! 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   1.6231831775  -0.0025494624   3.0893306130
Cl  -4.1854649196  -2.1910045339  -3.0586309282
Cl   3.5546363297  -3.5812920799  -0.4255798786
S   -1.6471748156   2.9396596106   0.7905847979
N    2.1184743569   2.1885564020  -0.1472570080
N   -0.2321558011   0.7381244970   0.9114031809
N    2.7987729415   1.5022731990  -1.0690227063
N    4.0323483763   1.7725273967   0.7792268494
C    0.7711832881   2.6335040704  -0.3780487085
C   -2.8713805586   1.7048688322   1.3253212570
C   -0.2595890581   1.9166840798   0.4710428172
C   -3.2202270673   0.7297710502   0.2416296305
C   -3.8346737052   1.1604329347  -0.9310725569
C   -2.9242219775  -0.6213180791   0.3815400334
C    0.7062285915  -0.2224557282   0.5679143538
C   -4.1388673719   0.2696625458  -1.9473133518
C   -3.2221603506  -1.5278657946  -0.6253765505
C    2.8671833425   2.3436512343   0.9497626774
C    1.6080899851  -0.7078354475   1.5137300773
C    0.6873446402  -0.8274435847  -0.6874169317
C   -3.8230936067  -1.0712167244  -1.7859909332
C    2.4950484581  -1.7276635978   1.2158532722
C    1.5508494408  -1.8617196900  -0.9984023415
C    2.4555065435  -2.2984137559  -0.0450841853
C    3.9380268142   1.2737474647  -0.4711472797
H    0.5400077955   2.4783789618  -1.4317843373
H    0.7112897798   3.7084147506  -0.1999481677
H   -3.7366691011   2.3015944745   1.6203601901
H   -2.4998665036   1.2032747695   2.2175472208
H   -4.0762462361   2.2080802807  -1.0650434609
H   -2.4472813046  -0.9782440382   1.2845549419
H   -4.6148441517   0.6198878929  -2.8531879229
H   -2.9785956005  -2.5744667063  -0.5024573967
H    2.5277835101   2.8740536914   1.8255575229
H   -0.0253153636  -0.4862010447  -1.4269090904
H    3.1990347816  -2.0711700685   1.9610514887
H    1.5168720835  -2.3158423793  -1.9790827400
H    4.7336809866   0.7281167875  -0.9533976351
*