! 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    2.3641493885  -0.8130450027  -1.5490256210
O    3.2460958792   0.2636116620   1.2588170108
O   -0.2672201627   0.5602291459  -1.8097968469
N   -0.8751681516  -0.1142374005   0.2782827947
C    4.0212450744  -0.5110240030  -0.9076379771
C    4.0414776429  -0.7013881023   0.5911348930
C    1.4461662161   0.0046175415  -0.2801432774
C    1.9755494908   0.4741007796   0.8668093847
C    0.0291300730   0.2042469662  -0.6828504574
C    1.2769499160   1.3510551675   1.8567260632
C   -2.2687394097  -0.0034117865   0.2612227540
C   -3.0089520286   0.5203767641  -0.7996860109
C   -2.9408966810  -0.4515839347   1.4017883840
C   -4.3928018995   0.5847705228  -0.7020688831
C   -4.3201280414  -0.3820368089   1.4825297302
C   -5.0593674296   0.1377349491   0.4281565227
H    4.3618900663   0.4896362215  -1.1774500045
H    4.6863071881  -1.2340234081  -1.3794999028
H    3.7113429830  -1.7097187688   0.8546651332
H    5.0515331646  -0.5624814276   0.9761445169
H    1.0291405274   0.8026826057   2.7687131769
H    0.3678824804   1.7986896876   1.4662003913
H    1.9425468451   2.1659212979   2.1471154011
H   -0.4952486509  -0.5287117754   1.1157485657
H   -2.5268281451   0.8742147985  -1.6958148097
H   -2.3773193560  -0.8591004720   2.2335067442
H   -4.9531203536   0.9929399050  -1.5335418967
H   -4.8168019903  -0.7370374170   2.3762085604
H   -6.1382350156   0.1923397446   0.4880066272
*