! 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   -3.3378303600  -0.3770723379   0.5826830128
O   -0.7749496888   1.2659360982  -1.6380682183
N   -2.0663931436  -0.2769396254  -0.5363389006
C    1.5230566790  -1.0339303594  -0.0140395032
C    0.3494155990  -1.5031421348   0.8378233331
C    2.6092901233  -0.3408681497   0.8006016334
C   -0.7181672834  -2.2767135562   0.0718541506
C    3.7490366544   0.1897058846  -0.0607201022
C   -1.4340157783  -1.4910717467  -1.0206179856
C    4.8494075038   0.8760056203   0.7390317779
C    5.9743182574   1.4062754378  -0.1373287217
C   -1.6730781388   1.0003148612  -0.8488942102
C   -2.5025298363   1.9361905861  -0.1017420890
C   -3.4098941824   1.3321019845   0.6796911588
H    1.1729357545  -0.3462044034  -0.7887184233
H    1.9560370103  -1.8932990442  -0.5384025878
H   -0.1039630512  -0.6438261869   1.3431159110
H    0.7238512114  -2.1510339901   1.6362297503
H    3.0082579971  -1.0369216279   1.5468403852
H    2.1666345960   0.4878760840   1.3643130827
H   -1.4556709873  -2.6719963068   0.7770866544
H   -0.2699558946  -3.1517692998  -0.4076344066
H    3.3459205660   0.8941190652  -0.7967170069
H    4.1825185979  -0.6350315707  -0.6372706040
H   -2.1897249252  -2.1207094726  -1.4954600405
H   -0.7438860211  -1.1845050020  -1.8049656900
H    4.4190049420   1.7003724373   1.3162413560
H    5.2590048131   0.1738195111   1.4719642875
H    6.7516333166   1.8895796482   0.4566756414
H    6.4485117557   0.6034647877  -0.7054691895
H    5.6064019150   2.1421643267  -0.8551733561
H   -2.3803714316   3.0050703883  -0.1869035820
H   -4.1412890571   1.7974565345   1.3237882361
*