! 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  -2.5680198924  -0.3420038850  -2.7560444541
Cl   4.6852603533   2.1662349959   1.8864329145
Cl  -2.8662745567   4.8208950255  -1.3147411939
S    0.4235243413  -2.8687125313  -0.2385857006
N   -1.8339614145  -2.4607836866   1.5419829319
N   -0.1671095759  -0.4123875268  -0.9326346420
N   -1.1809639958  -2.1720683721   2.6690275645
N   -2.0550884254  -4.2314159099   2.7690338716
C   -1.8760009135  -1.5294031835   0.4513244924
C    1.9272683478  -2.2817569129  -1.0721243323
C   -0.5601398370  -1.4234843523  -0.2902544208
C    2.6299030291  -1.1829638694  -0.3295500655
C    2.9948334099  -1.3345006228   1.0041832479
C    2.9280937307   0.0141818664  -0.9702919996
C   -0.8603542712   0.7873375635  -0.9906837403
C    3.6304520491  -0.3123330756   1.6910460913
C    3.5694719986   1.0452532832  -0.3014802710
C   -2.3469199093  -3.6942191861   1.6124265743
C   -1.9645876068   0.9821279584  -1.8211364202
C   -0.3863308696   1.8841873225  -0.2707777777
C    3.9087699374   0.8743907719   1.0306356995
C   -2.5856428970   2.2157845108  -1.9290554689
C   -0.9979229387   3.1209737718  -0.3566083629
C   -2.0961253569   3.2773216489  -1.1883162941
C   -1.3418600746  -3.2597696191   3.3755255027
H   -2.1721063140  -0.5499264134   0.8284820854
H   -2.6469610716  -1.8582166902  -0.2471173212
H    1.6794868806  -1.9812355250  -2.0892292629
H    2.5512596835  -3.1755583410  -1.1391496652
H    2.7695565715  -2.2550920192   1.5285783084
H    2.6443300128   0.1559045039  -2.0053006843
H    3.9009440234  -0.4411574096   2.7304022062
H    3.7870182362   1.9730686629  -0.8131647509
H   -2.9168317852  -4.1415909024   0.8128673032
H    0.4808491747   1.7523717301   0.3632256681
H   -3.4397221490   2.3403831080  -2.5802581112
H   -0.6164080059   3.9535408669   0.2180108435
H   -0.9331574243  -3.3603698726   4.3688797326
*