! 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   0.3153733770   1.3102554052   1.1616290474
Cl   4.6895245698   2.3400578746   0.8687272708
Cl  -2.9361397884   4.7328036582  -1.3878912031
S    0.3181389334  -2.9448290428  -0.1080874741
N   -2.2464006988  -2.7425842655   1.2562146047
N   -0.4677691790  -0.6139250105  -1.0169664522
N   -3.0041184842  -3.3977466885   0.3738993763
N   -2.7056150466  -4.6248245919   2.2230882361
C   -1.7155315051  -1.4433712503   0.9488304051
C    1.6847457339  -2.4388758691  -1.1962533470
C   -0.6791702568  -1.5044839739  -0.1504817478
C    2.4479080456  -1.2540969855  -0.6829653900
C    2.5454906723  -0.0953723958  -1.4442324049
C    3.0691172687  -1.2877778290   0.5614145878
C   -1.1038926586   0.6175966590  -1.0377187836
C    3.2409770706   1.0106666490  -0.9808317991
C    3.7637329020  -0.1904431359   1.0436129786
C   -2.0738489870  -3.4861886256   2.3537509031
C   -0.8005001343   1.6260338956  -0.1187099582
C   -1.9882218509   0.9247991510  -2.0715909813
C    3.8386853173   0.9546359817   0.2661526171
C   -1.3580968128   2.8910316830  -0.2199404184
C   -2.5635428341   2.1769891447  -2.1810887400
C   -2.2399864678   3.1546325733  -1.2529229130
C   -3.2559722836  -4.5190214146   0.9962722152
H   -1.2511894157  -1.0451594341   1.8519941536
H   -2.5312119871  -0.7761059405   0.6693301653
H    1.2967906506  -2.2633787535  -2.1986730357
H    2.3167484265  -3.3282764988  -1.2451893988
H    2.0652914405  -0.0452214268  -2.4127114481
H    3.0079315326  -2.1781829402   1.1756046153
H    3.3000187680   1.9070806678  -1.5832017683
H    4.2389195647  -0.2307523346   2.0144844247
H   -1.4945486819  -3.1564991374   3.2019632961
H   -2.2222425646   0.1609620028  -2.8014669498
H   -1.1022613902   3.6561960745   0.5000106799
H   -3.2506622306   2.3861377218  -2.9891676292
H   -3.8621354710  -5.2928012475   0.5514679480
*