! 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   -2.2002068840  -0.3341298666  -1.8859251550
O   -1.3571860265   1.7530572845  -0.0763559673
O   -2.9587736167  -1.4126216303  -2.4852472287
O   -1.6609659045   0.7016751917  -2.7440390098
O    1.4416559256   3.8829587551   0.7368625164
O   -2.0211550074  -2.4653326150   0.1283390631
O    4.5234446181  -2.3175747484   1.8805553785
O    3.2105238226   0.6258981272  -1.2443491355
N   -0.8554350420  -0.9724044932  -1.1216432999
N    0.1842533872  -2.2511672244   0.5294970825
N    1.7063208929  -0.7724406808  -0.4131718242
N    2.3393609925  -2.3267026120   1.2395317504
N    3.9342496002  -0.8365859478   0.3439757439
C   -3.1521631175   0.3577902299  -0.5765343224
C   -2.5989902552   1.3702107016   0.2207015818
C   -4.4385174303  -0.1126094554  -0.3560590823
C   -3.3631466617   1.8869615937   1.2622639765
C   -0.6896128720   2.7139900669   0.7305845208
C   -5.1981719769   0.4265637402   0.6672619690
C   -4.6513054600   1.4171474308   1.4703956580
C    0.6081644009   3.0233161646  -0.0016378296
C   -0.9734262142  -1.9219407108  -0.1477453245
C    1.4528894076  -1.7532333051   0.4329882679
C    2.1844582386   3.2338133176   1.7459151406
C    3.5562021599  -1.8294978884   1.1445055410
C    2.9714416502  -0.3536112065  -0.4078214899
C    4.2463721876  -3.4034450614   2.7670082694
C    4.5260997668   1.1794167869  -1.3082457782
H   -4.8470455691  -0.8972163684  -0.9765523126
H   -2.9679332466   2.6545286841   1.9126593111
H    0.0412671225  -0.4849575438  -1.2258968665
H   -0.5107723652   2.3013906897   1.7281418438
H   -1.2883734319   3.6224741023   0.8350954205
H   -6.2028240981   0.0687278081   0.8407186036
H   -5.2333262874   1.8356943271   2.2803545677
H    1.1247641916   2.0878803488  -0.2476861950
H    0.3787366728   3.5262252075  -0.9430826521
H    0.0612119253  -2.9840108084   1.2166345575
H    1.5632712805   2.8667752918   2.5685179147
H    2.7558300038   2.3857326384   1.3492542872
H    2.8912930304   3.9554903774   2.1530743386
H    3.8763923658  -4.2734871981   2.2271794190
H    3.5294700146  -3.1167129196   3.5346633078
H    5.1961075922  -3.6463952793   3.2338026016
H    5.2516235996   0.4405962003  -1.6447719203
H    4.8388016558   1.5833530583  -0.3464046254
H    4.4672545975   1.9842477322  -2.0343831148
*