! 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   -2.5078127479   0.7139571302  -0.9355967634
O    4.6598716896  -0.3328867397  -0.7577255236
O   -2.8032886245   0.3848066861  -2.3103208712
O   -3.1010163990   1.8860378376  -0.3249306254
O    1.1903858340   2.4813658748   0.1517688496
O   -0.2235523492  -1.0454382602  -1.6301208713
O   -1.6388799508   1.1516582422   2.0758009435
O   -3.6905886027   1.1266569835   2.9636732443
N    3.1770809675   1.3196601194  -0.1709662427
N    1.3646588361   0.3690286324  -0.8374503321
N   -0.8602019538   0.9673301826  -0.7856851619
N    2.3763013957  -0.5142050803  -1.1304123456
C   -2.8656395939  -0.7052677449   0.0677892005
C    3.4289046885   0.0918129619  -0.7152256109
C   -3.0585691177  -0.5856842412   1.4457336154
C    1.8308693848   1.5208460768  -0.2333017324
C    0.0543961087   0.0137024099  -1.1314176610
C    4.8824226818  -1.6528344253  -1.2938294090
C   -3.0732628217  -1.9118278894  -0.5829452599
C    6.3577664012  -1.9550697705  -1.1829869442
C    4.1453125388   2.2365650895   0.3872573319
C   -3.4737153916  -1.7040677840   2.1555140470
C   -3.4542903882  -3.0255527650   0.1488358090
C   -3.6569212914  -2.9202581049   1.5141529208
C   -2.8554605613   0.6696690869   2.2293969389
C    6.6605749516  -3.3522920751  -1.7025471746
C   -1.3283907627   2.3764215165   2.7465601017
H   -0.5584126312   1.8239569194  -0.3184203421
H    4.5484539723  -1.6771777030  -2.3337714654
H    4.2876102161  -2.3731863132  -0.7268291245
H   -2.9504350367  -1.9906118176  -1.6528152998
H    6.9282787357  -1.2159004064  -1.7502287287
H    6.6696277883  -1.8732775009  -0.1391655578
H    3.6256384404   3.1363798933   0.7030649367
H    4.6382230959   1.7954601439   1.2507986632
H    4.8875165288   2.5075664807  -0.3598568151
H   -3.6409649255  -1.6287740191   3.2217054956
H   -3.6050558992  -3.9693003482  -0.3564884369
H   -3.9664812021  -3.7840848568   2.0864481929
H    7.7258234376  -3.5682034936  -1.6269730082
H    6.1299971464  -4.1166870605  -1.1324519388
H    6.3775542749  -3.4635018645  -2.7502962609
H   -1.4071562249   2.2666366867   3.8280622684
H   -1.9793967988   3.1847164938   2.4140196214
H   -0.3008185043   2.6090465141   2.4836415694
*