! 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   -1.5335635594   1.5868882208   1.1769834924
O   -0.9980462038   1.1609215176   2.4496136489
O   -2.0986772607   2.9082922799   1.0406163443
O   -1.4948928024   1.9068372176  -1.7378974409
O    3.7439362201   0.0218447507   1.1730866764
O    4.7863904708  -0.0945257261  -3.3479389294
N   -3.9513011166   0.6990327024   0.1671065111
N   -0.2828440744   1.3942263481   0.1104121623
N   -4.6523900835  -0.3976298194  -0.0499607608
N   -1.7159554284  -3.0771512235   1.5372127589
N   -0.2527279814  -1.4724525955   1.1987869513
N   -0.4904636087  -3.4530245598   1.7798320611
N    0.6510454603   1.2641572448  -2.0105696606
N    0.3938881121  -2.5202388566   1.5897183850
N    2.1857094525   0.6357198326  -0.3809043471
N    2.7157060247   0.5916566625  -2.6784705679
C   -2.7267227524   0.4062335348   0.6572939042
C   -2.6410034768  -0.9738290132   0.7538717752
C   -3.8870815204  -1.4132774688   0.2935245345
C   -1.5467023051  -1.8208230832   1.1715488887
C   -4.5635120864   1.9812835653  -0.1268449577
C   -0.4478150931   1.5517979644  -1.2396736783
C    1.9051974173   0.8101241647  -1.6599682206
C   -0.1358409642  -4.7750950337   2.2469871163
C    3.4065449584   0.1975256272  -0.0900718774
C    3.9267899976   0.1473364953  -2.3752614587
C    4.3466499943  -0.0777545490  -1.0693999555
C    2.8037008557   0.3483498853   2.1947839341
C    4.3853964092   0.1398927880  -4.6946878053
H   -4.2375825964  -2.4285523477   0.1941367668
H    0.5864383777   0.9556177632   0.4458919044
H   -3.9345439664   2.5672580770  -0.7884025414
H   -4.7616503966   2.5376474023   0.7855676962
H   -5.5038064658   1.7693060873  -0.6245520215
H    0.6357555472  -5.1921857782   1.6059626262
H   -1.0217638028  -5.3987131423   2.2058638690
H    0.2262414442  -4.7206053950   3.2706782128
H    5.3383057094  -0.4354806149  -0.8337371450
H    2.5179416506   1.4003092025   2.1588104487
H    3.3140244946   0.1541888568   3.1345576572
H    1.9142580837  -0.2781796523   2.1391429314
H    3.5333193970  -0.4786367255  -4.9770864691
H    5.2418157209  -0.1312031805  -5.3066395919
H    4.1398411092   1.1881485508  -4.8664134892
H    0.5021505618   1.3768502301  -3.0048599949
*