! 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   -2.1889459216  -1.0883299446   0.9492063274
O   -0.7154425399   1.3432654910   0.4891997535
O   -1.7623148084  -0.7240418138   2.2849682988
O   -3.1566774764  -2.1522286969   0.7843780206
O   -1.7731419128   3.3546161377   2.3947989498
O   -1.7245240928  -1.9095927377  -1.8487230243
O    5.0097409991  -1.3923119183  -2.3240289596
O    3.2210993043  -0.7110523551   1.7365653832
N   -0.7695775485  -1.5134431640   0.1728505691
N    0.5245549727  -1.8188714663  -1.7401275485
N    1.8714561144  -1.2516706453   0.0643273459
N    2.7612339306  -1.6229694384  -2.0825832918
N    4.1869235596  -1.0465227315  -0.2958487481
C   -2.7629574934   0.3254283518   0.0680296015
C   -1.9499781493   1.4626987377  -0.0094059487
C   -4.0298120800   0.2970740396  -0.5000899927
C   -2.4436232175   2.5827948096  -0.6728372055
C    0.0088025131   2.4661303443   0.9770040129
C   -4.5136397009   1.4219487221  -1.1415284194
C   -3.7140251162   2.5553957708  -1.2225953576
C   -0.4563962480   2.8662579418   2.3613465955
C   -0.7348634841  -1.7564803197  -1.1702105252
C    1.7566112840  -1.5519636955  -1.2159409060
C   -1.8920052467   4.7083451752   2.0331163727
C    3.9439772544  -1.3594021539  -1.5641479373
C    3.1170814610  -1.0078995780   0.4663823878
C    4.8606472558  -1.7030456702  -3.7093852033
C    4.5174017997  -0.4546810031   2.2774575715
H   -4.6358533714  -0.5958996160  -0.4374090760
H   -1.8424705480   3.4746975152  -0.7805359402
H    0.1140807989  -1.2918149165   0.6472643404
H   -0.0113905569   3.2983342672   0.2688159550
H    1.0449936108   2.1317847166   1.0390471867
H   -5.5007303685   1.4116651440  -1.5819699955
H   -4.0801488084   3.4363779949  -1.7333794335
H   -0.4229936480   1.9895479391   3.0129886790
H    0.2593560268   3.5975391492   2.7625049191
H    0.5179778841  -2.0304472382  -2.7298887479
H   -2.9517596730   4.9627587305   2.0377690804
H   -1.3763181809   5.3654887765   2.7438430630
H   -1.5005241128   4.9299896028   1.0337848790
H    4.2265983267  -0.9758882114  -4.2157250274
H    4.4522242030  -2.7028509553  -3.8537306566
H    5.8626782686  -1.6598744473  -4.1268844486
H    5.1717205771  -1.3194892800   2.1725954463
H    4.3573383858  -0.2497837190   3.3322415571
H    4.9830241431   0.4108172809   1.8071146120
*