! 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   -1.9155839803   1.3333322608  -1.1842769965
O   -3.4141871772  -1.4114021796   0.9145205886
N   -2.2202923570  -0.2482876834  -0.6603510937
C    1.8425270708  -1.3863105262   0.7902716584
C    0.3446712120  -1.3236714127   0.5049563906
C    2.6163314351  -0.1451162670   0.3590096039
C   -0.0000703224  -1.3130628085  -0.9780097793
C    4.0872171694  -0.1943371518   0.7519680954
C   -1.4963236166  -1.3598737665  -1.2518409366
C    4.8694690864   1.0415840058   0.3259002012
C    6.3362932677   0.9815774291   0.7233862491
C   -3.0930965515  -0.3495625010   0.3954301600
C   -3.5424247284   0.9886340003   0.7525250969
C   -2.9898289059   1.9507794485  -0.0014354945
H    2.2700625865  -2.2711863855   0.3055909347
H    1.9853312149  -1.5345923997   1.8653539111
H   -0.0711375776  -0.4348680964   0.9911436420
H   -0.1457800062  -2.1819492634   0.9746497024
H    2.1503284358   0.7414182699   0.8044418755
H    2.5429306720  -0.0116218385  -0.7251257404
H    0.4435790496  -2.1848453047  -1.4681271300
H    0.4378210981  -0.4401448930  -1.4714463664
H    4.5511377941  -1.0847720798   0.3126945331
H    4.1692383620  -0.3169365190   1.8378777656
H   -1.9328389042  -2.2653214750  -0.8305429877
H   -1.6910360466  -1.3829556251  -2.3262344332
H    4.7907235322   1.1653284382  -0.7589116793
H    4.4088112266   1.9321742633   0.7652234406
H    6.4525529975   0.8947175882   1.8058270900
H    6.8367715147   0.1226699004   0.2711745864
H    6.8751847950   1.8765988553   0.4080385010
H   -4.2451507633   1.1641773347   1.5528560758
H   -3.1537556380   3.0167638446   0.0608588498
*