! 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    2.1157101593  -0.9933807696   1.2718347250
O    1.9072139686   0.0501188256  -1.6762792170
O    0.7441111546   1.3355867427   2.6288240691
N   -1.0645015614   1.0449654274   1.3320582827
C    3.2179445987  -1.2828457118  -0.1254817751
C    2.4415691023  -1.2374949431  -1.4210288706
C    1.1123788186   0.2719281454   0.5559005896
C    1.1620051859   0.6573948934  -0.7311956913
C    0.2655132129   0.9310427348   1.5816997432
C    0.4513285251   1.8337679766  -1.3111703241
C   -1.8432071610   0.3963885214   0.3568198953
C   -1.6409855805  -0.9408936142   0.0238989420
C   -2.8763309486   1.1052872469  -0.2483928442
C   -2.4423300818  -1.5421307669  -0.9335124492
C   -3.6900248387   0.4886253545  -1.1874511167
C   -3.4695796844  -0.8337840696  -1.5438214027
H    3.6560948962  -2.2716351614   0.0083259597
H    4.0265171052  -0.5509090460  -0.1322861921
H    3.1007246786  -1.4525110741  -2.2618226633
H    1.6429098005  -1.9841129925  -1.4157751185
H    0.0167750720   2.4834522786  -0.5576599009
H   -0.3415659833   1.5135989375  -1.9904469932
H    1.1541771533   2.4322740513  -1.8943143622
H   -1.5681744852   1.6244584146   1.9912299204
H   -0.8682747367  -1.5183482836   0.5139367475
H   -3.0398004283   2.1440088212   0.0123273159
H   -2.2719000755  -2.5799490387  -1.1894586509
H   -4.4927185715   1.0505330874  -1.6471706921
H   -4.0971830794  -1.3122765375  -2.2841392961
*