! 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   -3.2017926187  -0.5235709907  -0.0074295636
O   -0.3863638454   1.8881798519  -0.6822006173
N   -1.6715843753  -0.0055886736  -0.5214331246
C    1.4711421486  -0.6741144156   1.1613549065
C    0.2233583931  -1.5484119365   1.2655656708
C    2.6687221655  -1.3595606031   0.5124983005
C   -0.3399524805  -2.0539753273  -0.0592191725
C    3.9057842574  -0.4688470315   0.4192003700
C   -0.7228163050  -0.9660452769  -1.0547161995
C    3.7760117902   0.6705398558  -0.5866507889
C    5.0220221814   1.5410718572  -0.6527365793
C   -1.4326324997   1.3378152182  -0.3606684298
C   -2.6132901278   1.9494580395   0.2337833552
C   -3.6042452610   1.0753999906   0.4620615388
H    1.7538989167  -0.3641292158   2.1724460005
H    1.2310903205   0.2491576537   0.6295390240
H   -0.5531900435  -0.9918186157   1.7992536432
H    0.4443270872  -2.4187330396   1.8908340432
H    2.4122221070  -1.7072935440  -0.4937395014
H    2.9136710910  -2.2590508370   1.0869221465
H   -1.2087138374  -2.6886033281   0.1425316982
H    0.3790722566  -2.7057530907  -0.5613713153
H    4.7679661529  -1.0836344544   0.1408665553
H    4.1363605305  -0.0593976451   1.4093752327
H   -1.1383015708  -1.4187214550  -1.9579990364
H    0.1479497291  -0.3906826563  -1.3664273906
H    3.5725045996   0.2500626199  -1.5769380215
H    2.9131409215   1.2967093474  -0.3430382465
H    5.9039908794   0.9562027043  -0.9226479422
H    4.9170241933   2.3352096401  -1.3937034477
H    5.2265302188   2.0167199803   0.3087655453
H   -2.6620159246   3.0046579676   0.4565846220
H   -4.5763688527   1.2732012063   0.8897525734
*