! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -4.9509504851  -0.4834056246   1.4072897870
S   -1.9160074427  -1.4133089670  -0.2579753361
O   -1.6253626444  -1.5703525113  -1.6669073440
O   -2.7220907593  -2.3866989294   0.4346274880
O   -1.1226127761  -0.7795396344   2.5301051133
O    3.2888974695  -1.7468843214  -1.8223132420
O    5.6288501027  -0.3138400090   1.9217802806
N   -2.0703353371   1.3100117045  -0.3771270286
N   -0.9077345305   1.4324447108  -1.0018100984
N   -3.9661633424   1.8404268889   0.6495697323
N   -0.4156243751  -1.2875182889   0.4333232171
N    1.0997902449  -0.7852647207   2.1155209876
N    2.1812504423  -1.2734408337   0.1173921496
N    3.3627094878  -0.5589187328   2.0273698258
C   -2.6390569426   0.1327836823   0.0326531301
C   -0.5335683832   2.6490165399  -1.2750446687
C    0.7919922624   2.8390825132  -1.9462447942
C   -2.9031002266   2.3180637392   0.0161970443
C    1.5234429853   1.5574220094  -2.3094180149
C   -1.3253078202   3.7868639291  -0.9415502281
C   -2.5093582127   3.6304754352  -0.2961264676
C   -3.8032704572   0.5207460632   0.6693979604
C    2.9048228348   1.8267477631  -2.8837837855
C   -0.2166301667  -0.9488387821   1.7453327513
C    2.2599379985  -0.8815876126   1.3780281877
C    3.3207949189  -1.3515747469  -0.5632894721
C    4.4906877534  -0.6319689031   1.3349907247
C    4.5418063520  -1.0305135031   0.0031144893
C    2.0456984399  -2.1489385917  -2.3925286721
C    5.6075555395   0.1231626464   3.2778051969
H    0.6380102413   3.4535895758  -2.8388622814
H    1.4117096996   3.4488459119  -1.2794768826
H    0.9264698457   0.9885986009  -3.0263992643
H    1.6137984346   0.9301940497  -1.4213030229
H   -0.9650462564   4.7715567054  -1.2054820894
H   -3.1403475392   4.4621036675  -0.0167776971
H    2.8573403426   2.4522755301  -3.7772854311
H    3.5459116558   2.3328792039  -2.1594590915
H    3.4000298123   0.8958559164  -3.1633614881
H    1.2290096829  -0.5067301384   3.0795429126
H    5.4689672265  -1.0883561484  -0.5480571343
H    1.6058989680  -2.9870930502  -1.8506620204
H    2.2763689403  -2.4663633940  -3.4059360698
H    1.3317547805  -1.3261513018  -2.4397430912
H    5.0178721366   1.0320169736   3.3990016509
H    6.6429838505   0.3320978398   3.5339059742
H    5.2215773934  -0.6471742399   3.9455052643
H    0.4120843948  -1.3655353771  -0.1738784036
*