! 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   -1.7471972293   1.2549332798  -1.2471866761
O   -3.4677816315  -1.2375794196   0.9929751075
N   -2.1883874026  -0.2661363415  -0.6440708459
C    1.8230303481  -1.4977471688   0.7735110084
C    0.3161009785  -1.5080210063   0.5276883911
C    2.5055866781  -0.1887290759   0.3911941296
C   -0.0677057681  -1.5176640612  -0.9459376733
C    3.9908066577  -0.1647424178   0.7298206617
C   -1.5703215955  -1.4648047154  -1.1836590825
C    4.6710365022   1.1479856006   0.3619502558
C    6.1520549755   1.1691989097   0.7080605225
C   -3.0556935072  -0.2359992884   0.4207060728
C   -3.3783295026   1.1535624031   0.7141427444
C   -2.7481739417   2.0237614276  -0.0888086660
H    2.2907850136  -2.3289659990   0.2340914049
H    2.0036183429  -1.6901118047   1.8356894080
H   -0.1246777581  -0.6382802224   1.0262490890
H   -0.1238270027  -2.3864812979   1.0093353183
H    2.0033617851   0.6385177901   0.9056573428
H    2.3830086901   0.0044433861  -0.6792391091
H    0.3025285711  -2.4326902844  -1.4169477253
H    0.4148999129  -0.6937228121  -1.4802108046
H    4.4956258859  -0.9904952206   0.2158014933
H    4.1221950366  -0.3516083639   1.8015743212
H   -2.0653750533  -2.3074675340  -0.7013936005
H   -1.7924374334  -1.5333356588  -2.2506208173
H    4.5448257835   1.3343437706  -0.7092877559
H    4.1653582692   1.9734265875   0.8730602967
H    6.6948800348   0.3788138003   0.1852150227
H    6.6149632411   2.1188794669   0.4345314299
H    6.3132953962   1.0236723647   1.7783774551
H   -4.0543071863   1.4308072170   1.5089147052
H   -2.8135622487   3.1021527321  -0.0771291880
*