! 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   1.6413810605   0.8457507284   3.2338639454
Cl  -3.7586397110  -2.1789951990  -3.4449256439
Cl   3.7668741774  -3.5331916862   0.9673529218
S   -1.7236182347   2.9038177542   0.7880509706
N    1.8301158043   1.9393020572  -0.5339787634
N   -0.3643797753   0.6769410336   0.9876013451
N    3.0290323790   1.5401899192  -0.1044618508
N    2.6603063596   0.8168241297  -2.1905464008
C    0.9365243946   2.6970464036   0.2999076080
C   -3.0061564826   1.6597606213   1.1204453236
C   -0.2869084842   1.9029694659   0.7165325460
C   -3.2026055558   0.7029878429  -0.0183803003
C   -3.0280069534  -0.6633421745   0.1684863044
C   -3.5647949057   1.1621929066  -1.2811723054
C    0.6676868461  -0.2478333338   0.9642432148
C   -3.2049642600  -1.5579670040  -0.8765295509
C   -3.7402609840   0.2842683682  -2.3383766495
C    1.6219591291   1.4987823559  -1.7795934285
C    1.6309237827  -0.3314633148   1.9694246689
C    0.6826843169  -1.2217412166  -0.0338447856
C   -3.5537913671  -1.0733240218  -2.1260688108
C    2.5806092429  -1.3391939063   1.9833646918
C    1.6356190039  -2.2221717954  -0.0502193426
C    2.5779543679  -2.2754148076   0.9648439747
C    3.4911956251   0.8714146809  -1.1282424779
H    0.6366208111   3.6035763603  -0.2270285296
H    1.4869134622   3.0094447942   1.1874733915
H   -3.9058719413   2.2521197609   1.2990612073
H   -2.7678739103   1.1400935040   2.0474936028
H   -2.7409894702  -1.0421780160   1.1406651974
H   -3.7059245658   2.2223323867  -1.4540357983
H   -3.0602632853  -2.6177004522  -0.7148805601
H   -4.0183860722   0.6565694630  -3.3150839439
H    0.7176284613   1.6986237920  -2.3341561629
H   -0.0720894930  -1.1844566055  -0.8083811964
H    3.3166359041  -1.3821122054   2.7742098722
H    1.6331894172  -2.9562673854  -0.8440542526
H    4.4649524615   0.4077204189  -1.1126193474
*