! 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  -1.7799802789   0.5865957121   3.1648279507
Cl   6.1849046130   0.3693577530  -3.3897901719
Cl  -5.2814431230   2.9056165999  -0.1762110157
S    1.6206496285  -1.6987798586   1.3798098497
N   -2.0166246314  -2.0040812393   0.0471262365
N   -0.1245490730   0.1611077504   0.6911503691
N   -1.6872769883  -2.0792857704  -1.2431611204
N   -3.8836219595  -1.7059351190  -1.0095482784
C   -1.0143265223  -2.1379541716   1.0656975413
C    2.6699407243  -0.2143666159   1.4480515183
C    0.0440354443  -1.0552171656   0.9775034942
C    3.5394807015  -0.0648325213   0.2378977879
C    2.9919556756   0.2242819569  -1.0099440446
C    4.9169517088  -0.2148807950   0.3425296081
C   -1.3656809843   0.7538216425   0.4941919403
C    3.7978608143   0.3594966241  -2.1271787131
C    5.7400794677  -0.0802051101  -0.7667374363
C   -3.3288570419  -1.7814838260   0.1735982587
C   -2.2212227781   1.0510310069   1.5568940938
C   -1.7463338214   1.1717444337  -0.7800451710
C    5.1703323956   0.2045349244  -1.9950413182
C   -3.4217876673   1.7148374703   1.3635306469
C   -2.9472435759   1.8203001786  -0.9960145582
C   -3.7790874151   2.0864191240   0.0800050029
C   -2.8369036547  -1.8917597859  -1.8392423860
H   -0.5571604274  -3.1256628116   0.9877010439
H   -1.4964726617  -2.0895188950   2.0433843665
H    3.2715330569  -0.3105816742   2.3508487353
H    2.0050509326   0.6398689589   1.5802778176
H    1.9215057758   0.3490188148  -1.1158732784
H    5.3651167513  -0.4408585907   1.3021196741
H    3.3589672790   0.5847625592  -3.0894192226
H    6.8102248142  -0.1990773413  -0.6663957484
H   -3.8214269043  -1.6885720860   1.1293674377
H   -1.0878776432   0.9732275715  -1.6149246090
H   -4.0666001435   1.9291383091   2.2046578444
H   -3.2263076777   2.1161827630  -1.9977103425
H   -2.9276597769  -1.8936469449  -2.9143422010
*