! 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   -1.6816774538  -1.3879607810   0.5968353857
O   -0.5659378999  -0.7505513321  -0.4246876343
O   -1.4220474144  -0.8439679337   1.9071908441
O   -1.5905154849  -2.8029086124   0.3461832900
N    1.7171670396   2.4159043063   0.6200446451
N   -0.2912576235   1.4965418727  -0.2244770011
N   -3.1262076904  -0.8601333866   0.0688178317
N   -0.0005865685   3.7721583211  -0.0399822006
C    1.9972518139  -1.3497205316   0.6933024651
C    2.5801873170  -1.9392044860  -0.5919758926
C    1.4662972234   0.0417797581   0.5128763326
C    3.0739774389  -3.3676315266  -0.4067010743
C    2.2031985310   1.2003801529   0.8086125366
C    0.2166088496   0.3083964509  -0.0166031889
C    3.6360062614  -3.9668857373  -1.6862789753
C    0.4825727581   2.5274130317   0.1172264881
C    3.5848621715   1.1104548217   1.3723007872
C   -1.2324350610   4.0934028614  -0.7225062533
C   -3.5653923683  -1.3413554285  -1.2378558726
C   -3.4805932925   0.5310503733   0.3339694590
C   -1.0970807352   4.1480707037  -2.2355511186
H    1.2134147728  -2.0123616329   1.0676516697
H    2.7632452215  -1.3517001784   1.4713793495
H    3.4024575142  -1.3070222713  -0.9431833856
H    1.8210911702  -1.9166202101  -1.3796086683
H    3.8383338538  -3.3911105412   0.3762008568
H    2.2493222656  -3.9894416455  -0.0446360927
H    3.9772386837  -4.9915993981  -1.5315017248
H    2.8845114344  -3.9887351734  -2.4781543152
H    4.4864443724  -3.3911044359  -2.0571099018
H    4.0290940119   2.1002774437   1.4475889846
H    4.2319524623   0.4871809339   0.7534596421
H    3.5731581205   0.6668788423   2.3698950531
H    0.6552280364   4.5184119624   0.1255881451
H   -1.9927086452   3.3669773916  -0.4386830304
H   -1.5687494199   5.0591931611  -0.3448312789
H   -3.1014134537  -0.7889024955  -2.0584986078
H   -4.6434829135  -1.2040744733  -1.2946159187
H   -3.3627044585  -2.4015076954  -1.3570272505
H   -3.0324001104   1.2130734998  -0.3901982373
H   -4.5644585384   0.6090386095   0.2697843786
H   -3.1863709746   0.8286729341   1.3358461707
H   -0.3603298800   4.8929479727  -2.5392454067
H   -2.0504383922   4.4178169242  -2.6925106361
H   -0.7939356663   3.1833272188  -2.6432376068
*