! 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   -1.7124037369  -1.7520753847  -0.0881324877
S   -3.5817894197   2.0903838221   0.1205353153
O   -2.3208210579  -2.7657048879   0.7447547369
O   -1.5251793862  -2.0021797115  -1.4997429099
O   -1.3260416845   2.7144458029  -1.4215878647
O   -0.8411104685  -0.8999028104   2.6068505547
O   -0.3282239084   0.7119432155  -1.5131040857
O    3.4026981970  -0.9298713577  -2.0453280633
N   -0.1943009692  -1.4041743409   0.4884487007
N    1.2833181377  -0.4344293531   2.0010803596
N    3.3724253087   0.4135174468   1.6729514003
N    2.2904478198  -0.7282207888  -0.0718274091
N    4.4311433403   0.1751707421  -0.4132176263
C   -2.6468324805  -0.2717576199   0.1640355429
C   -2.3730961742   0.9740632045  -0.3499449341
C   -3.8327101584  -0.3142354633   0.9306437511
C   -4.4421162583   0.9030298332   0.9791535123
C    0.0151708712  -0.9239263031   1.7533253303
C   -1.2298040566   1.4250807311  -1.1558975941
C    2.3493118516  -0.2498986279   1.1629216378
C    4.3907524957   0.6065447962   0.8387382226
C    3.3589846593  -0.4905921037  -0.8131863793
C    5.5723890300   1.3414568900   1.3623314914
C   -0.2559056481   3.3174121378  -2.1545595190
C    2.2956426990  -1.6719140812  -2.5606935399
H   -4.2177349174  -1.1943886663   1.4211903794
H    0.5629840023  -1.2973333943  -0.1983488131
H   -5.3595905457   1.1520072381   1.4910632856
H    5.2672836027   2.1407074217   2.0351724665
H    6.2022845119   0.6578409822   1.9363441060
H    6.1721468733   1.7502121935   0.5528758441
H   -0.5391742818   4.3566308568  -2.2893026500
H    0.6782891574   3.2659005955  -1.5956039002
H   -0.1259544144   2.8478892141  -3.1289435634
H    2.1212305134  -2.5810110258  -1.9852873208
H    2.5731990053  -1.9423687268  -3.5756068518
H    1.3889800866  -1.0681406847  -2.5892142712
H    1.4067974598  -0.0659003844   2.9359373356
*