! 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   -2.4790633567   0.8022311823  -1.0546980481
O    4.6232872126  -0.5582566516  -0.9014846606
O   -2.8500279435   0.5303929679  -2.4244782638
O   -3.0177553048   1.9600284792  -0.3685737850
O    1.2990594528   2.4424169655  -0.0498421700
O   -0.2828813805  -1.0177265341  -1.8257799641
O   -3.2427873651   1.0511540436   2.9120391644
O   -1.2214745218   1.0723663927   1.9570002739
N    3.2245521263   1.1744884376  -0.3434908207
N    1.3694180948   0.3119122668  -1.0144442634
N   -0.8242811290   1.0181444253  -0.9746416853
N    2.3367340370  -0.6263898877  -1.2898384649
C   -2.8157840243  -0.6416025184  -0.0832851234
C    3.4160863012  -0.0704684912  -0.8727814886
C   -2.8100700958  -0.5783096138   1.3113010578
C    1.8902861587   1.4462674158  -0.4184200324
C    0.0463572890   0.0223351121  -1.3187120975
C    4.7806552164  -1.8999329459  -1.4070086013
C   -3.1964383821  -1.7955735800  -0.7487333045
C    6.2385098781  -2.2727598600  -1.2950962093
C    4.2355060830   2.0447866872   0.2134996846
C   -3.1926714886  -1.7038316394   2.0274198046
C   -3.5592525830  -2.9158493906  -0.0167816949
C   -3.5563885403  -2.8690952387   1.3667178667
C   -2.3292946452   0.6158016817   2.0709564391
C    6.7668078884  -2.2846355529   0.1312672065
C   -2.8861351134   2.1558984621   3.7494949307
H   -0.4907660115   1.8355502087  -0.4599109647
H    4.4433402868  -1.9324248862  -2.4452361923
H    4.1531518433  -2.5764787839  -0.8210281651
H   -3.2203285408  -1.8292894513  -1.8281342001
H    6.3331999639  -3.2692350290  -1.7333336963
H    6.8378726582  -1.6064957708  -1.9208827883
H    4.6980138604   1.5884063045   1.0860706550
H    4.9971961854   2.2686069224  -0.5297813340
H    3.7621011305   2.9741601116   0.5161848286
H   -3.1952447262  -1.6803917880   3.1089987415
H   -3.8504611951  -3.8192991044  -0.5343740269
H   -3.8427398482  -3.7399309629   1.9405069998
H    7.7992791103  -2.6342212526   0.1559200384
H    6.7505672007  -1.2927798478   0.5840621570
H    6.1801948889  -2.9505136636   0.7672963205
H   -3.7671373624   2.3714598417   4.3463790777
H   -2.6276652022   3.0325780865   3.1569246107
H   -2.0553517547   1.9020789902   4.4068586414
*