! 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   -2.4455531901   0.7355098252  -1.0867110156
O    4.6812886567  -0.4764807404  -0.7369488333
O   -2.7575597214   0.3316091048  -2.4386431860
O   -3.0267704895   1.9429347631  -0.5356078856
O    1.2837072700   2.4923874315  -0.0876633839
O   -0.1970601839  -1.0808296096  -1.7226743487
O   -3.3597043170   1.2059745683   2.9450969580
O   -1.3920765327   1.3461870108   1.8955888073
N    3.2383597651   1.2515301982  -0.2884846982
N    1.4140507880   0.3248037436  -0.9589383393
N   -0.7965983816   0.9786096292  -0.9684852265
N    2.4049105060  -0.6047598654  -1.1749667334
C   -2.8029511104  -0.6230229116  -0.0014374096
C    3.4641364514  -0.0108119228  -0.7591513159
C   -2.8784558599  -0.4445512209   1.3827992538
C    1.9008914722   1.4933707843  -0.4018094370
C    0.1003566404  -0.0103050538  -1.2608996648
C    4.8799132454  -1.8306236643  -1.1897764970
C   -3.1240486607  -1.8374992631  -0.5857840005
C    6.3347114916  -2.1788264598  -0.9807641871
C    4.2207508428   2.1638724278   0.2521140545
C   -3.2841425740  -1.5168836754   2.1659392789
C   -3.5076437815  -2.9026143983   0.2156056704
C   -3.5878747520  -2.7413523312   1.5873440144
C   -2.4545763759   0.8098574554   2.0741798197
C    6.6149566777  -3.6080707090  -1.4206496231
C   -3.0396609782   2.3436142585   3.7518237981
H   -0.4888712995   1.8263410688  -0.4887573693
H    4.6012547418  -1.8992904420  -2.2441824232
H    4.2282871063  -2.4977397414  -0.6199626552
H   -3.0872406794  -1.9615961876  -1.6580913908
H    6.9637939838  -1.4866734006  -1.5456580482
H    6.5902613317  -2.0603336191   0.0750225523
H    4.6809563255   1.7468788421   1.1451576349
H    4.9875987156   2.3812021491  -0.4877529693
H    3.7211843962   3.0909317397   0.5174877926
H   -3.3478876599  -1.4065016345   3.2399781545
H   -3.7511385855  -3.8520575242  -0.2407057908
H   -3.8922202318  -3.5667677081   2.2164081452
H    6.0207483307  -4.3270722606  -0.8540515205
H    6.3938271352  -3.7552568663  -2.4791388472
H    7.6643880797  -3.8589721543  -1.2677811509
H   -2.1594969646   2.1574449169   4.3670104378
H   -3.9013502982   2.5031612639   4.3932779379
H   -2.8758210772   3.2298564902   3.1393593690
*