! 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   -1.6754346430  -1.7226953876   0.0099301008
S   -3.6492292398   2.0545839238   0.3728078729
O   -1.3950610142  -2.1156844410   1.3728533141
O   -2.3143464533  -2.6591627493  -0.8878581056
O   -1.3883212510   2.5064327572   1.9723353793
O   -0.9914973616  -0.5794293357  -2.6269218983
O   -0.2620049597   0.6036972283   1.6207124281
O    3.5732922535  -1.0889784478   1.6798234080
N   -0.2033501907  -1.2776853884  -0.6151439061
N    1.1793145173  -0.1969420576  -2.1395521240
N    3.3312911548   0.5172810109  -1.9249037378
N    2.3243173472  -0.6886751943  -0.1782103944
N    4.5372188190   0.0669456976   0.0429791564
C   -2.6507574489  -0.2483343761  -0.0260572313
C   -2.3929903913   0.9244882732   0.6439421542
C   -3.8614063872  -0.2244754521  -0.7534809427
C   -4.5036201804   0.9692587308  -0.6175921681
C   -0.0774448539  -0.6875952819  -1.8425840571
C   -1.2298135432   1.3004577035   1.4596125154
C    2.3141734946  -0.1269273931  -1.3787963257
C    4.4235674173   0.5897336335  -1.1692349823
C    3.4606824087  -0.5630067157   0.4864811119
C    5.6049908454   1.2884104765  -1.7404542006
C   -0.3136506092   3.0364596147   2.7532354090
C    2.4587204026  -1.7833866537   2.2436797873
H   -4.2397643913  -1.0431428677  -1.3451454577
H    0.5996238941  -1.2404235400   0.0251319325
H   -5.4435774490   1.2570739702  -1.0636089464
H    6.1575411035   0.5995492765  -2.3836714314
H    5.3003257353   2.1328462937  -2.3557256841
H    6.2788588206   1.6270442221  -0.9572387476
H    0.5938034626   3.1341740362   2.1575294559
H   -0.6403656593   4.0202043622   3.0769067030
H   -0.1136927810   2.4153034753   3.6258040026
H    2.1556085241  -2.6270259988   1.6234166662
H    1.6143227019  -1.1143279468   2.4036075497
H    2.8040899624  -2.1558992119   3.2039937212
H    1.2472905331   0.2421708945  -3.0493441757
*