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

SP

0 1
C    -1.0054401839    2.419347182    1.5625776503
C    -0.8262042085    3.4090145845    2.7190239177
C    -0.6722258236    4.8404270649    2.1152209013
H    -1.6304527093    5.1243187018    1.6687881113
H    -0.4857373525    5.5240758434    2.9517259349
C    0.4204823526    4.966629175    1.0792102456
C    1.739306093    5.2802679398    1.4324896294
H    1.9847554751    5.4793831576    2.4721602765
C    2.7339551883    5.3515407465    0.4557029055
H    3.751306717    5.6081435345    0.7382894121
C    0.1280195798    4.7382497069    -0.2705603688
H    -0.8923353799    4.5043010394    -0.5555947595
C    -2.0998337621    3.3719387249    3.5867469579
H    -2.0094948137    4.0924651273    4.4071399198
H    -2.9853091644    3.6221212803    2.9964380426
H    -2.2450506582    2.3770437555    4.0231355087
C    0.3947377616    3.038115863    3.5710104539
H    0.5070493528    3.7659077057    4.3826523951
H    0.2721561133    2.0448509262    4.0128301952
H    1.3128324918    3.0272761435    2.9805390549
C    -2.6910349274    -0.8411316705    1.2944108876
C    -3.4975033594    -1.6959865196    2.2797383067
C    -4.6839572298    -2.3608864876    1.5161935593
H    -5.2474873099    -2.9504210463    2.2486752855
H    -5.3448678968    -1.5654180735    1.1588223552
C    -4.2683575585    -3.2363774079    0.3555083648
C    -4.0847761264    -4.6169510747    0.5067577472
H    -4.2767818951    -5.0823153023    1.4700521891
C    -3.6672314987    -5.3964383576    -0.5735855113
H    -3.5373071914    -6.4679468335    -0.448767902
C    -4.0347390189    -2.666544462    -0.9019726407
H    -4.1959046533    -1.6033708852    -1.0352086218
C    -4.0675628385    -0.7463238505    3.3540765777
H    -4.7013906277    0.0213076723    2.9017904295
H    -4.6656658163    -1.3168384066    4.0730727273
H    -3.2590976641    -0.2494484001    3.9025945096
C    -2.614487781    -2.7603055968    2.9415142177
H    -3.2137779972    -3.3422099426    3.650673972
H    -2.1987772335    -3.4457412811    2.2001307566
H    -1.7841687465    -2.3005493295    3.4844326115
O    -0.1194805402    1.5137492141    1.4356109862
O    -2.0184834654    2.572427287    0.8111286734
O    -1.4361169501    -1.0527347702    1.2239666777
O    -3.334060626    0.0286982475    0.6277169005
Rh    -0.2700701892    0.0915719036    -0.0408512963
Rh    -2.3314488942    1.2275254109    -0.7284665832
C    0.0890331331    2.1381297788    -2.08131483
C    0.9001605555    2.9690567654    -3.0821603719
C    0.7534970847    4.4744815461    -2.6951175119
H    -0.2833590658    4.7712615469    -2.8814909669
H    1.3863244835    5.0471023733    -3.3833355348
C    1.1150492905    4.7885406319    -1.2617952135
C    2.426230256    5.1047370978    -0.8833990015
H    3.2038626988    5.1696816018    -1.6397507125
C    0.2987222074    2.7559470169    -4.4853718841
H    0.8438762843    3.3615523849    -5.2176842732
H    -0.7556063043    3.0431857849    -4.508270535
H    0.3770299034    1.7051375868    -4.7876864946
C    2.3750867595    2.5464036298    -3.0813138879
H    2.9312460372    3.1631473105    -3.7961605229
H    2.4798001567    1.4989823008    -3.380714451
H    2.8281330904    2.6640881601    -2.0947137804
O    0.7329002772    1.3040843349    -1.3628003233
O    -1.1638265434    2.3384728735    -2.035223637
C    -1.6541437171    -1.1238311148    -2.3102820211
C    -1.8543691048    -2.1577191815    -3.4253051997
C    -3.2904915379    -2.7540248388    -3.3099865553
H    -3.4071999529    -3.4707856464    -4.1311291667
H    -4.0070968429    -1.9445673304    -3.4789546864
C    -3.5879249591    -3.4271029193    -1.9891833297
C    -3.4107691877    -4.8053533023    -1.8119380056
H    -3.0801896076    -5.4167293421    -2.6475440807
C    -1.734570857    -1.4132796249    -4.7716847943
H    -2.4837753979    -0.6205865325    -4.8491068494
H    -1.8808913417    -2.1165123991    -5.5988837347
H    -0.7412629277    -0.9624729811    -4.8803978336
C    -0.7969131575    -3.2663590298    -3.347913551
H    -0.9822895651    -4.0025213416    -4.1381517169
H    -0.8210280728    -3.7790881578    -2.3837884762
H    0.2080217615    -2.8585975302    -3.4910345899
O    -0.6290225597    -1.2576967354    -1.5662797474
O    -2.5175745916    -0.1962194515    -2.2177271049
O    2.3071177897    0.133604903    1.2165218606
C    3.4091756717    -0.1581193414    2.0910069916
O    3.4979639432    0.5093727715    3.0771358679
C    4.435767598    -1.1253054506    1.5609987931
H    5.3905409663    -0.8079635925    1.9875245228
H    4.215475217    -2.1144061059    1.9748574771
C    4.5411078923    -1.1916404844    0.0130124651
C    5.8368037045    -1.8708580823    -0.4092689415
C    6.7015941516    -1.2277390266    -1.3013426803
C    7.8864837873    -1.842016943    -1.710390576
C    8.217706022    -3.1114649232    -1.2331625368
C    7.3576021668    -3.7624168813    -0.3455585288
C    6.174249613    -3.1465677794    0.0624510855
H    5.5157616918    -3.6658148525    0.7536785826
H    7.6074327779    -4.7502170633    0.0305575759
H    9.1393376546    -3.5907469072    -1.5498415699
H    8.5494730938    -1.3278112573    -2.4001203798
H    6.4459700623    -0.2397195181    -1.6751288105
C    3.3645748865    -1.9202960549    -0.572536841
C    2.4050731032    -1.3389867958    -1.3257389795
H    1.5735189657    -1.9065342094    -1.7252549575
H    2.4735911157    -0.2988684753    -1.6284496948
C    1.4410240703    -0.7305111145    0.7175710096
C    1.3604868969    -2.0512129096    1.4630291902
O    1.7024725583    -2.1506042771    2.6309686842
O    0.7985943787    -3.0042891596    0.7386758821
C    0.5837151687    -4.2844357725    1.3919145728
C    -0.1558792587    -5.160323959    0.4048756823
H    -0.347791522    -6.1394223194    0.8557597812
H    -1.1146912264    -4.7133023813    0.1309911855
H    0.4353679488    -5.3076221361    -0.5046338832
H    1.560129035    -4.6942179146    1.6679965067
H    0.0102835289    -4.1089989373    2.3044575888
H    3.2863820328    -2.977993671    -0.3271429803
H    4.5489702249    -0.1681732033    -0.3748657639

C H O 0
cc-pVTZ
****
! 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).
****

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).


