! 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   -2.7662871187  -0.7437810732  -1.4196914615
O   -2.6011048424   1.7108039882   1.4258334911
N   -2.3371142464  -0.1310822965   0.0987117305
C    2.1237393972  -0.3377863184  -0.3788657204
C    0.6502203529  -0.7366406410  -0.3557956622
C    3.0075248324  -1.1501979114   0.5626362059
C   -0.0315731400  -0.4920897820   0.9841082740
C    4.5018081572  -0.8935407979   0.3877604830
C   -1.5005434772  -0.8885358306   1.0164369647
C    4.9420276365   0.5285392067   0.7171723508
C    6.4479480888   0.7145937592   0.6073694906
C   -2.8205918091   1.1226753579   0.3731177413
C   -3.6057632455   1.5765314014  -0.7650700746
C   -3.6489104342   0.6826594676  -1.7656331822
H    2.2044930175   0.7288551435  -0.1474775989
H    2.4986874795  -0.4532930418  -1.4011844651
H    0.5565965360  -1.7947842979  -0.6261237118
H    0.1318213559  -0.1745548947  -1.1378882528
H    2.8123533465  -2.2153144880   0.3972660711
H    2.7328035522  -0.9523503874   1.6038512254
H    0.0667242202   0.5595089727   1.2680863216
H    0.4610370557  -1.0691614443   1.7713244161
H    4.7928472040  -1.1338322217  -0.6413150939
H    5.0554834434  -1.5898317019   1.0263637807
H   -1.9066819830  -0.7471315950   2.0185550531
H   -1.6149927987  -1.9489720707   0.7838722899
H    4.4456760215   1.2405697799   0.0520337100
H    4.6148234306   0.7822950003   1.7309046463
H    6.9833414195   0.0511197772   1.2898947700
H    6.8022795427   0.4992286694  -0.4029962835
H    6.7444102640   1.7374047227   0.8456525034
H   -4.0953486759   2.5384864260  -0.7802321788
H   -4.1584308190   0.7743665729  -2.7138954974
*