! 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    2.2998557518  -1.8065924251   0.2407070684
O    3.3126945842   1.0827764748  -0.4404367241
O   -0.2992379574  -1.1005279303   1.5542059975
N   -0.8482834091   0.1999201018  -0.2325701898
C    3.9862561803  -1.1900378680   0.0714363170
C    4.0221192777  -0.0476033142  -0.9176978867
C    1.4547778132  -0.2545766820   0.2131990250
C    2.0357603916   0.9345989664  -0.0356375470
C    0.0286783569  -0.4136589248   0.6032844138
C    1.4018398796   2.2732118789   0.1652829372
C   -2.2453094476   0.2335626494  -0.1641177855
C   -2.9222600799   0.6265985968  -1.3211901821
C   -2.9804361750  -0.0780451731   0.9800261348
C   -4.3041086789   0.6998595074  -1.3395716286
C   -4.3661732216  -0.0009942523   0.9454658222
C   -5.0386337727   0.3822954265  -0.2048867120
H    4.5957032904  -2.0163196042  -0.2934753019
H    4.3819663719  -0.8772491957   1.0385120667
H    5.0464691719   0.2915104236  -1.0687243403
H    3.6203225302  -0.3640676759  -1.8840928958
H    0.4547641962   2.2227676427   0.6941678606
H    1.2398935961   2.7849320009  -0.7859296293
H    2.0723424857   2.9005202178   0.7564810674
H   -0.4527393602   0.5995306909  -1.0703883113
H   -2.3615150269   0.8725362422  -2.2157379960
H   -2.4926803942  -0.3729148123   1.8946802082
H   -4.8067016409   1.0047837533  -2.2483445808
H   -4.9229736998  -0.2447715709   1.8411434171
H   -6.1191970165   0.4349697646  -0.2172711316
*