! 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   -1.5737408170   0.2904193535   1.5103099504
O   -2.1507039155   1.2529049158   2.4214129694
O   -1.4289205749  -1.0950018417   1.9171746109
O   -2.0105755843  -2.9992020455  -0.5433808862
O   -0.5581225580   2.9028120497   0.5469985929
O   -0.2044976271  -1.7070319306  -0.8199262058
N   -0.0356891551   0.7576971781   1.1010379032
N    1.5490405097   2.1809959163   0.1867876022
N    3.6805961087   1.7669405574  -0.5007406761
N    2.3939072525   0.0284870454   0.4441485353
C   -2.4837616737   0.3267161597  -0.0094893548
C   -2.3714419462  -0.7308193970  -0.9122171497
C   -3.3501746555   1.3826508308  -0.2425686403
C   -3.1476280562  -0.7103291982  -2.0616809951
C   -4.1058629129   1.3963713981  -1.4054072989
C   -4.0033288659   0.3537663273  -2.3112294675
C    0.2541697280   2.0054273215   0.6122227689
C   -1.3956548599  -1.8517961941  -0.7349185936
C    2.5817327324   1.2746433929   0.0454537706
C    4.6900355074   0.9201315212  -0.6795044012
C    3.3910355276  -0.8358838105   0.2591074090
C    4.5803835591  -0.4171311867  -0.3133973810
C    5.9323287720   1.4693193656  -1.2930439525
C    3.1580929342  -2.2378512122   0.7031987847
C   -1.1906730356  -4.1583953572  -0.3690786168
H   -3.4483433944   2.1861881095   0.4729674264
H   -3.0790208966  -1.5217088340  -2.7744685550
H   -4.7790929668   2.2209858535  -1.5947424170
H   -4.5955256821   0.3602032580  -3.2162782139
H    1.7522204943   3.1123013270  -0.1517540522
H    5.3973984232  -1.1068040357  -0.4695596479
H    6.3232222371   2.2902533709  -0.6903465886
H    6.7072258245   0.7118000723  -1.3892740045
H    5.7191779789   1.8729628798  -2.2839656327
H    3.9576737722  -2.9022968620   0.3829732387
H    3.0930760206  -2.2818400246   1.7921121696
H    2.2110435910  -2.6071792653   0.3092822920
H   -0.5471852944  -4.0560170790   0.5045525160
H   -0.5807242364  -4.3521768889  -1.2509546695
H   -1.8764720825  -4.9862116196  -0.2148491744
H    0.6988729000   0.0329912287   1.0104574317
*