! 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   -2.2678435762   1.1360398124  -0.2580105942
O    4.2361513006   0.7285980856  -0.1855213767
O   -2.8628293451   1.7444187449  -1.4259148964
O   -2.3124602370   1.8158493067   1.0221857739
O    1.6986200162  -1.4591191418  -3.2774240745
O   -0.8561659042  -0.4011467904  -2.3822077507
O   -0.7816906293  -0.5333323468   1.9585727419
O   -2.4591295688  -0.6723373023   3.4304283181
N    3.2746414650  -0.5189467011  -1.8555603932
N    1.2152796842   0.0182917840  -1.5187229908
N   -0.6369588597   0.9199317515  -0.5426804682
N    1.9470083511   0.6900876948  -0.5608892541
C   -2.9595644209  -0.4873885313  -0.0669373822
C    3.1596154082   0.3429657225  -0.8085662577
C   -2.8603636042  -1.1797858057   1.1428775727
C    2.0126464654  -0.7539985751  -2.3520179608
C   -0.1613575055   0.1366111090  -1.5588607435
C    4.0828858993   1.7164112305   0.8538506617
C   -3.7338498752  -0.9752271776  -1.1082968668
C    5.4606103056   2.0799955180   1.3549738461
C    4.4970695622  -1.0919880039  -2.3707641001
C   -3.5640661027  -2.3668082660   1.2871462134
C   -4.4057001992  -2.1785631347  -0.9555577588
C   -4.3240848130  -2.8697196094   0.2408582427
C   -2.0344570698  -0.7434523817   2.3080355992
C    5.3766177626   3.1536146668   2.4296985366
C    0.1252782643  -0.0834690233   2.9673554783
H    0.0044283404   1.2982933979   0.1478643950
H    3.4670030391   1.3006138797   1.6555325112
H    3.5674795294   2.5882988110   0.4432274809
H   -3.8278952156  -0.4235377561  -2.0321214399
H    5.9522356861   1.1904575619   1.7558155415
H    6.0689923728   2.4389890494   0.5214380801
H    5.0146921855  -1.6514082453  -1.5946676667
H    4.2423966730  -1.7735145991  -3.1771970850
H    5.1528642085  -0.3172117499  -2.7624842439
H   -3.5074633093  -2.9117269698   2.2200756094
H   -5.0018378273  -2.5622598899  -1.7718846476
H   -4.8564359999  -3.8024032433   0.3686049862
H    6.3707441587   3.4087425484   2.7961066533
H    4.9237834378   4.0700808720   2.0476091431
H    4.7868699246   2.8231397740   3.2863246893
H    0.2356681706  -0.8235367932   3.7595703281
H   -0.1952779705   0.8662191987   3.3952276783
H    1.0809428371   0.0485638451   2.4668683325
*