! 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   -2.7267233232  -0.8243066402  -1.1337271471
O   -1.9368149573   2.1946336398   0.9670371708
N   -2.1644433918   0.0534609002   0.2013062060
C    2.0868803937  -1.4484103961   0.0633478389
C    0.5615164014  -1.4701332540   0.1413423667
C    2.6544701323  -0.1274826454  -0.4476019775
C   -0.0062277362  -0.6026326647   1.2583312823
C    4.1672550325  -0.1415931298  -0.6564383215
C   -1.5273048874  -0.6010136972   1.3329829295
C    5.0014896160  -0.3587172077   0.6045782150
C    4.7984366960   0.7114531949   1.6676559271
C   -2.3010972853   1.4143528653   0.0954183553
C   -2.9320206492   1.7201005624  -1.1797374709
C   -3.2003464958   0.6269678779  -1.9107456342
H    2.4162039905  -2.2508469247  -0.6045158936
H    2.5002301238  -1.6875286372   1.0485425553
H    0.2241525067  -2.5004684081   0.2933232335
H    0.1570186836  -1.1579077604  -0.8267853375
H    2.3822104297   0.6899983651   0.2260333873
H    2.1776419674   0.1085032730  -1.4046061644
H    0.3422624414   0.4288106379   1.1715451334
H    0.3625351297  -0.9699737009   2.2205697860
H    4.4671290408   0.8066813413  -1.1141809840
H    4.4164878250  -0.9198008885  -1.3853424496
H   -1.8601878722  -0.0837968280   2.2332356902
H   -1.9126331396  -1.6201354693   1.4012069712
H    4.7917503717  -1.3433588082   1.0320089958
H    6.0568909575  -0.3803334135   0.3186412069
H    5.4778571109   0.5652292414   2.5088641047
H    4.9858013229   1.7099008384   1.2659473013
H    3.7841243594   0.7058879193   2.0700175296
H   -3.1510646301   2.7317296594  -1.4860104961
H   -3.6609955297   0.5806561580  -2.8867188726
*