! 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   -3.1951671718  -0.5046369899   0.0078744949
O   -0.3685268766   1.9787308726  -0.1667709387
N   -1.6868806908   0.1766587536   0.3641853575
C    1.5200265572  -1.0779060637  -0.7022409005
C    0.2774869265  -1.9472276491  -0.5272258478
C    2.6669600157  -1.4199261682   0.2422760061
C   -0.3780221106  -1.8821369021   0.8488415130
C    3.8924168896  -0.5279722920   0.0588798146
C   -0.7950482227  -0.4874192218   1.2978656238
C    3.6948199745   0.9045913665   0.5437052400
C    4.9289664188   1.7694851048   0.3386371542
C   -1.4060964144   1.3423880940  -0.3074895321
C   -2.5340151888   1.6600308010  -1.1712785811
C   -3.5318157020   0.7675872023  -1.0890181750
H    1.2491457897  -0.0248909538  -0.5984024987
H    1.8722667949  -1.1879131640  -1.7330513532
H    0.5351061173  -2.9914040027  -0.7298039764
H   -0.4566529182  -1.6723067279  -1.2909772984
H    2.9520974218  -2.4658765064   0.0878432225
H    2.3380938239  -1.3508283214   1.2849680098
H    0.2944829306  -2.2739501340   1.6161611303
H   -1.2456874282  -2.5493777931   0.8632401093
H    4.1838207802  -0.5202072679  -0.9978113144
H    4.7383727197  -0.9650851731   0.5991137334
H    0.0689954154   0.1666511001   1.4068950460
H   -1.2734599220  -0.5388470102   2.2785100481
H    2.8442311164   1.3654534944   0.0337723344
H    3.4328578070   0.8878895038   1.6068073495
H    4.7732709226   2.7853093873   0.7057273825
H    5.7951825181   1.3609505552   0.8638320324
H    5.1923918205   1.8415225526  -0.7188831600
H   -2.5427954668   2.5350285534  -1.8033532976
H   -4.4735328846   0.7741723642  -1.6186245216
*