! 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   1.1552116526  -1.5421286890   2.8867156755
Cl  -4.8452728937  -1.4139239235  -2.6462770621
Cl   2.8175628012  -4.8222563483  -1.0279753841
S   -0.4558727182   2.7187517685   0.8246048874
N    2.3244970607   3.0502928610   0.0342719425
N    0.2665452719   0.2030306006   0.7058803528
N    2.8770679949   3.1536202796   1.2451407676
N    2.8949071822   5.1329900049   0.1980651846
C    1.7948957264   1.7954707350  -0.4260432187
C   -1.8987325327   1.8255750557   1.4724063742
C    0.5815465734   1.3790808205   0.3773044979
C   -2.6275036357   1.0206783262   0.4382936987
C   -3.1944027324   1.6328180756  -0.6758704187
C   -2.7595620374  -0.3559061209   0.5820925572
C    0.9308928441  -0.9297702524   0.2733249305
C   -3.8768856280   0.8928370701  -1.6282832097
C   -3.4438446855  -1.1119154214  -0.3576669467
C    2.3378821619   4.2385043460  -0.5786551186
C    1.3587933058  -1.8765311232   1.2079421272
C    1.0873335178  -1.2359948304  -1.0788190013
C   -3.9952695572  -0.4785317612  -1.4592121224
C    1.9473009248  -3.0669411317   0.8191466029
C    1.6639037965  -2.4254642117  -1.4882965064
C    2.0946007547  -3.3313928480  -0.5333825422
C    3.2050047329   4.4175909960   1.2992820639
H    2.5721244082   1.0336833967  -0.3687466409
H    1.5175555931   1.9127563168  -1.4740683573
H   -2.5343462313   2.6165516825   1.8757321811
H   -1.5787648564   1.2060742097   2.3090516949
H   -3.1004396738   2.7035027734  -0.8135242326
H   -2.3162469904  -0.8527154964   1.4353773625
H   -4.3116514645   1.3812628496  -2.4901056556
H   -3.5367736435  -2.1823499512  -0.2315946199
H    1.9401794068   4.3942836266  -1.5696071793
H    0.7222460803  -0.5418089590  -1.8250537434
H    2.2811979237  -3.7784411499   1.5618409310
H    1.7672954199  -2.6396671964  -2.5430110831
H    3.6889017371   4.8438673683   2.1643528927
*