! 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   -1.8054196502  -1.3110248827   0.3225818489
O   -0.3134391472  -1.0527616795  -0.2898336411
O   -1.8627749460  -0.8062865920   1.6695114809
O   -1.9356115138  -2.7243204508   0.0645157319
N    1.7779612728   2.3821901749  -0.0001994889
N   -0.2720776201   1.2059669921   0.1459095305
N   -2.7769212128  -0.4457615533  -0.6393155157
N   -0.1450461232   3.4601717600   0.5882214418
C    2.4217576410  -1.2568751704  -0.7855072709
C    2.7900356432  -2.0671421273   0.4592007771
C    1.7365766660   0.0370176674  -0.4560938041
C    3.4890326708  -3.3774416638   0.1237375107
C    2.4019409284   1.2611918552  -0.3349944694
C    0.3770958625   0.1193694353  -0.1809746983
C    3.8409803627  -4.1897717535   1.3604328365
C    0.4645599248   2.3170365789   0.2311152018
C    3.8740033330   1.3638808458  -0.5790870608
C   -1.5694697564   3.6163840892   0.7607761994
C   -3.7480276370   0.4542344073  -0.0308570730
C   -3.1180822702  -1.0212893324  -1.9319612816
C   -2.3328906355   3.7598026591  -0.5464785581
H    3.3264679402  -1.0560210847  -1.3635382914
H    1.7895912675  -1.8646074709  -1.4375146601
H    1.8856853153  -2.2751395252   1.0391514125
H    3.4342934976  -1.4636979011   1.1072795699
H    2.8472537590  -3.9726191250  -0.5333557423
H    4.3984535746  -3.1685647590  -0.4483667162
H    4.3364483428  -5.1256373127   1.0972387059
H    4.5127989143  -3.6389642833   2.0220449788
H    2.9488622624  -4.4432229213   1.9368648040
H    4.2225564626   2.3734916088  -0.3734242774
H    4.1206512170   1.1232748677  -1.6149754742
H    4.4344917558   0.6718616642   0.0514713160
H    0.4268423862   4.2879581047   0.5596568332
H   -1.9524962833   2.7719728637   1.3343381893
H   -1.7203665699   4.5027248156   1.3770013574
H   -4.5996941209  -0.0787423073   0.3976365711
H   -4.1153353467   1.1146371593  -0.8127095093
H   -3.2844654347   1.0680480214   0.7340164466
H   -3.4251401989  -0.2095245833  -2.5884787643
H   -2.2551755840  -1.4967426008  -2.3939852372
H   -3.9310568475  -1.7472963559  -1.8680137368
H   -1.9871310110   4.6282902206  -1.1092452509
H   -3.3983467316   3.8924713736  -0.3523759583
H   -2.2122248241   2.8778435972  -1.1754663660
*