! 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   -2.3198407169   1.0756676619  -1.5315942893
O   -3.3023704045  -1.0790807036   1.3895012436
N   -2.3431733992  -0.2849224272  -0.5262071434
C    2.0744558067  -0.4775901242   0.3637969311
C    0.7373241069  -0.3542299047  -0.3572549478
C    3.0324807445   0.6569419306   0.0191781481
C   -0.2194167343  -1.4913793268  -0.0275416630
C    4.3414183077   0.6422907267   0.8028515978
C   -1.5257476824  -1.4547671535  -0.8065475292
C    5.2284301553  -0.5687921130   0.5370551530
C    6.5624474806  -0.4847089732   1.2638164483
C   -3.1720343711  -0.1845746835   0.5619680697
C   -3.8301053392   1.1127567708   0.5262135041
C   -3.4615989463   1.8614619829  -0.5250834452
H    2.5268227264  -1.4425298762   0.1148731461
H    1.9032716704  -0.4920074378   1.4461422561
H    0.9114811087  -0.3267942850  -1.4390368628
H    0.2823539194   0.6061043417  -0.0955470047
H    2.5271698334   1.6113285966   0.1998971980
H    3.2517885612   0.6327530718  -1.0542101580
H   -0.4368691467  -1.5033249842   1.0438785048
H    0.2581427993  -2.4494834652  -0.2541011581
H    4.1231531030   0.7029425280   1.8751057680
H    4.9047653275   1.5495199878   0.5606283358
H   -2.1283380606  -2.3341563752  -0.5768197818
H   -1.3311813100  -1.4856088116  -1.8802791514
H    4.7152151625  -1.4860601850   0.8384355944
H    5.4039795478  -0.6594037383  -0.5399773043
H    7.1285741346   0.3975542308   0.9574338549
H    6.4230587224  -0.4238187419   2.3453698285
H    7.1850940501  -1.3583588140   1.0641638641
H   -4.5399986677   1.4194306882   1.2795129907
H   -3.7984359740   2.8554087250  -0.7817173265
*