! 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   -1.4161234289   0.8517362690   1.1114627923
O   -2.2403219936  -0.0700133924  -2.4451752548
N   -1.8114437443  -0.1517101655  -0.1947718892
C    2.0193009076  -2.1918481732  -0.4687565475
C    0.5695924910  -1.9357544933  -0.8771261682
C    2.6008146822  -1.1722279287   0.5113761525
C   -0.4267195407  -2.1555818388   0.2557765734
C    2.6530154108   0.2517610879  -0.0330663939
C   -1.8143447055  -1.5939775336  -0.0218156254
C    3.3630685973   1.2445427128   0.8833817211
C    2.6648107680   1.4634338215   2.2179305804
C   -1.9677335100   0.4983539759  -1.3956095700
C   -1.7590457332   1.9233889725  -1.1799856936
C   -1.4572590161   2.2278996095   0.0908549009
H    2.6416242050  -2.2077612914  -1.3690960929
H    2.0991696860  -3.1928634938  -0.0321624685
H    0.3070961312  -2.5941577443  -1.7100332570
H    0.4837769626  -0.9193886373  -1.2702343354
H    3.6166952849  -1.4867806291   0.7734440659
H    2.0377070780  -1.1935551843   1.4488155399
H   -0.0515449601  -1.7291779713   1.1909453607
H   -0.5371050341  -3.2265668290   0.4466049926
H    1.6397132708   0.6202316740  -0.2260448507
H    3.1594561744   0.2403948926  -1.0043488966
H   -2.5000710802  -1.8530741000   0.7876841860
H   -2.2311584198  -2.0143397301  -0.9369935438
H    4.3910375783   0.9108158235   1.0581134050
H    3.4429938425   2.2041211830   0.3645347152
H    3.1643451172   2.2370713807   2.8035060621
H    1.6291448178   1.7794538967   2.0728422681
H    2.6462548513   0.5595327547   2.8285412754
H   -1.8376906786   2.6422904528  -1.9812146414
H   -1.2610535931   3.2033756800   0.5111929292
*