! 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    0.9930200045   1.4202293956   1.5368920306
F    0.8320024734  -3.2446255343  -1.5080215750
F    1.9845018255  -3.8122218366   0.2154227495
F    2.7092239268  -4.2680223958  -1.7586681960
O    1.0098355170   0.2219952258   2.3568468632
O    0.8276619314   2.7063786530   2.1821125124
O   -0.0335639290   3.0490559136  -0.7280936617
O   -3.5172866454  -1.7314966551   1.4177377952
N   -0.2844183366   1.1517455573   0.4938493098
N   -1.9590220178   1.8903670209  -0.9434917489
N   -4.1144788329   1.1936402140  -1.1741760317
N   -2.6675043275   0.0395913452   0.2726494462
N   -4.9082055876  -0.6359426122   0.0710665013
C    2.8578972725   0.3896809004  -0.2613490497
C    2.1250902592  -0.9301616808  -0.2728466722
C    2.4198609040   1.4945767461   0.4884476004
C    2.8141170142  -2.0165070716  -1.0893417068
C    4.0100894378   0.5803934753  -1.0181480777
C    3.0968097180   2.7072195551   0.4841995136
C    2.0848159392  -3.3292897273  -1.0329729004
C    4.6972290973   1.7860829973  -1.0267131447
C    4.2456185230   2.8539740477  -0.2735320000
C   -0.7054928239   2.0987259197  -0.4023595661
C   -2.9420288358   1.0039201074  -0.5964274660
C   -5.0719914745   0.3480907089  -0.8003653760
C   -3.6869575332  -0.7488719800   0.5690127569
C   -6.4241758136   0.5543524427  -1.3823256594
C   -2.2309811769  -1.9274754444   2.0062290954
H    2.0032635504  -1.2741047815   0.7538640895
H    1.1196835217  -0.7635447809  -0.6684945211
H    2.8912843110  -1.7303297470  -2.1399405412
H    3.8283061016  -2.1905131909  -0.7233801291
H    4.3980683537  -0.2259674410  -1.6234928971
H    2.7362311014   3.5424345542   1.0665002835
H    5.5903338104   1.8828012180  -1.6297400567
H    4.7736206463   3.7974678911  -0.2735810279
H   -0.9464960031   0.4077161076   0.7488250182
H   -2.2377776321   2.5875642347  -1.6229002551
H   -6.3593297953   0.7766722084  -2.4463665732
H   -7.0602686905  -0.3130160759  -1.2264046426
H   -6.8972093841   1.4148352181  -0.9034229584
H   -1.9233935888  -1.0640532103   2.5962234041
H   -1.4770824254  -2.1544117914   1.2516105590
H   -2.3385430701  -2.7844102598   2.6650393352
*