! 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  -1.1869136891  -2.7131712951   0.2704828501
Cl   2.6666486533  -1.5750219402  -1.5670873587
S   -1.9985699673   2.8847166146   0.0579279552
O   -0.2476466915   0.8693616268   1.7565811025
N   -1.6884244859   0.4219321301  -0.9713208103
N   -2.3826109791  -0.4404825215  -1.7443259034
N   -3.6043975908   1.3457741929  -1.5169250570
C   -1.2026690994  -1.2611545846   1.3049882965
C   -1.5468293830  -1.4903147432   2.7349038011
C   -2.5408089037  -0.8440935945   1.8142820501
C   -0.1403369478  -0.2332023461   0.9021646507
C   -0.3169204714   0.1765121298  -0.5732161537
C    1.2638072386  -0.8344537713   1.1164997943
C    2.3856744187   0.0343995935   0.6199926689
C    3.0703252621  -0.2037869362  -0.5716370219
C    2.7891616584   1.1459362249   1.3628068815
C   -2.4507196439   1.5315738658  -0.8313437781
C   -3.5264496116   0.1482631222  -2.0431085756
C    4.0972404420   0.6179751459  -1.0145408025
C    3.8106350975   1.9786796064   0.9375654211
C    4.4654772857   1.7167129601  -0.2570769824
H   -1.0522725469  -0.8731969713   3.4740371163
H   -1.7321941311  -2.5079907208   3.0518134496
H   -3.3999436517  -1.4240037222   1.5036583338
H   -2.7358614890   0.2150202845   1.9287790393
H    0.0774111398  -0.5883873807  -1.2395765650
H    0.2453577844   1.0910022990  -0.7727086326
H    1.3178099922  -1.8224224803   0.6630709871
H    1.3790570470  -0.9851559679   2.1925492309
H   -0.7694018897   1.5848502190   1.3378710134
H   -2.0588563140  -1.3784456579  -1.9384763203
H    2.2939289591   1.3519198486   2.3017270444
H   -4.2774763776  -0.3353467944  -2.6470041279
H    4.6068576559   0.3988677569  -1.9430848316
H    4.0974014766   2.8298132350   1.5408340933
H    5.2658486355   2.3585494187  -0.6005397145
*