! 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
Cl   2.0318054713  -1.1531107366   3.1355543759
Cl  -3.6303839079  -0.5470748608  -3.8707145167
Cl   2.9858424434  -4.8300429921  -0.6587020365
S   -0.8165041589   2.2834428989   1.8173934445
N    1.6718942228   2.7357246238   0.2604507222
N   -0.0943273792  -0.1654213366   1.2280067570
N    1.1990387432   2.7165477011  -0.9858414359
N    1.7293106758   4.8039670193  -0.3754127351
C    1.7006588080   1.5326857496   1.0447962838
C   -2.3978756682   1.4019425482   1.6823736359
C    0.3004379330   1.0272786481   1.3232376823
C   -2.6967668373   0.9265001157   0.2901466095
C   -2.6145193001   1.7850900341  -0.8013739787
C   -3.0710447073  -0.3943142090   0.0723078680
C    0.6945111469  -1.2170878309   0.7869688462
C   -2.9021220706   1.3407330985  -2.0817121881
C   -3.3675912253  -0.8557117737  -1.2014316048
C    1.9784124273   3.9864710304   0.6163919697
C    1.6822333113  -1.8096062499   1.5744390254
C    0.4329220989  -1.7804759001  -0.4619844331
C   -3.2765430748   0.0193325069  -2.2710669203
C    2.3883069913  -2.9208881472   1.1416437343
C    1.1341593745  -2.8805914713  -0.9172290908
C    2.1080812884  -3.4453133000  -0.1075702026
C    1.2541266042   3.9764571944  -1.3285049193
H    2.2083939599   1.7472955873   1.9860041155
H    2.2819585289   0.7748320842   0.5195718120
H   -3.1340420335   2.1377648090   2.0140229931
H   -2.4176696807   0.5800530856   2.3964783222
H   -2.3092063036   2.8145669963  -0.6623134965
H   -3.1254911137  -1.0834359203   0.9055136832
H   -2.8308323683   2.0188655885  -2.9213694387
H   -3.6537551664  -1.8877341716  -1.3535096848
H    2.3757865832   4.2432928291   1.5858728173
H   -0.3403976472  -1.3392120480  -1.0771837284
H    3.1470854543  -3.3634768342   1.7719738754
H    0.9172416784  -3.2935356419  -1.8924719861
H    0.9431874746   4.3161802938  -2.3041638538
*