! 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    0.5237741694  -0.9845121911  -1.1575793490
O    0.2642457726   0.3049498763  -1.7777342472
O    0.1952146214  -2.1976787160  -1.8781910467
O    2.3665137231   2.5874970246  -2.5777485150
O    2.7858592677   1.8529573213  -0.5163359741
O    0.1562720851  -2.9838140696   1.0524401663
O   -2.9768342720   2.4454285138   1.1014795143
O   -4.9211724426  -0.0642450217   4.4903915633
N   -0.3279019138  -0.9047411817   0.2690601145
N   -1.4228937898  -1.7694228718   2.1178798996
N   -2.1868790589   0.3614548368   1.5917187618
N   -3.1631582365  -0.9177293281   3.3128002348
C    2.2458018157  -1.0588877290  -0.6535837548
C    3.0944045229  -0.8147663286  -1.8649311446
C    3.3108833898   0.4659196520  -2.3922484027
C    3.6069239781  -1.9165635157  -2.5395371972
C    4.0514485102   0.6118400609  -3.5617767042
C    4.3568332834  -1.7630121309  -3.6953417299
C    4.5829178977  -0.4949834951  -4.2051174824
C    2.7912061428   1.6855194236  -1.7113148991
C   -0.4836842115  -1.9576756135   1.1286990130
C   -2.2912077160  -0.7223304142   2.3420408913
C   -3.0489630321   1.3451859629   1.8267972884
C   -4.0188949069   0.0694691691   3.5365491879
C   -4.0187747036   1.2557906318   2.8103024955
C    1.8567962385   3.8107520205  -2.0487061051
C   -1.9644827727   2.5478177439   0.1022300165
C   -4.9445346760  -1.2669875465   5.2542303118
H    2.4102410435  -2.0543081009  -0.2425032649
H    2.3865697713  -0.3268347939   0.1377272420
H    3.4217003222  -2.9095028404  -2.1501329997
H   -0.9071191959  -0.0681303459   0.4374644627
H    4.2308270344   1.5960889387  -3.9727468047
H    4.7576438749  -2.6337308756  -4.1968337985
H    5.1666777483  -0.3635291173  -5.1062737736
H   -1.5290976092  -2.5546814448   2.7467364687
H   -4.7222942076   2.0522857680   3.0036324773
H    1.5652022654   4.4084891962  -2.9074375420
H    0.9824519042   3.6368750159  -1.4204499208
H    2.6121319331   4.3480111550  -1.4755070688
H   -2.0893337453   1.7963082004  -0.6780014509
H   -2.0872306771   3.5333875063  -0.3392740670
H   -0.9655194862   2.4746037976   0.5341232797
H   -5.1309179245  -2.1400187611   4.6287296298
H   -4.0161530567  -1.4122286286   5.8067588186
H   -5.7645020691  -1.1503689377   5.9580559838
*