! 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    1.8823886976  -0.9181218086  -1.4979267226
O    2.3286906865  -2.1926676198  -2.0087585902
O    1.9435397403   0.2510527596  -2.3432806944
O    2.0983792997   2.6412088938   1.5488339977
O    0.8549465955   1.7566984232  -0.0908262674
O    0.6536333081  -2.7526034229   0.4177308115
O   -2.8390630764   1.8571457061  -2.0392575936
O   -5.5649062355  -0.1485094178   1.1359459475
N    3.6766646803  -1.3986471951   0.5454828945
N    0.3047759005  -1.0280758254  -1.0156506306
N    4.1989612504  -0.8689602133   1.6416510454
N   -1.3895636992  -1.7946923472   0.3738263694
N   -2.0897215078   0.0473852509  -0.8614038824
N   -3.4770057459  -0.9811161179   0.7447682158
C    2.7506533187  -0.5875854975   0.0029402796
C    2.6744971438   0.5422825772   0.8067605378
C    3.6127916518   0.2960140881   1.8153740606
C    4.1457437411  -2.7098954034   0.1308337542
C    1.7752185641   1.6926139015   0.6857148454
C   -0.0904793238  -1.9173623145  -0.0495015197
C    1.2799047349   3.8235138541   1.5999455518
C   -2.3552577155  -0.8608819457   0.0607745371
C    0.0084298434   3.6064311369   2.3863827623
C   -3.0468612066   0.9332403654  -1.1213623703
C   -4.4207556601  -0.0890051826   0.4804676816
C   -4.2652866434   0.9203943104  -0.4624683634
C   -1.6006736225   1.8696376348  -2.7474086866
C   -5.7482439505  -1.1738461529   2.1086392996
H    3.8710040676   0.9171688959   2.6582155265
H   -0.3453950893  -0.2688787039  -1.2653623564
H    4.6691270953  -2.6556605652  -0.8195463682
H    3.3192715675  -3.4094390511   0.0607779256
H    4.8354984127  -3.0459913726   0.8974681455
H    1.0692325238   4.1759169591   0.5892565059
H    1.9103476148   4.5652330672   2.0871482335
H   -0.5174311555   4.5581233974   2.4744159769
H   -0.6649102810   2.9006447912   1.9011828928
H    0.2202444742   3.2513066901   3.3953224005
H   -5.0421786138   1.6411699547  -0.6720007939
H   -1.4369839383   0.9385971807  -3.2913862550
H   -1.6816244231   2.6837343888  -3.4629163276
H   -0.7601106416   2.0656555951  -2.0827606907
H   -6.7421848205  -1.0139409978   2.5183212342
H   -5.7004674461  -2.1670955417   1.6618165182
H   -5.0142252323  -1.1058361254   2.9116220022
H   -1.6556468883  -2.4585466090   1.0895809647
*