! 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   -3.2052992779  -0.3326191749  -1.0913918092
O   -1.3917760572   1.6267557314   1.5612399702
N   -2.0534178281  -0.0123621636   0.1068394652
C    2.0117506573  -1.5685611896   0.9274734070
C    1.3175752756  -1.7562909898  -0.4212585229
C    2.5182157538  -0.1535872033   1.2012697583
C    0.1557575149  -0.8035261120  -0.6879411755
C    3.5056791293   0.3948074021   0.1741768669
C   -0.9557582423  -0.9316965007   0.3432501065
C    4.8024892176  -0.3990565298   0.0653658820
C    5.8056832609   0.2399223889  -0.8828179843
C   -2.1662976903   1.2183559211   0.7042079185
C   -3.3295534008   1.8955449096   0.1496166481
C   -3.9485018356   1.1841858369  -0.8053585668
H    2.8410680620  -2.2788725039   0.9890993760
H    1.3332446020  -1.8555730068   1.7366278646
H    0.9579468489  -2.7878539327  -0.4905983432
H    2.0451222137  -1.6461743116  -1.2302830631
H    2.9916065381  -0.1414260993   2.1884164647
H    1.6674570010   0.5312752753   1.2799856379
H   -0.2482721644  -1.0085743992  -1.6835682139
H    0.5050026137   0.2325326854  -0.7083526864
H    3.7461605004   1.4285013568   0.4435213056
H    3.0330330474   0.4518748900  -0.8126615104
H   -0.5908463143  -0.7145892301   1.3466573463
H   -1.3485150497  -1.9509402550   0.3681899895
H    5.2510050606  -0.4955059255   1.0596853406
H    4.5924345932  -1.4187628492  -0.2707836913
H    5.4025642042   0.3207189218  -1.8946585642
H    6.0759809314   1.2468982833  -0.5575172093
H    6.7271369173  -0.3417098276  -0.9445724599
H   -3.6391780599   2.8750392946   0.4812262285
H   -4.8262584803   1.4594649241  -1.3719645617
*