! 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   -0.4192496046   0.5945102935  -0.4428709944
O    2.0554837866   1.1502577795  -0.8921443433
N   -1.5785350272  -1.1974071439   0.9298204126
N    1.8594750534  -0.6508842283   0.4735134603
N   -0.2555666534  -1.4271225684   1.0887970335
N    3.9406973371   0.1446285895  -0.1439114762
C   -3.2280226797   0.2798890986  -0.1806481705
C   -1.8445949713  -0.1943181555   0.1699531984
C   -3.3887978537   1.7396044355   0.2590608830
C   -4.2681742826  -0.5835668585   0.5295667842
C   -3.4256057675   0.1751666467  -1.6976390221
C    0.4875661935  -0.5875690919   0.4412113680
C    2.4910797317  -1.7014537385   1.2600070890
C    2.6101367033   0.2776083628  -0.2352127783
C    4.8682200879   1.0187074477  -0.8207958336
H   -2.6892067013   2.4043613666  -0.2520230850
H   -4.3955656070   2.0924495286   0.0287357135
H   -3.2324045414   1.8532006996   1.3331937698
H   -4.1653944398  -0.5355292052   1.6141538994
H   -5.2691385615  -0.2308301618   0.2749129036
H   -4.1996031660  -1.6309054106   0.2338244862
H   -2.7274790662   0.8081499956  -2.2493246847
H   -3.2930131032  -0.8501687031  -2.0470072209
H   -4.4340191277   0.4929677320  -1.9690553752
H    1.7239274681  -2.3078108058   1.7266670006
H    3.1093476991  -1.2786011150   2.0518092611
H    3.0948424659  -2.3534334093   0.6285114904
H    4.3446428758  -0.5928568507   0.4076916089
H    5.4898615851   0.4559620428  -1.5173849491
H    5.5193681693   1.5174218386  -0.1029162872
H    4.3323434773   1.7790048239  -1.3797674227
*