! 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   -2.8913180093   0.0862264177   0.8764571158
O   -0.6703314033   0.6692984616  -2.1109527984
N   -1.9098846506  -0.3116825974  -0.4462089056
C    1.5858799549  -1.5725323602  -0.4114461487
C    0.5668160526  -1.5696402555   0.7226270096
C    2.8739834594  -0.8200395802  -0.0873658292
C   -0.7211908690  -2.3213241595   0.4058160757
C    2.6752259794   0.6789450643   0.1223519024
C   -1.5680020026  -1.6995835346  -0.7003858829
C    3.9767788585   1.4734931386   0.1852719559
C    4.8767159864   1.0963739468   1.3539363725
C   -1.4010331336   0.7657836738  -1.1318750913
C   -1.8895632562   1.9855667190  -0.5042378760
C   -2.6768823259   1.7564487604   0.5569649261
H    1.1477815378  -1.1386024213  -1.3139575677
H    1.8308866669  -2.6100948576  -0.6602060440
H    0.3231351761  -0.5433834390   1.0136238276
H    1.0212932815  -2.0244015888   1.6082834060
H    3.5805949958  -0.9690070645  -0.9110060358
H    3.3431079609  -1.2667324680   0.7954328018
H   -1.3231130134  -2.4120033263   1.3152938400
H   -0.4932273124  -3.3464827301   0.0997009138
H    2.1062794594   0.8587307624   1.0401739256
H    2.0576195839   1.0696308290  -0.6934807761
H   -2.4856385834  -2.2750359040  -0.8379427556
H   -1.0459883747  -1.7152927124  -1.6555655557
H    4.5253607779   1.3444029891  -0.7532895852
H    3.7377400215   2.5387328785   0.2496823225
H    5.2291258687   0.0658670551   1.2868090838
H    5.7608775219   1.7350117800   1.3945134363
H    4.3542299650   1.2024715565   2.3075959852
H   -1.6291328662   2.9653297566  -0.8756371307
H   -3.1664890891   2.4837737994   1.1885452326
*