! 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   -2.2132068356  -1.5017558926  -0.2526438776
O   -1.6165461612   0.8894860141   1.3218315528
O   -1.9783604978  -1.9923543805   1.0912900656
O   -2.8156492481  -2.3842610991  -1.2298674912
O    1.1268159189   1.4828598145   2.0879126800
O   -1.3349966772  -0.1949989512  -2.7821509132
O    2.9818915697  -1.6140678057   1.5470327372
O    5.2900248509   0.6182244702  -1.5148639113
N   -0.6981873793  -1.0482294212  -0.7754471468
N    0.8451502041  -0.0678998933  -2.2068270852
N    3.0738600343   0.3007039816  -1.9143336957
N    1.8616732393  -0.8828812739  -0.2887061911
N    4.1566746494  -0.4966929668   0.0273740020
C   -3.1301918172  -0.0003102968  -0.2245011618
C   -2.7337573106   1.0545703780   0.6118172127
C   -4.2621678687   0.0954652370  -1.0210410909
C   -3.5185937404   2.2063429077   0.6305678112
C   -1.2214260886   1.9231912371   2.2159030634
C   -5.0332160835   1.2436242921  -0.9889522592
C   -4.6538059212   2.2888969025  -0.1610134908
C    0.0225340927   1.5136031758   2.9543421369
C   -0.4708244252  -0.4344200740  -1.9707253324
C    1.9589017814  -0.2275794257  -1.4351265332
C    2.3482061433   1.4760227974   2.7837396958
C    2.9897774018  -0.9842136642   0.3992398290
C    4.1331052208   0.1316650219  -1.1392747434
C    1.7514280613  -2.1548828005   2.0304086928
C    5.3768279495   1.3237462338  -2.7526844049
H   -4.5439651469  -0.7251860774  -1.6652972389
H   -3.2577394474   3.0487280935   1.2550825398
H    0.0991478735  -1.1825762222  -0.1403280186
H   -2.0101705267   2.1064753362   2.9519243143
H   -1.0399454846   2.8542732247   1.6693889122
H   -5.9172287815   1.3199176941  -1.6061124142
H   -5.2464296202   3.1936179145  -0.1275393323
H    0.1660124293   2.2588584295   3.7495747884
H   -0.1280987630   0.5465130627   3.4544186687
H    0.9916219052   0.4184832524  -3.0824855714
H    2.4668588080   0.5958402556   3.4265523782
H    3.1576554934   1.4833274796   2.0541895294
H    2.4610215437   2.3656636145   3.4165251002
H    0.9875885429  -1.3851260416   2.1391548398
H    1.9785909609  -2.5695781310   3.0083966754
H    1.3847508456  -2.9512339687   1.3820875766
H    5.1261100449   0.6822009138  -3.5970143828
H    6.4134031303   1.6384133367  -2.8358366904
H    4.7315964954   2.2016767604  -2.7600824696
*