! 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   -3.5120905624  -0.6679148854  -0.0479128740
O   -1.4358733418   2.4647700602  -0.2920658814
N   -2.1537235456   0.3293338534   0.1260671127
C    2.1822967648  -0.7272567746   0.4477460726
C    1.0755101833  -1.7363538452   0.1603242926
C    3.4913287368  -1.3980158822   0.8471494675
C   -0.2112793220  -1.1234754569  -0.3820912169
C    4.5892298839  -0.4261940538   1.2717800254
C   -0.9047330269  -0.2160193614   0.6251413433
C    5.0348196516   0.5680503609   0.2018030107
C    5.6040172145  -0.0856086250  -1.0491466072
C   -2.3190278464   1.6151575861  -0.3260717480
C   -3.6817647123   1.7607664043  -0.8170418525
C   -4.4001141116   0.6314172724  -0.7250813992
H    1.8759193247  -0.0442546429   1.2473765639
H    2.3326313256  -0.1052465534  -0.4406656529
H    0.8537801225  -2.3083484331   1.0681154995
H    1.4400063008  -2.4645116440  -0.5703835042
H    3.8427489261  -2.0277542654   0.0229861253
H    3.2984765272  -2.0840097417   1.6786368394
H   -0.8925508400  -1.9292387984  -0.6711057214
H    0.0009817013  -0.5547619273  -1.2922293077
H    5.4607647747  -1.0018790977   1.6007433869
H    4.2479206984   0.1291628081   2.1515924266
H   -0.2814157991   0.6405725034   0.8792346035
H   -1.0989697564  -0.7515942216   1.5577550831
H    4.2029268823   1.2226322418  -0.0747849957
H    5.7928453009   1.2253686020   0.6369630139
H    6.4262232020  -0.7624135634  -0.8047242046
H    4.8540558068  -0.6654126800  -1.5901344058
H    5.9922544590   0.6618131189  -1.7431303758
H   -4.0537938233   2.6932062060  -1.2137015915
H   -5.4279829909   0.4748262880  -1.0188502125
*