! 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 "WATER"
end
*xyz 0 1
S   -3.3294808809  -0.1942509222  -0.3866571496
O   -0.3097535245   1.9956514906   0.1204107577
N   -1.6937270790   0.2475377483  -0.3998578585
C    2.0958176662  -2.0159459031   0.0234093731
C    0.7459914314  -2.5745456388   0.4711339819
C    2.6962644201  -1.0016465512   0.9901834333
C   -0.3497776739  -1.5329256170   0.6771741544
C    4.1038387260  -0.5502382958   0.6073129168
C   -0.6626341952  -0.7563989693  -0.5927471070
C    4.2037866377   0.2258263942  -0.7042704248
C    3.4481485075   1.5473665649  -0.6961153905
C   -1.4425083610   1.5314364314   0.0102646919
C   -2.7103208514   2.1938256913   0.2703199269
C   -3.7701352227   1.3865152460   0.1049702240
H    2.0051783056  -1.5780899409  -0.9750034326
H    2.7925762092  -2.8527294426  -0.0879145253
H    0.8794087883  -3.1213253006   1.4086700867
H    0.4038368148  -3.3114996106  -0.2616173775
H    2.7315299024  -1.4474847468   1.9894947382
H    2.0405775694  -0.1302951246   1.0793991834
H   -0.0687187443  -0.8311369923   1.4660598755
H   -1.2567255443  -2.0364712179   1.0230046816
H    4.7528632773  -1.4299912285   0.5502412930
H    4.5088415107   0.0711736483   1.4123037840
H   -0.9774177228  -1.4296378311  -1.3923813021
H    0.2146267306  -0.2275076402  -0.9627207578
H    5.2594211716   0.4234006454  -0.9087864577
H    3.8531583903  -0.3915685316  -1.5359562544
H    2.3705868750   1.4132589591  -0.5873763431
H    3.7813117498   2.1852628996   0.1256248625
H    3.6107080944   2.0989339058  -1.6232711404
H   -2.7697487936   3.2272214083   0.5756937442
H   -4.8144392732   1.6285241277   0.2367251053
*