! 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  -2.5716080748  -0.4670465506  -2.8259592259
Cl   4.4827540538   2.2265902926   2.0812469862
Cl  -2.9274485562   4.7103979786  -1.4504976041
S    0.4830507472  -2.9213102747  -0.3185054866
N   -1.7341329499  -2.3907895304   1.5431604165
N   -0.1482151899  -0.4771981689  -1.0230534551
N   -1.0631236973  -1.8826101662   2.5772389742
N   -1.7868637479  -3.9493924058   3.0448354296
C   -1.8613561563  -1.6510784911   0.3191606276
C    2.0174361969  -2.2787349007  -1.0460478387
C   -0.5355309975  -1.4996062358  -0.3957805757
C    2.6323931306  -1.1609219768  -0.2552092827
C    2.8719371440  -1.2880477950   1.1090442832
C    2.9811448689   0.0282166238  -0.8849293917
C   -0.8613281446   0.7098513735  -1.0944770126
C    3.4423519701  -0.2535359430   1.8332690601
C    3.5587079040   1.0719546571  -0.1780153210
C   -2.1562568016  -3.6260050722   1.8314989870
C   -1.9755498778   0.8781376335  -1.9175079939
C   -0.3983607777   1.8221033504  -0.3908679300
C    3.7795368697   0.9224863930   1.1811815224
C   -2.6144605318   2.1022436757  -2.0361995154
C   -1.0286122323   3.0484685263  -0.4858896696
C   -2.1346843590   3.1793326221  -1.3121184479
C   -1.1214623400  -2.8496475449   3.4543039955
H   -2.2882088429  -0.6712214576   0.5343356098
H   -2.5608382632  -2.1806881547  -0.3288663735
H    1.8310070844  -1.9814236673  -2.0770381358
H    2.6753267017  -3.1503661786  -1.0727997616
H    2.5995683850  -2.1994812223   1.6265622163
H    2.7923499868   0.1527693026  -1.9436226419
H    3.6172502133  -0.3648575199   2.8948401410
H    3.8198407810   1.9920692300  -0.6831847400
H   -2.7206622627  -4.2324808830   1.1402849066
H    0.4754963400   1.7107723865   0.2379841321
H   -3.4757001255   2.2064385170  -2.6816746393
H   -0.6551776458   3.8926168752   0.0771738128
H   -0.6724801600  -2.7610693603   4.4313235817
*