! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
I    4.9017251235   0.8121502244  -0.5644086561
S   -0.0971778525  -0.6761109262   1.7593578031
O   -0.7456112862  -1.9594038389   1.9437888089
O    0.6360541151  -0.0684520745   2.8456403308
O   -0.5147698826  -3.5732533670  -1.0836916872
O   -1.7042813438  -1.6882693171  -0.9017049497
O   -0.0261805793   2.1672751296   0.9420699517
O   -5.5309504773  -0.8781506566   0.6229706114
N   -1.3259269968   0.3377866587   1.2871719713
N   -2.2026583470   2.2789155650   0.3562033412
N   -4.2756652718   2.7031962131  -0.4842945749
N   -3.8292518811   0.6269920035   0.5199851626
N   -5.9630306640   1.0706547006  -0.3565249162
C    0.9833885237  -0.7840640755   0.3509767866
C    0.6667896312  -1.6048073676  -0.7310621562
C    2.1888158949  -0.1041279888   0.4164675003
C    1.5958054774  -1.7331071416  -1.7534191254
C    3.0868519432  -0.2286250602  -0.6337443493
C    2.7978836147  -1.0426224381  -1.7164467718
C   -0.6566290406  -2.2801958769  -0.8904139800
C   -1.1046630591   1.6236036638   0.8770049606
C   -3.4793430630   1.8443818749   0.1267413868
C   -5.5119734447   2.2646893470  -0.7093597544
C   -5.0819697576   0.2963919080   0.2587649051
C   -1.7010814816  -4.3348174974  -1.3291903868
C   -6.4462254685   3.1949370373  -1.3963661016
C   -4.6553264506  -1.7766624287   1.3057859064
H    2.4255297380   0.5065974189   1.2753719890
H   -2.2525980297  -0.0727545022   1.1162756878
H    1.3819354099  -2.3631838605  -2.6062556304
H    3.4946719315  -1.1532706286  -2.5356396900
H   -2.0121971629   3.2237586545   0.0459978465
H   -2.2292529898  -3.9753613902  -2.2113365710
H   -2.3680481687  -4.3105862908  -0.4679620049
H   -7.3643951787   2.6910297655  -1.6860833788
H   -6.6992682815   4.0217756900  -0.7299781514
H   -5.9758161840   3.6292276163  -2.2780416876
H   -5.2583813341  -2.6488778123   1.5419653113
H   -3.8241840934  -2.0793943014   0.6695440141
H   -4.2779198943  -1.3438349448   2.2323351988
H   -1.3684138937  -5.3546768256  -1.4962989187
*