! 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
S    2.2259252802   0.7235934837   1.7901113797
S    2.3039603335  -0.6670455414  -0.7631084218
O    2.3165759625   2.1201374348   2.1622934885
O    0.9415408565   0.0546550767   1.8114219709
O    2.2872318365  -1.8897186511   0.0043728386
O    3.0933012065  -0.5665247857  -1.9623678003
O    1.0450963910   1.6552572132  -2.0915758736
O   -5.4096555451   0.8068443285  -0.1942528026
O   -2.4512760969  -2.5964307061   0.9083981972
N    2.7932971963   0.6140378002   0.2007633046
N    0.7182885775  -0.3595391982  -1.0836488459
N   -1.0564068687   1.0697913696  -1.5093909306
N   -3.2325854206   0.9353124741  -0.8639074489
N   -1.7374966318  -0.7991291853  -0.3061637946
C    3.9343763454   1.4314406956  -0.2276641993
C    3.3989262466  -0.1969936836   2.7377121535
C    0.2955641453   0.8441333284  -1.5983988256
C   -2.0461296784   0.3597858085  -0.8615055791
C   -4.1996504438   0.2822173077  -0.2349527819
C   -2.7140696574  -1.4418465984   0.3272271881
C   -4.0024560486  -0.9399720231   0.3981376710
C   -5.6364297250   2.0671301557  -0.8198891556
C   -1.1170973560  -3.0987129716   0.8753111763
H    3.7450307102   1.8475040100  -1.2122366540
H    4.8620738855   0.8631892448  -0.2324924862
H    4.0382231162   2.2651441002   0.4604327095
H    3.0955894204  -0.1421061365   3.7829430217
H    3.4041536550  -1.2326989719   2.4072718370
H    4.3868207403   0.2448119655   2.6231994665
H   -1.3566023672   1.9485704080  -1.9111190209
H   -4.7969246321  -1.4601410995   0.9129995274
H   -5.4578025080   2.0225269884  -1.8943731028
H   -6.6833031809   2.2977201328  -0.6405838420
H   -5.0169335324   2.8515963202  -0.3849999311
H   -0.4218543559  -2.4242866519   1.3762706960
H   -1.1444232811  -4.0404867334   1.4170817119
H   -0.7827731776  -3.2905347624  -0.1449864044
H    0.0068650627  -0.9276983962  -0.5937326461
*