153049557    4.2228415438    -1.1398113216
H    4.3417449788    3.2017974492    -1.3618879235
H    5.7985619123    2.9189683842    0.6301955645
H    4.9873563414    3.6612158159    2.8651391838
H    2.7408672098    4.6769519437    3.0929603638
H    0.7005874176    5.3269603139    2.219877644

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).


