! 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
S   -2.2372987032  -1.3822969667  -0.0242933194
O   -1.4717565309   1.2436094825   0.9728112290
O   -1.9929994022  -1.6424907405   1.3804985678
O   -2.8833174394  -2.3994531202  -0.8274645112
O    0.1825664464   1.7863409554   3.5668247740
O   -1.3926086872  -0.4498641014  -2.7094091678
O    3.1554677143  -1.6300299376   1.4978522888
O    5.2226153115   0.4191494453  -1.9197571860
N   -0.7141298969  -1.0773865492  -0.6382883762
N    0.8033136535  -0.2908503719  -2.2176609853
N    3.0422026125   0.0616437613  -2.0770263705
N    1.9099940185  -0.9578547696  -0.2839649729
N    4.2315489754  -0.6171726061  -0.1557985439
C   -3.1121690837   0.1297981398  -0.2511534648
C   -2.6179314191   1.3216469092   0.2982148486
C   -4.2980416722   0.1057561634  -0.9704650120
C   -3.3362412301   2.4959086080   0.0869577932
C   -0.8206620423   2.4321529243   1.4081582008
C   -5.0177231981   1.2740983880  -1.1485046596
C   -4.5267439046   2.4599919417  -0.6228556955
C    0.4077221314   2.0526886153   2.2080317109
C   -0.5059666610  -0.6120074022  -1.9028151587
C    1.9552171964  -0.4022032903  -1.4927033629
C   -0.5983870026   0.6492228448   3.8499080498
C    3.0813482491  -1.0569328243   0.3234277490
C    4.1464660990  -0.0629472440  -1.3509801157
C    1.9859234949  -2.2255510269   2.0563195746
C    6.4652566001   0.3426161737  -1.2204892914
H   -4.6587821081  -0.8203937211  -1.3950997430
H   -2.9822046240   3.4410169734   0.4741975438
H    0.0900471664  -1.1741487184  -0.0103908526
H   -1.4874137641   3.0498697131   2.0177767083
H   -0.5161026369   3.0205078328   0.5365316460
H   -5.9449692243   1.2586015140  -1.7035235407
H   -5.0745677180   3.3817087679  -0.7684833493
H    0.9192105759   1.2158792620   1.7087963204
H    1.0926124003   2.9022408257   2.1793121589
H    0.9194479444   0.1021847195  -3.1435418386
H   -0.5296686634   0.4698608592   4.9229959595
H   -1.6547859504   0.7772993845   3.5973815527
H   -0.2358089505  -0.2464842738   3.3343251165
H    2.3020075249  -2.6695542773   2.9957342718
H    1.5831629263  -3.0033430408   1.4078685891
H    1.2149345656  -1.4827856308   2.2622349814
H    7.1971618878   0.8056560709  -1.8763831663
H    6.7534169109  -0.6904733372  -1.0291496181
H    6.4277387960   0.8888404128  -0.2785828628
*