%mem=20GB
%NProcShared=12
#B3LYP/GenECP EmpiricalDispersion=GD3BJ SCRF=(PCM,Solvent=Dichloromethane) SCF=XQC 

Single Point

0    1
I    2.4436967751    -1.2994199112    -0.0922240542
O    -0.718074243    -1.0688788769    0.526739776
O    -1.8572407803    0.49838056    -0.6277334749
C    1.6950009905    0.7202026944    0.0515631941
C    2.6678543661    1.7175678105    0.1129913363
H    3.718684117    1.4531553483    0.1213930857
C    2.2874094092    3.0595424656    0.1601003732
H    3.0524273308    3.82780733    0.2167002748
C    0.9369085558    3.4053742684    0.1274015381
H    0.6341573949    4.4469391931    0.1595725998
C    -0.0261432716    2.4052334223    0.0499945414
H    -1.0784630341    2.6614785835    0.0225699428
C    0.3303411291    1.0446121472    0.020945511
C    -0.7672676423    0.0298355161    0.0107816508
C    -3.0007801177    -0.376038749    -0.6224092238
H    -2.760971968    -1.316266426    -1.1241176385
H    -3.778416673    0.1610344796    -1.163931534
H    -3.3166642683    -0.5827090356    0.4029290113

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).
****

!  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).


