! 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   -2.5323086991   0.7777815452  -0.9301293609
O    4.6049224353  -0.4339704908  -0.8644110397
O   -2.8643850806   0.5417702501  -2.3157917502
O   -3.1074023370   1.9061571016  -0.2265575445
O    1.2308271822   2.4692037239   0.1288372826
O   -0.2892426171  -0.9520831926  -1.7751734882
O   -1.5535216640   1.0247115589   2.0622960087
O   -3.5488356961   0.8822167540   3.0592729737
N    3.1782729534   1.2499643667  -0.2253898497
N    1.3361868559   0.3822667326  -0.9227450534
N   -0.8795582624   1.0147677820  -0.8042744121
N    2.3184071308  -0.5245973126  -1.2435477539
C   -2.8631475113  -0.7067889394  -0.0145348245
C    3.3901216677   0.0322310101  -0.8087611472
C   -2.9831198963  -0.6901042816   1.3771434192
C    1.8391576350   1.4990943665  -0.2829829648
C    0.0155958346   0.0708387483  -1.2200188325
C    4.7862956792  -1.7154335049  -1.5022084903
C   -3.1205335429  -1.8593984518  -0.7415175222
C    6.2488587275  -2.0774602888  -1.4213479011
C    4.1793706644   2.1241082138   0.3433587371
C   -3.3685710231  -1.8576706193   2.0219415871
C   -3.4780141020  -3.0218634359  -0.0766588596
C   -3.6004922368  -3.0203870881   1.3023009687
C   -2.7486531701   0.5029939865   2.2450727919
C    6.7595518473  -2.2805846889  -0.0029668768
C   -1.2303854879   2.1998570235   2.8110913551
H   -0.5622654541   1.8503453827  -0.3113809436
H    4.4534343234  -1.6443827635  -2.5399507387
H    4.1668500234  -2.4588291077  -0.9938494881
H   -3.0547873551  -1.8588770363  -1.8195741989
H    6.3664741465  -3.0015718940  -1.9924589479
H    6.8437583029  -1.3213384928  -1.9401557720
H    4.9135744694   2.4025896373  -0.4091665806
H    3.6887072524   3.0248687185   0.7001863687
H    4.6782412014   1.6428869157   1.1816499656
H   -3.4755000462  -1.8630305803   3.0984480062
H   -3.6712843937  -3.9220325149  -0.6435338443
H   -3.8869801733  -3.9231699206   1.8242881430
H    6.7060728103  -1.3660887511   0.5886587478
H    6.1863130749  -3.0492427055   0.5191043769
H    7.8020828277  -2.5999207047  -0.0117388518
H   -1.2365382180   1.9999119248   3.8820100001
H   -1.9208101589   3.0130824947   2.5880936703
H   -0.2280783778   2.4831701401   2.5045725200
*