! 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    1.8120300142  -1.2578094433   0.6674293762
O    2.1283320753  -2.4224812271   1.4683318687
O    2.1755757499   0.0666682542   1.1407604847
O    3.7025138858   2.4110335898  -0.4833066047
O    4.6850673351   0.4197103395  -0.6773270503
O   -0.2157457579  -3.2613857564  -0.2758251355
O   -5.9811989174  -0.1399370398   1.4701550262
O   -2.0691611160   2.3152337429   1.9379342631
N    0.1632362262  -1.1384922513   0.4452421835
N   -1.9911387229  -1.9780169085   0.2658944821
N   -3.9845584133  -1.0593325748   0.8583104343
N   -2.0019967416   0.1935077485   1.0970934473
C    2.4649106727  -1.5195218391  -0.9811901129
C    2.0865162441  -0.4160505855  -1.9173149037
C    2.6663274891   0.8588353331  -1.8767179181
C    1.0746859918  -0.6636089322  -2.8384233813
C    2.2301590335   1.8419974225  -2.7609303091
C    0.6591081744   0.3129891443  -3.7300686938
C    1.2410379228   1.5693913283  -3.6925340131
C    3.7851512786   1.1773635614  -0.9460414147
C   -0.6402284121  -2.1990830160   0.1262047455
C   -2.6790122108  -0.8924151121   0.7647602429
C   -4.6714118951  -0.0353954411   1.3447291099
C   -2.7021475855   1.2122011544   1.5860959438
C   -4.0770054759   1.1578246079   1.7402330607
C    4.7374978915   2.8509163152   0.3956041604
C   -6.6153681556  -1.3552338049   1.0818584634
C   -0.6516967508   2.3739868188   1.7986311229
H    2.0768801597  -2.4818212580  -1.3145005148
H    3.5405097929  -1.6273647231  -0.8425078442
H    0.6122316435  -1.6425045069  -2.8664788941
H   -0.3005598642  -0.2777899222   0.7691302531
H    2.6778313348   2.8263581384  -2.7417697154
H   -0.1170167530   0.0895445403  -4.4498952373
H    0.9290570526   2.3391537748  -4.3856878929
H   -2.5708496522  -2.7665310336   0.0096667484
H   -4.6466254214   1.9838329144   2.1403246375
H    5.7146217392   2.8227004992  -0.0867319538
H    4.4935041495   3.8783630251   0.6508717712
H    4.7651760863   2.2516766582   1.3057202887
H   -6.4798450838  -1.5598134112   0.0196832093
H   -6.2510926368  -2.2044609114   1.6601596074
H   -7.6732973910  -1.2119178761   1.2859912307
H   -0.1534914057   1.6264171615   2.4167995596
H   -0.3427099757   2.2637120398   0.7583057821
H   -0.3637741421   3.3627383506   2.1458491776
*