! 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  -0.7196067930  -1.0627761682  -2.6639335059
S   -1.6712779743  -0.7824707215   0.6356358897
O   -2.1065355846  -2.0744473467   0.1503656988
O   -2.1939886902  -0.2456616366   1.8654490283
O    0.3945497694   1.2555908959   1.1131419332
O    2.1024892890  -4.5990560484  -0.3315097792
O    6.0808581992  -2.2092742755  -0.2386449786
N   -2.3272461920   1.6740985196  -0.5177617246
N   -2.8544221311   2.2333559295   0.5588660603
N   -1.6231005157   1.4259348443  -2.6187859319
N   -0.0186021465  -0.9390153269   0.7188990827
N    2.1504427304  -0.1158988644   0.7263037997
N    2.0985483353  -2.3778835438   0.1950323526
N    4.1148509615  -1.1580456240   0.2481532880
C   -1.8682253325   0.3864397631  -0.6346423367
C   -3.2309061090   3.4749614086   0.4365420182
C   -3.7919386197   4.1250639589   1.6608825852
C   -2.1618687530   2.2655545739  -1.7417182504
C   -2.7206963254   4.8902650016   2.4417780082
C   -3.0960175343   4.2049041193  -0.7766356101
C   -2.5682962817   3.6023905583  -1.8738390883
C   -1.4451115571   0.2977083020  -1.9476435808
C   -3.2894459994   5.5372512389   3.6939166659
C    0.8080844724   0.1412577408   0.8777794604
C    2.8068797699  -1.2760071626   0.3745033815
C    2.7681808887  -3.4757787189  -0.1414861682
C    4.7706911246  -2.2594672169  -0.0894384431
C    4.1431382345  -3.4824020840  -0.3005053929
C    0.6852999766  -4.5964450665  -0.1808874943
C    6.7497448448  -0.9647750029  -0.0524866704
H   -4.5935344546   4.8085518001   1.3707046371
H   -4.2337021012   3.3590712920   2.3007286377
H   -2.2717345111   5.6548724040   1.8017182690
H   -1.9161491876   4.2016860709   2.7124345021
H   -3.4289915502   5.2326418670  -0.8156414117
H   -2.4533606344   4.1061698324  -2.8229226642
H   -4.0775342915   6.2526572439   3.4511506776
H   -3.7161723096   4.7913853155   4.3670162166
H   -2.5166542639   6.0736939322   4.2456655547
H    2.7466019356   0.6922473852   0.8488296793
H    4.6885299325  -4.3736837864  -0.5745019799
H    0.3861203601  -4.3272156879   0.8326675218
H    0.3662381588  -5.6157464936  -0.3812407916
H    0.2036155336  -3.9323434673  -0.8999702773
H    7.8026848660  -1.1697872700  -0.2272600124
H    6.6219400172  -0.5838472095   0.9607898928
H    6.4084063148  -0.2129217610  -0.7642897318
H    0.4132298759  -1.8397367291   0.4643199474
*