! 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   -0.9947796478   1.3156646232  -1.4205492676
O   -1.6127369066   1.3134213176  -2.7282019658
O   -0.5275895952   2.5623558258  -0.8442452560
O    0.3950529483   0.7527412891   1.6466040618
O   -0.6792301393  -1.5111169804  -2.2361911522
O   -6.2616082288  -2.3598373694   1.3068781191
O    5.5134973387  -2.9394956781   0.1155380659
O    4.1943617573   1.5047642274   0.3427781219
N    0.3566789449   0.3496152849  -1.4422839720
N   -0.8615413330   2.5107608274   2.3282264128
N   -5.1092433702  -1.5062661693  -0.4804243022
N    1.4546273429  -1.6934218920  -1.5291397507
N    3.4838609478  -2.3146168092  -0.7181179703
N    2.8156055379  -0.0565550673  -0.5954834916
C   -2.0924326415   0.5335558220  -0.2690278125
C   -1.8868847315   0.6856194863   1.0995346726
C   -3.1625336320  -0.1798396021  -0.7723863711
C   -4.0626499660  -0.7938897783   0.0976803037
C   -2.7972274886   0.0758108172   1.9496420033
C   -0.6743121505   1.3461652130   1.6925025167
C   -3.8700458361  -0.6591120472   1.4716850150
C   -2.0185071755   3.3572456092   2.1327840238
C    0.2602002869   3.1497534041   2.9821330014
C    0.3049116291  -0.9793167437  -1.7705154909
C    2.6339457720  -1.3247681136  -0.9182838947
C   -6.0954397894  -2.2158712919   0.1139314339
C    4.6238544158  -1.9936131359  -0.1243410405
C    3.9633018216   0.2519276070  -0.0005138459
C    4.9348861259  -0.6973859372   0.2698072108
C    5.2089429535  -4.2801966975  -0.2579169281
C    3.1864770121   2.4842671622   0.1009082539
H   -3.3071203035  -0.2659377128  -1.8411449632
H   -2.6723693877   0.1711763228   3.0205376969
H   -4.5439358241  -1.1153555020   2.1777304194
H   -5.1326422589  -1.5109320389  -1.4899611794
H   -2.4229677719   3.6723902390   3.0944172644
H   -2.8061143571   2.8467284696   1.5890401838
H   -1.7465518938   4.2503498526   1.5673790265
H    0.7833967613   3.8300584094   2.3057194640
H   -0.1045487957   3.7299457739   3.8287701452
H    0.9670520970   2.4138581541   3.3527602106
H    1.3890397033  -2.6742736775  -1.7676567767
H   -6.7568642355  -2.6695887810  -0.6358636564
H    5.8666813428  -0.4482325642   0.7562206649
H    4.3126223594  -4.6465440451   0.2428410026
H    6.0628058647  -4.8735667774   0.0587600016
H    5.0835301545  -4.3804623144  -1.3362334105
H    3.6020953667   3.4256569870   0.4513183455
H    2.2788716003   2.2633052575   0.6621048671
H    2.9554156893   2.5750754131  -0.9610906381
H    1.2042164246   0.6851554815  -0.9613673075
*