! 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   -2.3760072080  -1.7062986466  -0.2095973178
O   -1.3587693494   0.5393416900   1.3455779049
O   -2.1085682390  -2.2515558911   1.1061908542
O   -3.1534416756  -2.4825877157  -1.1516068734
O    1.4996266620   1.8428787845   1.3526610999
O   -1.5535290017  -0.5296506509  -2.8152374416
O    2.7501918596  -1.4066321300   1.6636047587
O    4.8694260622   0.9438147711  -1.5246180426
N   -0.8595010925  -1.4259322010  -0.8440012928
N    0.6199286400  -0.3121217079  -2.2506666119
N    2.7746099273   0.3267247598  -1.8936889455
N    1.6479832181  -0.9428408893  -0.2682380856
N    3.8571369684  -0.2542425745   0.1215475984
C   -3.0825807743  -0.0961078727  -0.0995366977
C   -2.4726586851   0.8878464095   0.6950099069
C   -4.2410058359   0.1678653501  -0.8159842517
C   -3.0590300922   2.1515076737   0.7347203451
C   -0.7523444930   1.4555387262   2.2547042935
C   -4.8242850193   1.4202814045  -0.7471690273
C   -4.2234726185   2.4023278945   0.0250825420
C    0.2290030138   2.4017030477   1.5825502252
C   -0.6715389805  -0.7522474901  -2.0186379360
C    1.7180713416  -0.3157624740  -1.4368486224
C    2.3304724760   1.8656858841   2.4887654328
C    2.7353517195  -0.8585383817   0.4752455949
C    3.8143348685   0.3144456115  -1.0683126781
C    1.5683928538  -2.0477223557   2.1433740679
C    6.0452165982   0.9943104321  -0.7179218539
H   -4.6883960892  -0.6031138380  -1.4271260550
H   -2.6210816083   2.9555706250   1.3088918186
H   -0.0577463672  -1.4869446476  -0.2024519740
H   -0.2496201164   0.8337913396   2.9965356543
H   -1.5157144135   2.0184329876   2.7961790853
H   -5.7295776901   1.6272345984  -1.2999731857
H   -4.6599700383   3.3910742042   0.0766379009
H   -0.1596447677   2.7254659549   0.6133255136
H    0.3100891700   3.3022496483   2.2057498898
H    0.7386254038   0.1739407671  -3.1306167234
H    3.3221523161   1.5298419598   2.1889620939
H    2.4269572115   2.8784630813   2.8984565270
H    1.9807743535   1.2118425112   3.2959363630
H    1.8105083287  -2.3968615272   3.1429775651
H    1.2956836568  -2.9018179957   1.5237773240
H    0.7306577982  -1.3531062502   2.2023868672
H    5.8615666405   1.5072636011   0.2257939582
H    6.7718363823   1.5567518014  -1.2975960209
H    6.4369927591  -0.0023173842  -0.5174533008
*