! 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   -3.2662793217  -0.1085506313   0.9423266917
O   -2.3333467164   1.2067749021  -2.4611284394
N   -2.3931421218   0.0157890641  -0.5058025294
C    2.4432968780  -0.6646190501   0.6647428381
C    1.2507596188  -1.0955569238  -0.1808703250
C    3.6859533679  -1.5084614784   0.4059759604
C    0.0047267057  -0.2586391983   0.0793114478
C    4.8691795505  -1.1808897885   1.3145794815
C   -1.1927329828  -0.7739187777  -0.7068923476
C    5.3830510651   0.2551545949   1.2355429325
C    5.8485871510   0.6710098285  -0.1524877187
C   -2.8599175375   0.9639719698  -1.3821521603
C   -4.0439375273   1.5845769641  -0.8044518980
C   -4.3499640628   1.1095010165   0.4120849420
H    2.1758622146  -0.7292151767   1.7254986013
H    2.6571996394   0.3910025603   0.4696054843
H    1.0296379558  -2.1497458228   0.0182584565
H    1.5148012144  -1.0349230527  -1.2419834064
H    3.9794382351  -1.4114962571  -0.6443604771
H    3.4312143341  -2.5643878369   0.5435589337
H    0.1904641981   0.7849773492  -0.1898834170
H   -0.2252776586  -0.2710373655   1.1496717625
H    5.6919642757  -1.8632211914   1.0768682240
H    4.5898846677  -1.3983761057   2.3507334747
H   -1.4076043423  -1.8124281674  -0.4447173197
H   -0.9852579222  -0.7572178139  -1.7769563479
H    4.6139290063   0.9500412783   1.5850666031
H    6.2155064009   0.3615186904   1.9369919101
H    6.2697436106   1.6777613670  -0.1409830134
H    6.6212472777  -0.0017965069  -0.5317194031
H    5.0326360338   0.6740682927  -0.8773147889
H   -4.5995548748   2.3531349278  -1.3202663851
H   -5.1703912630   1.4038789317   1.0504755615
*