! 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   -1.9147397561   0.1134435827  -1.5550322906
O   -0.9938240819   0.8416203669   2.0173039922
N   -1.6669873813  -0.1852608093   0.0916895176
C    1.2848198427  -1.4344166960  -0.6278642369
C    0.3396047006  -2.5565446401  -0.1948765797
C    2.3266438891  -1.0566628701   0.4200127584
C   -0.5850244677  -2.2640703290   0.9875352173
C    3.3486888167  -0.0363730725  -0.0796725763
C   -1.8661286231  -1.5099857344   0.6591461217
C    2.8117020928   1.3782157663  -0.2920770470
C    2.4309568179   2.0875363708   0.9995205336
C   -1.2114431977   0.8876657001   0.8115883274
C   -1.0587401677   2.0203636935  -0.0892521104
C   -1.3965732400   1.7343593165  -1.3567269945
H    0.7222143879  -0.5502894861  -0.9341061081
H    1.8092823163  -1.7710175962  -1.5285385909
H    0.9534990450  -3.4248374736   0.0637381977
H   -0.2632950132  -2.8734550542  -1.0527405922
H    2.8596864722  -1.9634823800   0.7248453840
H    1.8394632287  -0.6816477012   1.3249042314
H   -0.0477129860  -1.7471162331   1.7843963723
H   -0.9112630104  -3.2132130499   1.4214381969
H    3.7784504670  -0.4022966848  -1.0181658547
H    4.1812781419   0.0132535332   0.6297960238
H   -2.4734008038  -1.3994360250   1.5590424889
H   -2.4664282399  -2.0867731516  -0.0467007839
H    3.5784510588   1.9670562773  -0.8036499546
H    1.9524412335   1.3615937720  -0.9692018418
H    1.6136669098   1.5917644709   1.5243940008
H    3.2800570708   2.1334250630   1.6857359885
H    2.1136202377   3.1140709744   0.8078740412
H   -0.7121329586   2.9845161198   0.2503331083
H   -1.3788765531   2.3944999330  -2.2119513849
*