! 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   -2.0178389458  -1.4007342325  -1.9646648340
O   -2.7413462877  -0.3716086214  -2.7122828210
O   -2.3643745677  -1.2236829528  -0.3196855151
O    0.7684578402  -2.0078505231   1.8180573520
O    0.4032861350  -2.8283480162  -1.2507710285
O    0.4383388842   3.4274165828  -1.5776970018
O    3.8890225972   2.3050430378   1.3160287579
N   -1.3376716421  -2.7880267979   2.0589672374
N   -0.4307695450  -0.8466044925  -1.9644529353
N   -2.2189570207   1.0322027199   0.0522589305
N    1.6665337751  -0.9736744609  -0.9533307503
N    1.0439006659   1.2382346462  -1.3052403698
N    2.7923935173   0.6598562861   0.1687557303
C   -1.8404530934  -0.1794785741   0.3921772355
C   -0.9408506514  -0.4619126465   1.4207359019
C   -0.4455592116  -1.8299450973   1.7779244616
C   -0.3781584466   0.6301761648   2.0718170411
C   -0.7594307253   1.9130529343   1.7189889554
C   -1.6898397714   2.0612689932   0.7054943015
C   -2.7464577769  -2.5697474759   2.3095760026
C   -0.8895593551  -4.1492587408   2.2673451677
C    0.5365570222  -1.6282081301  -1.3777837426
C    1.8271710975   0.3734365892  -0.6830095564
C    1.2114078864   2.5215836747  -1.0026172312
C    2.9520901959   1.9444981714   0.4547786352
C    2.1743328763   2.9502311105  -0.1061445232
C   -0.4970111390   3.0171286073  -2.5732651042
C    4.6728780462   1.2953431343   1.9482498960
H    0.3494604787   0.4722768297   2.8565083008
H   -0.2554241074   0.1691924193  -1.9991285581
H   -2.0283999525   3.0458205296   0.4078381605
H   -3.3677263665  -3.0144414359   1.5325667508
H   -3.0117719674  -3.0344166175   3.2602557730
H   -2.9857154074  -1.5140619502   2.3952112153
H    0.0926529953  -4.3073863577   1.8353628573
H   -1.5886466729  -4.8319757727   1.7861794418
H   -0.8482774278  -4.3974468680   3.3290126885
H    2.3014068779  -1.5723842383  -0.4410294794
H    2.3105831367   3.9927467321   0.1404984846
H   -0.0010315042   2.5374430889  -3.4169227466
H   -0.9775291818   3.9287176367  -2.9168801187
H   -1.2609689551   2.3506795021  -2.1715623228
H    4.0544370007   0.6089925125   2.5256575821
H    5.3425095327   1.8241200355   2.6205155054
H    5.2621714335   0.7302051573   1.2270164396
H   -0.3448352413   2.7781313473   2.2151401900
*