! 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   1.9774749854  -0.9219320488   3.1619646651
Cl  -4.0147381639  -0.9898257947  -3.6518414588
Cl   2.7036233341  -5.0830953347  -0.1513277788
S   -0.6371045091   2.5291571586   1.3239686783
N    1.9692054844   2.7927043227   0.0562193990
N   -0.0428379870  -0.0114685111   1.0951163857
N    1.5822109187   2.9278241446  -1.2130881961
N    2.2528634874   4.8948470677  -0.3793049818
C    1.8525168109   1.5299784928   0.7295523647
C   -2.2486050711   1.7009174974   1.4280758481
C    0.4157404903   1.1606733954   1.0283423308
C   -2.6705047504   1.0355922528   0.1503826232
C   -3.0257258672  -0.3084825286   0.1485407813
C   -2.7346372949   1.7430130274  -1.0458587794
C    0.6771183067  -1.1599302118   0.8034025619
C   -3.4450527294  -0.9392870600  -1.0130936134
C   -3.1455096651   1.1280529224  -2.2182638504
C    2.3615756562   3.9737932099   0.5444858840
C    1.6057236823  -1.7261777628   1.6772307067
C    0.3895072566  -1.8505794150  -0.3748668955
C   -3.4987489033  -0.2123125080  -2.1906272705
C    2.2316277833  -2.9304369547   1.3943964290
C    1.0102879462  -3.0463545067  -0.6808414164
C    1.9286329785  -3.5795959057   0.2110835902
C    1.7693986143   4.2024870080  -1.4306790393
H    2.4055153832   1.5905716905   1.6681622681
H    2.3207340466   0.7550329957   0.1219530107
H   -2.9359348363   2.5073155129   1.6945045283
H   -2.2394291396   0.9961767765   2.2586369574
H   -2.9694440317  -0.8810728485   1.0652483063
H   -2.4541179833   2.7888816483  -1.0764801855
H   -3.7159003487  -1.9864324349  -0.9951018667
H   -3.1885101348   1.6911656090  -3.1407721219
H    2.7152891293   4.1041165215   1.5554227074
H   -0.3409139236  -1.4332671061  -1.0557675808
H    2.9458570996  -3.3488576015   2.0901091113
H    0.7714217871  -3.5564852484  -1.6036725257
H    1.5573169455   4.6537230791  -2.3876818124
*