! 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    2.2420080606   1.8064009635  -0.1268231531
O    2.8556811954   0.3212621002  -0.2987750564
O    0.9514250207  -1.4712600571   0.0642658617
O    2.6293898071   2.1696414433   1.2090450677
O    2.6020356496   2.6037162530  -1.2650222840
O   -1.1384555194   0.2700107766   3.6731663233
O   -4.9867839823  -0.9025799224   1.3551807787
O    0.0955993572   1.6698887641  -2.3203772358
N    0.6186924468   1.5656713603  -0.0875291943
N   -1.4783323290   0.9744032970  -0.8660834616
N   -1.2908467144   0.6442832065   1.4265840688
N   -3.2399774893   0.0531999887   0.2418259328
C    2.4524469162  -0.4389593720  -1.3898216849
C    1.4631085254  -1.4046336626  -1.1735789263
C    3.0466606925  -0.2606761759  -2.6222406546
C    1.0762803963  -2.1912319874  -2.2556352945
C    2.6531847354  -1.0540314674  -3.6895079628
C    1.6670559895  -2.0083751216  -3.4984952106
C    0.1069042324  -2.5620520411   0.4216636580
C   -0.2136615193   1.4237972288  -1.1816229097
C   -2.0191388616   0.5457450378   0.3269904684
C    0.8664214521  -3.8553978352   0.6160036387
C   -1.8349980023   0.1994078734   2.5552830638
C   -3.7728463426  -0.3871126261   1.3733773506
C   -3.1082065091  -0.3425203341   2.5946941251
C    0.1849755191   0.7999636888   3.6312734649
C   -5.6798532837  -0.9920350414   0.1128358423
H    3.8212346956   0.4846161228  -2.7451205407
H    0.3137423488  -2.9503006045  -2.1473736854
H    3.1154106990  -0.9248350747  -4.6583009602
H    1.3494344184  -2.6312502542  -4.3243303806
H   -0.7043845920  -2.6807787624  -0.3023775783
H   -0.3504055616  -2.2602367461   1.3631811938
H    0.2136823372   1.2689802746   0.8199814226
H   -2.0909586467   0.8839718188  -1.6661841418
H    1.6439134199  -3.7426192114   1.3720351468
H    0.1744783286  -4.6247941683   0.9607837153
H    1.3305733376  -4.2191534843  -0.3009344371
H   -3.5516761714  -0.7095658630   3.5086901008
H    0.5484576905   0.7625204629   4.6546589720
H    0.8425870005   0.1947713464   3.0050233407
H    0.1950189629   1.8362010650   3.2922144706
H   -5.8573546871  -0.0086290980  -0.3225226193
H   -5.1419882642  -1.6114463156  -0.6050433543
H   -6.6338626935  -1.4587543269   0.3435859976
*