! 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
Cl   1.9257805869  -0.9192689002   3.1576549510
Cl  -3.8865308091  -1.1670666017  -3.5984305710
Cl   2.5009903240  -5.1143703375  -0.1474172705
S   -0.6062358489   2.6053607863   1.2673537187
N    2.0274313785   2.8196800336   0.0682845642
N   -0.0621881655   0.0530634694   1.0869853877
N    1.6630923153   2.9959257515  -1.2027602096
N    2.3697247781   4.9242433488  -0.3108513689
C    1.8691943849   1.5452408827   0.7084465737
C   -2.2344916043   1.8071866748   1.3609730952
C    0.4219986316   1.2133736374   1.0048593090
C   -2.6283867475   1.0725589835   0.1118564882
C   -3.0727564508  -0.2425347367   0.1916029518
C   -2.5780565737   1.6838207093  -1.1365857598
C    0.6220854849  -1.1170786738   0.7983507670
C   -3.4676565306  -0.9374696255  -0.9410731805
C   -2.9615641955   1.0022176161  -2.2810718477
C    2.4422825641   3.9792769036   0.5910467160
C    1.5282952977  -1.7145699925   1.6741121854
C    0.3128807881  -1.7963763337  -0.3812640692
C   -3.4053388600  -0.3067013092  -2.1726455966
C    2.1094586476  -2.9415017450   1.3935792224
C    0.8899978549  -3.0141470020  -0.6851583441
C    1.7845183885  -3.5809789434   0.2102645883
C    1.8882581376   4.2696067292  -1.3880262550
H    2.4252706558   1.5626525150   1.6468639083
H    2.3098385719   0.7697652349   0.0811128583
H   -2.9155865329   2.6390794285   1.5547313363
H   -2.2665474177   1.1535854392   2.2316227921
H   -3.1040548773  -0.7429019395   1.1510808632
H   -2.2237474368   2.7030685108  -1.2301050922
H   -3.8078573682  -1.9611168355  -0.8599753112
H   -2.9130730434   1.4889385436  -3.2458999482
H    2.7837243994   4.0788513327   1.6097441703
H   -0.4010224539  -1.3505070314  -1.0615884978
H    2.8063210950  -3.3862696977   2.0905482100
H    0.6360217053  -3.5165645818  -1.6082768213
H    1.7008538358   4.7499627813  -2.3355655225
*