! 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  -2.0326303776   1.1668084847   3.0742798666
Cl   3.8738611510   0.6140800086  -3.7733025390
Cl  -2.9746133376   4.8754812351  -0.6920089867
S    0.7596012674  -2.3047972850   1.7089133508
N   -1.7801220624  -2.7868528377   0.2978681747
N    0.0577060396   0.1547948058   1.1373868543
N   -1.3675726716  -2.8962933524  -0.9652189802
N   -1.9090457385  -4.9043248720  -0.1340123275
C   -1.7593449218  -1.5158162857   0.9666149825
C    2.3374093053  -1.4085989475   1.6774961882
C   -0.3479183727  -1.0351405075   1.2260290296
C    2.7187969194  -0.9141649030   0.3124763202
C    3.0429666533   0.4238038505   0.1203183356
C    2.7633760818  -1.7740203966  -0.7799826255
C   -0.7214622204   1.2193875990   0.7105454631
C    3.4067688735   0.9020111210  -1.1295302878
C    3.1196048863  -1.3136061815  -2.0376780151
C   -2.0929537830  -3.9908714349   0.7858613757
C   -1.6926282131   1.8221617776   1.5109172936
C   -0.4635101419   1.7880931497  -0.5373935481
C    3.4371615521   0.0258918592  -2.2018165586
C   -2.3879576389   2.9456620883   1.0910741677
C   -1.1533080501   2.9011970091  -0.9794777958
C   -2.1120211261   3.4744547213  -0.1573647922
C   -1.4651780260  -4.1814977863  -1.1821429277
H   -2.2839290165  -1.6205028358   1.9173285505
H   -2.3030939986  -0.7858478611   0.3668753474
H    3.0591117385  -2.1417856103   2.0454733841
H    2.3053152724  -0.5949184246   2.4009545093
H    3.0025151996   1.1139210720   0.9533167172
H    2.5046703034  -2.8190049713  -0.6619079492
H    3.6511358631   1.9474755467  -1.2610174628
H    3.1458565449  -1.9944088461  -2.8779047710
H   -2.4497391851  -4.1427332258   1.7928464676
H    0.2982578820   1.3421848435  -1.1640106669
H   -3.1346241310   3.3940077156   1.7322332718
H   -0.9383245981   3.3167831443  -1.9542487131
H   -1.2104246620  -4.6187153868  -2.1352176181
*