%mem=156GB
%nProcShared=36
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

0 1
C    3.9448325348    0.7758186025    -1.2048902422
C    4.784231158    1.3707843095    -2.3384598633
C    5.5339060613    2.6198485095    -1.7756266683
H    6.2988156546    2.2693927086    -1.0755008626
H    6.0525953595    3.0894237269    -2.6191788043
C    4.6387843507    3.6179681396    -1.0796618514
C    3.9889299169    4.6450169253    -1.7764960646
H    4.1596251111    4.7650361896    -2.8427333975
C    3.1411565016    5.5265377415    -1.1032228499
H    2.6523547909    6.3289450951    -1.6485155642
C    4.4201042876    3.5038203619    0.2978238072
H    4.9281528099    2.71834956    0.8483487793
C    5.8223314103    0.3194734173    -2.7771434927
H    6.4588131403    0.7385018048    -3.5638663151
H    6.4544902896    0.0160356223    -1.9388321856
H    5.3283306137    -0.5724427468    -3.1791925683
C    3.8973336102    1.7561820238    -3.5302443841
H    4.5228257461    2.1771362562    -4.324969673
H    3.3769725398    0.8801258515    -3.92872828
H    3.143533972    2.4951351493    -3.2519527563
C    2.7964143583    -2.6256869003    -0.6038868679
C    3.0044037148    -3.9313133701    -1.3739693977
C    2.9261598716    -5.1087166068    -0.3524328666
H    3.0214782189    -6.0366396538    -0.9278991153
H    3.7943572189    -5.0438143191    0.3104205822
C    1.6616287089    -5.1271257408    0.4737939574
C    0.5021080234    -5.7770469322    0.0327459457
H    0.5115555729    -6.3181254037    -0.9093297304
C    -0.6578461086    -5.7510659493    0.8078480525
H    -1.5397375992    -6.2819411387    0.4661035623
C    1.6252533128    -4.4588027372    1.703275087
H    2.5242081752    -3.9675681688    2.0613534833
C    4.4167143773    -3.898918983    -1.9924947809
H    5.18283641    -3.7770304682    -1.2225476844
H    4.6021048177    -4.8361997888    -2.5279148674
H    4.5098513578    -3.0745455814    -2.7085984023
C    1.9563826577    -4.0937890488    -2.4764611359
H    2.1214919564    -5.040942601    -3.0017112286
H    0.9432316057    -4.0932943617    -2.073543485
H    2.0271069871    -3.2818600445    -3.2037000108
O    2.6761372036    0.8072557605    -1.3527499637
O    4.5541039899    0.2974987057    -0.1995138684
O    1.7979278271    -1.8941892869    -0.925218144
O    3.6350461291    -2.3536476052    0.3070457854
Rh    3.4807799819    -0.5845201249    1.3379825096
C    2.2691075389    1.9244391265    2.0223975396
C    2.0960386449    3.2403863697    2.7877902681
C    3.318386093    4.1553309102    2.4620005034
H    4.2083389693    3.7083500349    2.9158557244
H    3.1410752566    5.1134414437    2.9639518318
C    3.5606334631    4.3670041227    0.986227347
C    2.9259565822    5.389121466    0.2693005122
H    2.2746572536    6.0869069576    0.788409788
C    2.0990751228    2.9219535111    4.2962433927
H    2.0005373999    3.8515938367    4.8669966634
H    3.0258039292    2.4244396265    4.5931294045
H    1.2568171852    2.2714323444    4.5582846249
C    0.7803363032    3.9262128374    2.40703997
H    0.7000636859    4.8830204508    2.9341599169
H    -0.0665025209    3.3032050461    2.6990436447
H    0.7092842389    4.1054199239    1.3341714435
O    1.3958051118    1.6434236095    1.1384412163
O    3.2710729502    1.2034705468    2.3191537638
C    0.9911789853    -1.4945151765    2.5389212366
C    0.0753331023    -2.1090834509    3.6005152642
C    0.4667315476    -3.6104713746    3.7708954071
H    -0.2383489533    -4.0454621579    4.488404482
H    1.4627508998    -3.6545515477    4.2231996666
C    0.4634851162    -4.3999401883    2.4820959056
C    -0.6823708716    -5.061525259    2.0214291937
H    -1.5880613302    -5.0505422132    2.6218927525
C    0.3207198862    -1.3683732649    4.9297932949
H    1.3698309098    -1.4318016889    5.2303013877
H    -0.2979310445    -1.8124268448    5.7169857652
H    0.0488442964    -0.3102389052    4.8400394774
C    -1.3976027639    -1.9695038439    3.1905733726
H    -2.0345427467    -2.356540911    3.9940198115
H    -1.6206427669    -2.5244104681    2.2770269801
H    -1.6584645569    -0.924551159    3.0083845762
O    0.4197602183    -1.0808283189    1.4764859293
O    2.2381960535    -1.4341368924    2.7691672472
Rh    1.471634267    -0.0999008105    0.0334455678
C    -0.1307559847    0.4081461148    -0.8785435604
C    -0.2430571485    1.5849673414    -1.7758759665
O    -0.2794479843    2.7687412753    -1.2133968663
C    -0.2225276815    3.9179240852    -2.1306041209
O    -0.1446853109    1.3339022231    -2.9689617098
H    -0.9474978006    3.7414050306    -2.92327347
H    0.7883826527    3.9427346548    -2.5446631983
C    -0.541640918    5.1550282619    -1.3241680708
H    0.1727223869    5.2866678634    -0.5084224185
H    -0.4775187564    6.0280413434    -1.9823133464
H    -1.5546909974    5.1060585717    -0.9204282617
C    -2.0264801673    -3.5180248694    -2.1914511029
C    -1.4876519765    -2.2250961236    -2.2375826443
C    -0.7154586955    -1.7824466026    -3.3001361007
C    -0.4602822298    -2.6659098879    -4.3538233796
C    -0.9646048543    -3.9651408746    -4.3308524487
C    -1.7399592086    -4.387573954    -3.2556450201
I    -1.9602945156    -0.8213928382    -0.6508998175
C    -2.9423393484    -3.931004748    -1.1029250026
O    -3.3013029824    -5.2118868609    -1.1568566153
C    -4.2581632995    -5.6389949154    -0.1621044523
O    -3.3584590131    -3.1547006356    -0.250269077
H    -0.3281172771    -0.7717691752    -3.3311143683
H    0.1386764058    -2.3233311386    -5.191502507
H    -0.7619248602    -4.6461455165    -5.1503615764
H    -2.1533813831    -5.3883791059    -3.2307359383
H    -5.1885367489    -5.0793247996    -0.2770678175
H    -3.8541576308    -5.4800257164    0.839431053
H    -4.4156496909    -6.6984885232    -0.3545980527
C    -2.2257179826    2.2520645549    1.6421190963
O    -1.6561656726    1.2515214746    1.220810447
O    -2.6086421949    3.267726518    0.8738866039
H    -2.5333560931    2.9996330938    -0.072748598
C    -2.6420575831    2.4111791274    3.0823067627
H    -2.1487347546    1.6296982928    3.6648972161
H    -2.3372233074    3.3897335948    3.4651163285
C    -4.1961366636    2.2835987913    3.1975449194
C    -4.5936019078    2.2176752695    4.6495264086
C    -5.3229305685    3.1463089612    5.2680245858
H    -5.5822824004    3.0614974329    6.3198082187
H    -5.6903230317    4.0254888302    4.7426454584
H    -4.2381123858    1.3536698643    5.2105097582
C    -4.6845272833    1.1023022629    2.3693981462
C    -5.1865516734    1.3391806281    1.084740842
C    -5.5384297941    0.2817942759    0.244903074
C    -5.401672372    -1.03365938    0.6889005376
C    -4.9013685976    -1.2824105824    1.9706998475
C    -4.5442431641    -0.2226727115    2.8042808188
H    -4.1390116404    -0.434835585    3.7890625722
H    -4.7724094419    -2.3050463073    2.312207165
H    -5.6576786841    -1.8631563117    0.0383752996
H    -5.8832706731    0.4970475241    -0.760641104
H    -5.2687330583    2.3553837624    0.7174668485
H    -4.622768595    3.1932900017    2.7634403672
F    -2.9754513391    2.1399775642    -1.5072344942
P    -3.9990070703    2.7328189399    -2.6988086301
F    -4.9799320189    3.310373682    -3.8518128436
F    -2.808966862    2.4881854199    -3.7872048271
F    -4.5356505808    1.2110587372    -2.9400377589
F    -5.1471715178    2.9616448929    -1.5632533359
F    -3.4104091532    4.2272823119    -2.3937409252

C H O F P 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).


