! 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    0.0334600966  -2.7747350973  -0.0960637354
O   -0.5694052029  -3.2944679787  -1.3220417561
O   -1.2626161341  -1.8486150859   0.4872137441
O   -3.2534177683   1.2214084385   0.6471125239
O    2.7696653931  -2.1018540834   0.7134971384
O   -0.4140199645   2.0352787584  -2.8002879078
O    3.6225350064   4.1191343158  -1.8562893687
N   -4.1319393573  -0.8545662180   0.8355710298
N    0.9853320290  -1.4712757066  -0.5454618574
N   -0.0283811671  -1.4465844876   2.3681977438
N    2.8239033260  -0.0796868765  -0.2872590973
N    1.1720211698   0.9561165427  -1.5589611970
N    3.2211432624   2.0152468758  -1.0695776060
C   -1.1013950203  -1.1933493871   1.6596245944
C   -2.0874271005  -0.2754859829   2.0201933133
C   -3.2179451825   0.0859606701   1.1076082746
C   -1.8858250338   0.4138503586   3.2041877370
C   -0.7670110183   0.1406795172   3.9802256679
C    0.1351098225  -0.7972630064   3.5173940602
C   -4.2047529741  -2.1470132299   1.4800948609
C   -5.1806806790  -0.5900674809  -0.1262361416
C    2.2197170147  -1.2807857859   0.0129666211
C    2.3729011333   1.0056446949  -1.0063429757
C    0.7801458457   2.0297929232  -2.2381028601
C    2.8205663377   3.0753853164  -1.7557846800
C    1.5806698588   3.1503456624  -2.3800194441
C   -1.2779291011   0.9198752148  -2.6073615764
C    4.8958940965   4.0731295372  -1.2189624296
H   -2.6056114266   1.1558811849   3.5252826920
H    0.6084693204  -0.7182332839  -1.1400737600
H    1.0281294942  -1.0367806941   4.0812061125
H   -3.9430715374  -2.9513052876   0.7907178811
H   -3.5545050085  -2.2048211883   2.3483774161
H   -5.2237560160  -2.3190926458   1.8301759148
H   -4.9154200608   0.2413801687  -0.7724588324
H   -6.1247478665  -0.3567343143   0.3713167393
H   -5.3318902439  -1.4734933598  -0.7472429585
H    3.7500852042   0.0277651249   0.1053293757
H    1.2612611413   4.0222092511  -2.9319666888
H   -0.8539390541   0.0003414263  -3.0132639904
H   -2.1878572135   1.1542148062  -3.1535503575
H   -1.5284876494   0.7832380391  -1.5541294217
H    4.8035189495   3.9538796654  -0.1393189969
H    5.3652707673   5.0296471766  -1.4337777824
H    5.5183226490   3.2714231109  -1.6168121955
H   -0.5959968216   0.6531936531   4.9158049222
*