! 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   -2.4894098532   0.3835412896  -1.7294312265
O   -2.6938002931   0.0446079597   2.0110845666
N   -2.3028260605  -0.3349101200  -0.2081733104
C    2.1723570446  -0.9568205164  -0.3628287435
C    0.6908928790  -0.9696042049  -0.7339414298
C    2.5176012387   0.0092318095   0.7663419174
C   -0.2086511543  -1.5675835939   0.3404168824
C    3.9922000098   0.0105576672   1.1611557521
C   -1.6781642676  -1.6384834906  -0.0498494848
C    4.9458157715   0.4711985087   0.0642592000
C    6.3902956386   0.5402837533   0.5373994889
C   -2.7594443678   0.4163813622   0.8450963943
C   -3.3081430001   1.6597288895   0.3251662414
C   -3.2220184775   1.7558994971  -1.0108382926
H    2.7457308352  -0.6944620745  -1.2558804912
H    2.4891049456  -1.9697449782  -0.0878569891
H    0.5622186884  -1.5415322153  -1.6588922619
H    0.3776031876   0.0538364222  -0.9640552789
H    1.9252588595  -0.2333897422   1.6531224006
H    2.2194016898   1.0229242664   0.4747113262
H   -0.1195396784  -1.0163674845   1.2791422060
H    0.1155283597  -2.5905354403   0.5549654125
H    4.2801533938  -0.9930885489   1.4938192056
H    4.1196753562   0.6614554499   2.0323785477
H   -2.2449146418  -2.1805007774   0.7077342916
H   -1.8028131238  -2.1929287687  -0.9819787959
H    4.8846601104  -0.2007818039  -0.7960134578
H    4.6318240722   1.4557115470  -0.2980061524
H    6.7429274996  -0.4350016669   0.8802468434
H    7.0596199284   0.8670933451  -0.2600870075
H    6.5052041246   1.2395478513   1.3683869573
H   -3.7369520417   2.4129666423   0.9690241694
H   -3.5500421252   2.5715653095  -1.6389778619
*