! 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    1.7746225072  -0.9222995887  -1.4655550440
O    2.2116959449  -2.1995649522  -1.9766166679
O    1.8002908007   0.2400811090  -2.3221925292
O    2.1832615250   2.7492368687   1.3917488072
O    0.7659873919   1.7623357969  -0.0291906080
O    0.6139969427  -2.7410891624   0.5080621999
O   -3.0305817721   1.7173463858  -2.0112971428
O   -5.7658705508  -0.4907067006   1.0176549889
N    3.6398513293  -1.3656281774   0.5237963993
N    0.2145437306  -1.0353311567  -0.9330887438
N    4.2142506541  -0.8036155823   1.5766300176
N   -1.4589945773  -1.8510722494   0.4515275510
N   -2.2173868060  -0.0446657013  -0.8035208814
N   -3.6081619357  -1.1743259409   0.7302081986
C    2.6942771328  -0.5665124990  -0.0026835930
C    2.6623497106   0.5901115750   0.7639594675
C    3.6443915376   0.3716020417   1.7363634062
C    4.0881636676  -2.6882257933   0.1247948132
C    1.7657737588   1.7424892753   0.6459853342
C   -0.1551362402  -1.9322158906   0.0350690864
C    1.3848695023   3.9457793886   1.4107206697
C   -2.4662724440  -0.9765386030   0.0997989594
C    2.0783504436   4.9446575777   2.2999524415
C   -3.2198416806   0.7740538208  -1.1092836282
C   -4.5975498994  -0.3489559515   0.4197953810
C   -4.4668685923   0.6712273404  -0.5149891160
C   -1.7545075773   1.8363754182  -2.6372957395
C   -5.9241267810  -1.5280496114   1.9816736123
H    3.9426494339   1.0189831244   2.5456644498
H   -0.4540121096  -0.2948115590  -1.1879766061
H    4.5849327146  -2.6573905709  -0.8409755239
H    3.2555849651  -3.3832513069   0.0922887698
H    4.7973216598  -3.0132641094   0.8784209953
H    0.3865300205   3.7124602888   1.7865912080
H    1.2820256471   4.3320749203   0.3948236922
H    3.0698182939   5.1988951562   1.9243292634
H    1.4894585854   5.8614791883   2.3303092275
H    2.1752434811   4.5778022995   3.3220907736
H   -5.2805273455   1.3372741076  -0.7625377315
H   -1.8526701676   2.6530427742  -3.3476939309
H   -0.9758524727   2.0852516407  -1.9170534495
H   -1.4842383801   0.9297354786  -3.1799513465
H   -5.7625928881  -2.5138712826   1.5453929992
H   -5.2522189968  -1.3968557703   2.8301039005
H   -6.9525706070  -1.4535769921   2.3252965072
H   -1.7115129343  -2.5252531762   1.1625213409
*