%mem=42GB
%nProcShared=20
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

0 1
I    0.4747197733    -0.2329925609    0.1197488902
O    2.2827122213    -2.0598906291    -0.2566971131
O    4.5255328253    -2.1778475762    -0.3869175983
O    -0.5915255307    2.1597536144    -1.8599172836
O    -1.9493808868    3.2295881296    -0.3798580258
C    2.423760621    0.7301161375    0.2048070246
C    2.4987595582    2.09093115    0.4273109269
H    1.6051285679    2.6871171571    0.5690057381
C    3.7662643525    2.6832465525    0.4669495197
H    3.8430643743    3.7514387472    0.6413401768
C    4.9163123447    1.9141651145    0.2840638474
H    5.8941939657    2.3819213635    0.3158619077
C    4.8117746464    0.544657573    0.0593783423
H    5.6956419789    -0.0650880075    -0.0845856361
C    3.5518276507    -0.0708455295    0.0157575615
C    3.3924114814    -1.5214465753    -0.2207542399
C    4.4217233765    -3.60358253    -0.6249653282
H    3.8462882477    -3.7849810448    -1.5341450435
H    3.9390834643    -4.0859392811    0.2266018177
C    -0.5895650522    1.5431290215    0.4228109934
C    -1.0343852525    2.3251378596    -0.7414642347
C    -2.4716173111    4.0744631717    -1.4444642144
H    -2.9061019623    3.4263980876    -2.2096803502
H    -1.6359758315    4.6230058279    -1.8876311176
N    -1.1157716614    1.7363930765    1.6043031027
N    -1.5577603082    1.9190943387    2.6300673935
F    -2.3799943375    -0.7104632945    1.3042033433
F    -2.5635923842    -0.1894631526    -0.9412304474
P    -3.1515149751    -1.3947919089    0.0134335933
F    -4.4713016828    -0.5021331825    0.3307550361
F    -3.8726073886    -2.0684881831    -1.276492071
F    -3.6891651189    -2.5888622475    0.975490569
F    -1.7790801178    -2.2578563686    -0.2942961963
H    5.4483274967    -3.9455611243    -0.7373578748
C    -3.4982266022    4.9943310346    -0.8185915979
H    -3.9183022809    5.6472446684    -1.5903422445
H    -4.3139449692    4.4193019899    -0.3700714287
H    -3.0428852929    5.6210514608    -0.0454886584

H C N 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).
****

!  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).


