! 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   -1.7499092362   0.1046703672  -1.8255895855
O   -0.7274976668   1.2102233957   0.6530000130
O   -2.5979358851  -0.6400871457  -2.7316555087
O   -1.0495513576   1.2742546075  -2.3162634599
O   -1.4140597408   3.9597902929   0.2195274492
O   -1.8869602000  -2.5533093492  -0.5233392928
O    4.3739027413  -3.0666416526   2.0109838958
O    3.5422646977   0.4745379315  -0.6208199346
N   -0.5285320881  -0.8935697559  -1.2749364998
N    0.2820120016  -2.5974643628   0.0888659989
N    1.9273723506  -1.0061539777  -0.2971407522
N    2.3144427450  -2.8840662703   1.0658002054
N    4.0278079365  -1.3014759164   0.7175566898
C   -2.6905516432   0.5020461149  -0.3886446481
C   -2.0632823220   1.1203001272   0.6981040270
C   -4.0571437415   0.2521955187  -0.3923184804
C   -2.8454440909   1.5026581042   1.7841034578
C   -0.0465544582   2.3142595691   1.2372100965
C   -4.8230180970   0.6416334259   0.6904552771
C   -4.2092427764   1.2664876568   1.7692119235
C   -0.0886003892   3.5159296448   0.3290492093
C   -0.7940350065  -2.0384165280  -0.5791494471
C    1.5510122865  -2.1313805298   0.2810677667
C   -1.6185807231   4.8327722284  -0.8616488621
C    3.5334664313  -2.4158945330   1.2464705801
C    3.1817120397  -0.6417485641  -0.0410964963
C    3.9389688877  -4.2667343874   2.6500486028
C    4.8753742896   0.9477004754  -0.4310550808
H   -4.5202064891  -0.2363825973  -1.2381664522
H   -2.3992411205   1.9722979173   2.6495557123
H    0.4055646253  -0.4769665044  -1.1668339242
H    0.9874012259   1.9924436633   1.3598389562
H   -0.4303807362   2.5498472958   2.2327795682
H   -5.8878912247   0.4560302721   0.6957881017
H   -4.8010651028   1.5681085109   2.6234859073
H    0.5660620565   4.2926449801   0.7508374926
H    0.3252945981   3.2446950444  -0.6508231519
H    0.0669936470  -3.4624208096   0.5682309582
H   -1.0061860921   5.7393437665  -0.7880897223
H   -1.4015601615   4.3523123957  -1.8222657451
H   -2.6671060094   5.1302975467  -0.8577240449
H    4.7921305564  -4.6162049051   3.2247202938
H    3.6564180818  -5.0278936865   1.9236200403
H    3.1028028582  -4.0795569546   3.3231354467
H    5.6096838879   0.2297044194  -0.7947091937
H    5.0747586866   1.1707251867   0.6165858767
H    4.9454883428   1.8615969328  -1.0143413373
*