! 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   -2.9639728065  -0.2001028235   0.9916348092
O   -1.9735018560   0.9908913712  -2.4378369522
N   -2.2727173983  -0.2698309791  -0.5538598078
C    1.8790577272  -1.3792773302   0.9425031570
C    0.3733405673  -1.2893777137   0.7060974273
C    2.6757901064  -0.1938170905   0.4090240116
C   -0.0254660501  -1.3349827648  -0.7637302038
C    4.1553263369  -0.2671711729   0.7664521633
C   -1.5257889968  -1.4360336038  -0.9988134968
C    4.9638887125   0.9135261525   0.2433368030
C    6.4385093075   0.8319681958   0.6071657314
C   -2.4222163210   0.8682701227  -1.3038419074
C   -3.1805889617   1.8390283355  -0.5286147075
C   -3.5183948740   1.3914739120   0.6912789232
H    2.2621004863  -2.3058707200   0.5007626459
H    2.0543058521  -1.4645759256   2.0197046588
H   -0.0023279906  -0.3725399378   1.1708991071
H   -0.1117694738  -2.1192867598   1.2310458062
H    2.2515438381   0.7343525923   0.8086669987
H    2.5747817609  -0.1295496504  -0.6789971307
H    0.4280644701  -2.2126167186  -1.2353145698
H    0.3595139301  -0.4652272393  -1.3009567589
H    4.5787041948  -1.1980882704   0.3726779491
H    4.2629522682  -0.3236695422   1.8555246135
H   -1.9360657537  -2.3149212802  -0.4972813683
H   -1.7320189360  -1.5613771292  -2.0620989639
H    4.8598733667   0.9711277644  -0.8447043844
H    4.5426674446   1.8439658473   0.6370986989
H    6.9010425287  -0.0680181372   0.1966648208
H    6.9940608038   1.6890328237   0.2229873584
H    6.5811681988   0.8085911557   1.6895709248
H   -3.4337349113   2.8144353019  -0.9150908944
H   -4.0751459463   1.9133637675   1.4559613217
*