! 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   -1.7315467024  -0.4228703845  -1.9704139573
S   -3.6970258313   1.3561168565   1.3870315531
O   -2.4082752067  -1.5717470770  -2.5303437731
O   -1.3614080999   0.6770327154  -2.8315552970
O   -1.2328848507   2.6787746283   1.4902271332
O   -1.2660283208  -2.4775791220   0.0910089106
O   -0.2468525456   1.8573935201  -0.3469687201
O    5.1450264030  -1.0894026117   1.8181654355
N   -0.3155790984  -0.9113913686  -1.2540855502
N    0.9078447629  -1.9675808521   0.4179854719
N    2.1922993109  -0.3775937806  -0.6868806225
N    3.0254377505  -1.5737103765   1.1546053336
N    4.3658340230   0.0404856120   0.0741508043
C   -2.7337208107   0.1457347860  -0.6289371422
C   -2.4121323949   1.1268583280   0.2790548523
C   -4.0164181947  -0.4099509463  -0.4252263592
C   -4.6496203397   0.1669369679   0.6342162568
C   -0.2996196237  -1.8299002246  -0.2403362472
C   -1.1775008954   1.9141717811   0.4139486719
C    2.0781712321  -1.2745536413   0.2764635251
C    3.3612295716   0.2626576215  -0.7486889172
C    4.1396526610  -0.8857303847   1.0037124103
C    3.5169257322   1.2707282104  -1.8284099538
C   -0.0940860930   3.4922534192   1.7818621616
C    5.0002852826  -2.0431602560   2.8699187689
H   -4.4492423026  -1.1947117470  -1.0257092852
H    0.5337128299  -0.3430731088  -1.4037488932
H   -5.6361655003  -0.0625060224   1.0079813960
H    3.5725631929   0.7665265914  -2.7952604161
H    2.6495554265   1.9296970335  -1.8620825350
H    4.4193878175   1.8605705601  -1.6935011288
H    0.0820500231   4.2235223289   0.9933504299
H   -0.3296452191   4.0085425570   2.7078030724
H    0.7992652215   2.8842042498   1.9240329850
H    5.9473679313  -2.0363265087   3.4022161617
H    4.8114467253  -3.0434632502   2.4812880601
H    4.1996076978  -1.7636537106   3.5544741405
H    0.8945992336  -2.6478491094   1.1677169078
*