! 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   -3.1785280452  -0.1493740579  -0.7038252357
O   -0.3003935576   1.2745719782   1.2645970496
N   -1.8611545426  -0.1412955679   0.3615900675
C    1.7359182804  -2.0381220327   0.3281303221
C    0.5577420345  -1.8245651012  -0.6190415368
C    3.0112380095  -1.3194011106  -0.1091880618
C   -0.7667911776  -2.3286263810  -0.0521013744
C    3.0271124262   0.1597093629   0.2599484219
C   -1.4081581103  -1.3847832727   0.9585725173
C    4.2367426423   0.9075171718  -0.2858281215
C    4.2999565367   2.3506737726   0.1918090382
C   -1.2670711261   1.0855696616   0.5380584262
C   -1.9805079348   2.0637908433  -0.2732282212
C   -3.0014178416   1.5357724402  -0.9643768673
H    1.9242758576  -3.1135836235   0.3991327694
H    1.4748886679  -1.7132313480   1.3411331625
H    0.7669939706  -2.3485077337  -1.5557870978
H    0.4670675596  -0.7678037212  -0.8888695560
H    3.1422822122  -1.4355181365  -1.1913971767
H    3.8791468584  -1.8032833539   0.3492765359
H   -0.6161885703  -3.2926711594   0.4424136789
H   -1.4765938099  -2.5211073761  -0.8619877542
H    3.0093067332   0.2485903420   1.3518119648
H    2.1130541534   0.6487027304  -0.0894941440
H   -0.7050309713  -1.1103300091   1.7441677377
H   -2.2547308032  -1.8688262619   1.4497315475
H    5.1538337866   0.3869524047   0.0088960144
H    4.2144176564   0.8835492703  -1.3799169818
H    5.1532400879   2.8806118839  -0.2347724685
H    3.3993031881   2.9024006103  -0.0860142560
H    4.3920055930   2.4039518294   1.2787041050
H   -1.6961434122   3.1049611142  -0.2985919320
H   -3.6824222948   2.0421489401  -1.6331797591
*