! 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    1.4114232668  -0.0505539043  -1.7243572038
S    3.6676972271  -1.5621945645   1.5209034815
O    1.5195830277  -1.1791069292  -2.6194253419
O    1.8322002015   1.2616710998  -2.1672717114
O   -5.2691501456  -1.2337730986   0.8233743030
O    2.8921303945   2.8131783211   1.2799242342
O   -0.5081972979  -1.9609784246  -0.5346697732
O   -2.3598372270   1.7839844177  -0.9734146918
O    0.8955661399   2.2631503391   0.4401057447
N   -0.1991062512   0.1501382196  -1.3178740401
N   -2.2260546459  -0.4845119339  -0.4175003924
N   -4.0882773380   0.5331287770  -0.0507605275
N   -3.0649433889  -1.4280612659   0.1272783704
C    2.2340758614  -0.4217126721  -0.2203456381
C    2.7834720534  -1.6470953105   0.0521667190
C    2.5459142956   0.5853153829   0.7529644570
C    3.3279331719   0.0923247149   1.7483400300
C   -0.9279347577  -0.8534223446  -0.7477932760
C    2.7683934347  -2.9387565172  -0.6899903029
C   -2.8327711205   0.7522852066  -0.5389469045
C   -4.1535925236  -0.7781833028   0.3233850236
C    2.0097467604   1.9650730354   0.7867394752
C   -5.1413324967   1.5185903662   0.0499363904
C   -5.2890489891  -2.6182292013   1.1867619014
C    2.4771530895   4.1723374749   1.4354719109
H   -0.5682726482   1.1012391794  -1.3519642127
H    3.6964129214   0.6120637163   2.6197116100
H    3.1980003331  -3.7344825589  -0.0835328402
H    1.7557722551  -3.2314688101  -0.9539115827
H    3.3542874841  -2.8713836205  -1.6058729963
H   -5.9996912278   1.2251952244  -0.5501660289
H   -4.7634367554   2.4659979689  -0.3229340691
H   -5.4454331448   1.6489192676   1.0860252195
H   -4.5504868407  -2.8301841365   1.9596842881
H   -5.1042520313  -3.2520139331   0.3195632429
H   -6.2855643694  -2.8098842911   1.5724139331
H    2.1539085262   4.6005957950   0.4870400262
H    3.3512000806   4.7099077669   1.7921155229
H    1.6743558812   4.2604176635   2.1676692414
*