! 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   -2.2518870379  -1.4932410563  -0.0897119568
O   -1.5256831230   1.1330144546   1.0220066753
O   -1.9496854412  -1.8362044423   1.2861728170
O   -2.8921319338  -2.4723542328  -0.9425026969
O    0.6783371972   1.2684879853   2.8791069656
O   -1.4656072669  -0.4450523487  -2.7799097505
O    2.9791894702  -1.4729034007   1.5275994920
O    5.1394259925   0.5129218169  -1.8758962381
N   -0.7634364856  -1.1022408650  -0.7223052645
N    0.7343337742  -0.2735655401  -2.2908606084
N    2.9742192010   0.1051073467  -2.1043808316
N    1.8026446931  -0.8816428835  -0.3226530833
N    4.1072711417  -0.4943204666  -0.1192230412
C   -3.1978878055  -0.0094579470  -0.1551615786
C   -2.7468280183   1.1565920525   0.4818635838
C   -4.4358582309  -0.0554050722  -0.7814895838
C   -3.5884181836   2.2675626101   0.4884622557
C   -0.9984338805   2.3456624606   1.5491253550
C   -5.2581026059   1.0570702128  -0.7707350942
C   -4.8283110311   2.2078074532  -0.1285648248
C    0.4671225552   2.1872918961   1.8412230942
C   -0.5751217989  -0.6079811223  -1.9783405127
C    1.8747307083  -0.3579573002  -1.5435219995
C    1.9929117884   1.3222992026   3.3765285122
C    2.9484015638  -0.9418806461   0.3329232758
C    4.0536823282   0.0207832102  -1.3343573736
C    1.7696900451  -1.9995588286   2.0823285488
C    6.3510303156   0.5051622022  -1.1201905741
H   -4.7601459320  -0.9599330353  -1.2762247277
H   -3.2945781725   3.1857172660   0.9765621966
H    0.0503863905  -1.1576276986  -0.0975093647
H   -1.5406929260   2.6321537291   2.4556872806
H   -1.0999881517   3.1540576409   0.8190818841
H   -6.2231240826   1.0219724110  -1.2561864932
H   -5.4636821149   3.0833350834  -0.1049818154
H    1.0063762612   1.8923427990   0.9307714862
H    0.8349635548   3.1864107458   2.1135668184
H    0.8547348612   0.1191342965  -3.2162320322
H    2.7474524295   1.1791927501   2.5946560039
H    2.2031929766   2.2821127374   3.8643518408
H    2.1103478454   0.5312984512   4.1165579255
H    1.3815751760  -2.8190364013   1.4773139529
H    1.0110138953  -1.2261838029   2.1978910618
H    2.0417388438  -2.3803164105   3.0626359285
H    7.0952643104   0.9725211837  -1.7588835074
H    6.6663095706  -0.5094254225  -0.8792416015
H    6.2513485805   1.0813349936  -0.2007948813
*