! 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   -2.6873094542   0.5450585263   1.0821931894
O   -2.5794785846  -0.3334981730  -2.5799548384
N   -2.2982592237  -0.3503010390  -0.3047175861
C    2.0878519125   0.1866844887  -0.1986747144
C    0.7064363846  -0.2329637313  -0.6964795474
C    3.0925804596  -0.9561896832  -0.0886595226
C   -0.0202139955  -1.1887025864   0.2411341271
C    4.5150598758  -0.5021292198   0.2332967795
C   -1.4416543767  -1.5176745448  -0.1965646815
C    4.6790111908   0.1339185405   1.6095584442
C    6.1234127855   0.5010812636   1.9171822681
C   -2.7776591384   0.1700106199  -1.4814813858
C   -3.5330080862   1.3782474304  -1.1783066836
C   -3.5532215770   1.6758592813   0.1293098320
H    1.9765978599   0.6864926007   0.7685916098
H    2.4880836256   0.9410676086  -0.8838797656
H    0.7938334633  -0.6915304162  -1.6870333785
H    0.1044831363   0.6705574818  -0.8324395020
H    3.1050615529  -1.5056392329  -1.0358324868
H    2.7695999974  -1.6730724611   0.6729909953
H   -0.0295866471  -0.7784580743   1.2567909080
H    0.5124126508  -2.1405133464   0.3080205787
H    4.8538398240   0.2022761811  -0.5347728250
H    5.1839215871  -1.3664656451   0.1647886342
H   -1.8962771804  -2.2288895534   0.4963308783
H   -1.4407385419  -1.9872109504  -1.1798629743
H    4.0586610056   1.0310420956   1.6858341250
H    4.3085025297  -0.5581177632   2.3728230872
H    6.2199574062   0.9509559901   2.9065838319
H    6.7722043892  -0.3767937470   1.8917731629
H    6.5144959588   1.2181714053   1.1925420278
H   -4.0154968226   1.9621161302  -1.9470541997
H   -4.0380523473   2.5135387896   0.6088445008
*