! 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   -2.2088477754  -1.4872363594  -0.2103900211
O   -1.7427312620   0.9769534280   1.2858332290
O   -1.9577673074  -1.9416935173   1.1434023281
O   -2.7501808087  -2.4156495261  -1.1810984128
O    0.9580403224   1.8466720711   1.6406120985
O   -1.3644015806  -0.2047599582  -2.7676132103
O    3.0099121477  -1.5793198547   1.5214183809
O    5.2780203754   0.3611681364  -1.8386011674
N   -0.7159220911  -0.9634327080  -0.7278983245
N    0.8265421550  -0.0933409538  -2.2316907305
N    3.0834565466   0.1411349597  -2.0436843344
N    1.8636787762  -0.8603372830  -0.3024337672
N    4.1913980670  -0.6331866708  -0.1066781188
C   -3.2233419558  -0.0495186642  -0.2015821935
C   -2.8918452675   1.0436783141   0.6130722394
C   -4.3809367398  -0.0543892599  -0.9665222341
C   -3.7689811133   2.1256758390   0.6503606569
C   -1.3636782639   2.0736054079   2.1080546605
C   -5.2415301901   1.0281269036  -0.9215153078
C   -4.9289134282   2.1070531784  -0.1089562264
C    0.0068010463   1.8189683263   2.6709137148
C   -0.4924802087  -0.4181998997  -1.9571138602
C    1.9609822022  -0.2818633440  -1.4955559202
C    2.2754711545   1.8930752833   2.1234487375
C    3.0065869270  -1.0139371010   0.3404730938
C    4.1631319323  -0.0630713605  -1.2981575279
C    1.7686842174  -2.0134369229   2.0801026492
C    6.4995681320   0.1977375877  -1.1182862459
H   -4.6137895117  -0.9027285782  -1.5943488996
H   -3.5635987555   2.9886976502   1.2674356587
H    0.0788253595  -1.0548638692  -0.0843807754
H   -2.0691609767   2.1882141131   2.9366974364
H   -1.3579089102   3.0036911174   1.5307600367
H   -6.1455278781   1.0259369390  -1.5139385257
H   -5.5953863139   2.9581410132  -0.0611815110
H    0.1958521897   2.6104948107   3.4099322645
H    0.0279153273   0.8660612305   3.2186394824
H    0.9670628372   0.3418806260  -3.1348924841
H    2.9494799845   1.9516810581   1.2689324439
H    2.4533312435   2.7777865355   2.7482185415
H    2.5423378348   1.0123685766   2.7201822851
H    2.0147364435  -2.4259913683   3.0542693461
H    1.3061387288  -2.7888581417   1.4696091613
H    1.0746740628  -1.1826741440   2.2111027891
H    7.2706185642   0.6274083618  -1.7516787898
H    6.7218802522  -0.8540078459  -0.9408624150
H    6.4768278948   0.7283415306  -0.1668958426
*