! 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    1.7934733834  -0.9018623185  -1.4727982605
O    2.2660127938  -2.1571585853  -2.0063086453
O    1.8105952161   0.2810271902  -2.3010993100
O    2.1175182348   2.7293460639   1.4424805368
O    0.7163598802   1.7345172770   0.0106771278
O    0.6190680957  -2.7822106483   0.4469853900
O   -2.9896559497   1.7331174278  -2.0097105601
O   -5.7117065282  -0.4261411804   1.0665289646
N    3.6242142241  -1.3625686259   0.5444708462
N    0.2255248292  -1.0564704641  -0.9741081019
N    4.1770521070  -0.8112884513   1.6142180120
N   -1.4529417436  -1.8898820760   0.3923029114
N   -2.1979621379  -0.0604247215  -0.8354310652
N   -3.5813570419  -1.1667615820   0.7211136162
C    2.6801137623  -0.5637356976   0.0145753371
C    2.6264664664   0.5813588358   0.7971553216
C    3.5954565082   0.3572862063   1.7812946054
C    4.0880583979  -2.6765004796   0.1345462998
C    1.7156498538   1.7233930581   0.6867447747
C   -0.1465536266  -1.9663251690  -0.0195782848
C    1.3000065624   3.9128436512   1.4735410616
C   -2.4485114104  -0.9917180512   0.0680501196
C    1.9916850774   4.9248854875   2.3493793452
C   -3.1839694591   0.7884623295  -1.1101296904
C   -4.5544150987  -0.3111384730   0.4421395553
C   -4.4177117987   0.7155196289  -0.4849200300
C   -1.7313884268   1.8099090264  -2.6772218712
C   -5.8779446066  -1.4706779451   2.0213719288
H    3.8753616052   0.9952820567   2.6045241467
H   -0.4491794930  -0.3173543388  -1.2211626385
H    4.6117814701  -2.6267540840  -0.8161096544
H    3.2589814955  -3.3727441480   0.0658957301
H    4.7764871069  -3.0139684789   0.9018191697
H    0.3124525721   3.6627307386   1.8667793238
H    1.1732915191   4.2965055345   0.4593991075
H    2.1146656543   4.5612586675   3.3699379087
H    2.9709599753   5.1971577249   1.9548365265
H    1.3865698767   5.8306840532   2.3902739371
H   -5.2184449038   1.4062152422  -0.7057632205
H   -0.9204059946   2.0240385369  -1.9819158044
H   -1.5140327085   0.8982159269  -3.2350781374
H   -1.8220822442   2.6358723715  -3.3778366523
H   -5.7755171862  -2.4552588433   1.5646154879
H   -5.1699411940  -1.3821308898   2.8455072657
H   -6.8887208034  -1.3582505045   2.4048291804
H   -1.7068975719  -2.5704777664   1.0965644884
*