! 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   -0.9186084281  -0.6451919940   1.3286276801
F   -4.2120448443   0.4038014687   2.1679703208
F   -5.4473938144  -1.2164270580   1.5125725379
F   -3.5528665568  -1.6398302657   2.4190370981
O   -0.4163959023  -1.9855596454   1.5534395145
O   -1.4207231947   0.1475240757   2.4254726650
O   -0.8402647049   2.0527428347   0.1992679724
O    4.2634607817  -1.5737636729  -0.2739001787
O    5.4824861467   2.4553369104  -2.2323983687
N    0.3316007197   0.1512352400   0.5975537846
N   -1.6050373578  -0.7859244124  -1.1707206721
N    1.2959597912   1.9428409425  -0.5207722906
N    2.7665401882   0.1468538107  -0.3899429851
N    3.3846948000   2.1983528376  -1.3745549738
C   -2.1599483695  -0.7263233739   0.0161588025
C   -3.5341896490  -0.7715339701   0.2372820485
C   -4.3383453211  -0.8294534772  -0.8953592770
C   -4.1820160353  -0.7975615297   1.5953913694
C   -3.7600809224  -0.8616399250  -2.1505158094
C    0.1896301675   1.4228321072   0.1047211279
C   -2.3800305640  -0.8556103483  -2.2418096297
C    2.5354308107   1.3928858381  -0.7659030314
C    3.9791120300  -0.3382869320  -0.6392365696
C    4.5870332384   1.7001925449  -1.6239433278
C    4.9600590771   0.4082735035  -1.2703648026
C    3.2677178341  -2.3461497074   0.3922226067
C    5.1225178777   3.7829056142  -2.6050051488
H    1.1915240852  -0.3634416017   0.3654200585
H   -5.4151752469  -0.8526675722  -0.8094951279
H   -4.3711902798  -0.9033822564  -3.0402454217
H   -1.8810565807  -0.9065815217  -3.2009241078
H    1.1737965492   2.8875725846  -0.8616594290
H    5.9451320245   0.0141322257  -1.4731680835
H    2.3997565479  -2.5211636832  -0.2447883344
H    3.7369120766  -3.3010875357   0.6134911930
H    2.9556981806  -1.8832148023   1.3292200516
H    4.2917941423   3.7931356616  -3.3107443060
H    6.0034813715   4.2019564045  -3.0842495863
H    4.8637754909   4.3900343779  -1.7373874737
*