! 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   -2.0242431647   0.9907956406   1.4483536761
O   -1.8765844593  -0.0494741527   2.4397010390
O   -2.6893993641   2.2227782145   1.7980502592
O   -1.1268216116   2.7782804282  -0.6832156840
O    5.1820086256   0.5798494861  -1.7419969922
O    3.0655063652  -1.0024867347   2.0728783821
N   -3.8686845366   0.8413572329  -0.6070594743
N   -0.4844537182   1.3076691449   0.9228589015
N   -4.2643690343   0.0767635521  -1.6077289758
N   -1.3679586591  -2.9942975153  -1.0244575710
N   -0.3717516472  -1.6561211353   0.4046725314
N   -0.2487551624  -3.4856544073  -0.5692431246
N    1.0206830203   2.0878188974  -0.6681206879
N    0.3606838333  -2.7119918308   0.2793697159
N    3.1060592346   1.3521689485  -1.1940047274
N    2.0329211292   0.5449425207   0.7446154143
C   -2.8046130395   0.3038128084   0.0280100120
C   -2.4979440747  -0.8854549259  -0.6172149478
C   -3.4567270761  -0.9628008342  -1.6342087941
C   -1.4303319383  -1.8346630632  -0.3978522255
C   -4.5830115041   2.0794912722  -0.3577107390
C   -0.2578122127   2.1074501691  -0.1689513638
C    2.0979667472   1.2878674675  -0.3448076905
C    0.2582181017  -4.7803111940  -0.9590460531
C    4.1419750552   0.5696118394  -0.9283107309
C    3.0766504922  -0.2381698867   0.9983237811
C    4.1897562198  -0.2756290178   0.1741218426
C    5.1486886809   1.4238743442  -2.8892403272
C    1.9847344640  -0.8935452107   2.9967516252
H   -3.5728789373  -1.7338362507  -2.3795175291
H    0.2699513972   0.6688543083   1.2152342772
H   -3.9116401589   2.9305450313  -0.4141178150
H   -5.0768895060   2.0592360152   0.6098019056
H   -5.3337605246   2.1658246526  -1.1359836768
H    0.3359305612  -4.8275278350  -2.0417637020
H   -0.4115271484  -5.5596403498  -0.6040989924
H    1.2395844414  -4.9096916713  -0.5150612701
H    5.0394924818  -0.9100647785   0.3798669869
H    4.3210825219   1.1719646241  -3.5526481678
H    6.0878573141   1.2501594461  -3.4081241933
H    5.0803942539   2.4767771991  -2.6148823265
H    2.2182344895  -1.5858029340   3.8015588444
H    1.0330025829  -1.1796888945   2.5507712420
H    1.9097044578   0.1140692962   3.4076482239
H    1.1508516331   2.6609370014  -1.4917091192
*