! 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  -1.9707551335   0.5125181408   3.4475642948
Cl   3.3306596302   1.0472573616  -3.8701866534
Cl  -2.8967679927   4.8737892928   0.4535603385
S    0.8153765203  -2.6322459011   1.4241883396
N   -1.6012075183  -2.4787868496  -0.4148240235
N    0.1551113742  -0.0909164415   1.3917360544
N   -1.9123099847  -3.7751256810  -0.3958101255
N   -1.1831707721  -3.1698485826  -2.4244919479
C   -1.6577317854  -1.6652196029   0.7734306638
C    2.4301105585  -1.8023865429   1.3479447020
C   -0.2651011252  -1.2670678776   1.2149855985
C    2.6615925534  -1.1010763897   0.0415717582
C    2.5150683955  -1.7697070732  -1.1705937451
C    3.0258173123   0.2399064581   0.0220222585
C   -0.6189533333   1.0409553138   1.1683465783
C    2.7191881161  -1.1176494634  -2.3758941714
C    3.2433544145   0.9070654468  -1.1750892775
C   -1.1591330954  -2.1317749186  -1.6265817822
C   -1.6075919037   1.4694321867   2.0549650076
C   -0.3507073703   1.8384754258   0.0566103908
C    3.0810096450   0.2209288867  -2.3669864346
C   -2.3090982583   2.6468915004   1.8469657890
C   -1.0479789419   3.0092157550  -0.1758899989
C   -2.0234200055   3.4061564467   0.7258177178
C   -1.6522888273  -4.1462265586  -1.6226563206
H   -2.1518306793  -2.2473611078   1.5510108103
H   -2.2691274497  -0.7836195653   0.5822417431
H    3.1466133400  -2.6139453786   1.4943628930
H    2.5336226166  -1.1215623822   2.1914010116
H    2.2266876341  -2.8135581353  -1.1851992755
H    3.1357379143   0.7827391988   0.9520837102
H    2.5965888564  -1.6511088264  -3.3087484053
H    3.5228436445   1.9520089259  -1.1711215081
H   -0.8432723799  -1.1306235519  -1.8767213464
H    0.4252393855   1.5288981099  -0.6316444237
H   -3.0706622516   2.9573092646   2.5491175835
H   -0.8261972267   3.6042871393  -1.0509322080
H   -1.8091882436  -5.1604826965  -1.9549727759
*