! 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   -1.8406711989  -1.0783424578   0.7690451940
O   -0.3915015607  -0.9413308750   0.0002317684
O   -1.9681249049   0.0090348996   1.7037146703
O   -1.8074278100  -2.4448625978   1.2229347546
N    1.9148176250   2.3698755112  -0.0192371588
N   -0.1938056476   1.3255342644  -0.2639918292
N   -2.9715285619  -0.9529577749  -0.3893547146
N    0.0556907254   3.5935818794  -0.5421405348
C    2.3157024847  -1.3287149506   0.6392971409
C    2.6773719753  -2.1192941288  -0.6195355990
C    1.7226641841   0.0143867924   0.3331404957
C    3.2477402273  -3.4960304765  -0.3077243934
C    2.4669879113   1.1999643351   0.2640702098
C    0.3797818839   0.1887428902   0.0344513240
C    3.5819247101  -4.2899854598  -1.5610439151
C    0.6007682109   2.3969660419  -0.2611031074
C    3.9384410984   1.2006191538   0.5311245503
C   -1.3653796320   3.8359722206  -0.6409206228
C   -3.0305060357  -2.0294250928  -1.3741201218
C   -3.2758152195   0.3700859392  -0.9231224995
C   -2.0818274645   3.8497706949   0.7004554899
H    1.6184329850  -1.9141311681   1.2438260549
H    3.2083999294  -1.2055798475   1.2564816112
H    3.3994500864  -1.5485738364  -1.2130484667
H    1.7880702492  -2.2292331098  -1.2475894683
H    4.1451613435  -3.3882738288   0.3093946560
H    2.5281576394  -4.0558921446   0.2978125796
H    3.9812865091  -5.2755158682  -1.3167604788
H    2.6968350496  -4.4406761122  -2.1826581353
H    4.3275148615  -3.7768882131  -2.1719749357
H    4.1506344755   0.9207902852   1.5649198290
H    4.3552316920   2.1900167333   0.3562848417
H    4.4633259522   0.4878178854  -0.1066275849
H    0.6662435914   4.3867397922  -0.4347140102
H   -1.4872672517   4.7985127273  -1.1373566064
H   -1.8118342776   3.0891956555  -1.2981459058
H   -4.0061048099  -1.9832065258  -1.8538976913
H   -2.9445404052  -3.0023541981  -0.8992657664
H   -2.2611078841  -1.9335006875  -2.1439955858
H   -4.2585495055   0.3120965218  -1.3875287661
H   -3.3248637568   1.1091950866  -0.1298343418
H   -2.5501022552   0.6926975690  -1.6711250528
H   -1.6718435965   4.6187603713   1.3572126418
H   -1.9972853344   2.8882776570   1.2074776621
H   -3.1428845385   4.0628928730   0.5610816174
*