! 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   -3.3028008065  -0.5616562221   0.3519185101
O   -0.7940693369   1.6351275820  -1.4009002801
N   -1.9014988052  -0.1691062791  -0.5159877261
C    1.5380259427  -0.2458093575   0.7340327341
C    0.3694948100  -1.0562121690   1.2912367445
C    2.6459958977  -1.0899083109   0.1140159136
C   -0.3594060058  -1.9461519216   0.2898234444
C    3.8189277963  -0.2758682956  -0.4267345000
C   -0.9713397025  -1.2159864709  -0.8989625053
C    4.6130519094   0.4814417515   0.6317523050
C    5.8018337187   1.2282602419   0.0456414146
C   -1.7421805917   1.1693504993  -0.7801436365
C   -2.8702803580   1.8908990523  -0.2087192893
C   -3.7535968650   1.0908162040   0.4063273209
H    1.9456822052   0.3492916984   1.5559136220
H    1.1798727828   0.4794719347  -0.0033220738
H   -0.3464157549  -0.3710221164   1.7555777204
H    0.7338215957  -1.6928678454   2.1033353632
H    2.2367500872  -1.6845708357  -0.7084100504
H    3.0123631067  -1.8121715862   0.8529761424
H   -1.1372739843  -2.5096661020   0.8146541939
H    0.3157476001  -2.7037338249  -0.1159957284
H    3.4508852579   0.4317295069  -1.1784832769
H    4.4989503259  -0.9496543716  -0.9583945202
H   -1.4819550588  -1.9284717448  -1.5507926150
H   -0.2037076371  -0.7352048894  -1.5039351644
H    3.9663131057   1.1934337880   1.1515496651
H    4.9630488030  -0.2228900877   1.3935490807
H    6.4944222018   0.5475134334  -0.4540086930
H    5.4818665176   1.9679581487  -0.6914376334
H    6.3632311959   1.7579898916   0.8170359771
H   -2.9647580613   2.9631816765  -0.2890814850
H   -4.6692398422   1.3743129162   0.9046418537
*