! 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   -0.8329110984   2.0863343345  -0.9666356107
O   -2.7768568519  -0.7833744477   0.6180404193
O   -0.8229572475   3.2533090885  -0.1135808763
O   -0.4385023240   2.1788703532  -2.3519010085
O   -0.0520397193  -0.7195095264  -1.5660494611
O    2.7653775814   2.3357869391   3.1421366015
O    5.2259435734  -1.5633206835   2.6133654810
N   -2.3398294367   1.4443784258  -0.9066405898
N    0.1840849653   1.0415852653  -0.1542285262
N    1.5401370811  -0.8346236226   0.0282483170
N    2.1312012945   0.7794027981   1.5915751982
N    3.3749347637  -1.2078985631   1.3189745161
C   -2.3770080732  -2.8375000928  -0.4570461772
C   -2.9560093986  -3.7284720990   0.6253806056
C   -1.5252003695  -3.3637136719   0.6703990783
C   -2.7441007162  -1.4089252605  -0.4316304063
C   -3.0931230378  -0.7513203288  -1.7186426263
C   -2.8633489494   0.6165705844  -1.9294742562
C   -3.6745897266  -1.4961176384  -2.7426551355
C   -3.1910500210   1.1967063036  -3.1461541326
C   -4.0064655300  -0.9138474809  -3.9547030107
C   -3.7511205771   0.4330234303  -4.1586516023
C    0.5158283757  -0.1968363504  -0.6287685039
C    2.3818140129  -0.3889744952   1.0264974358
C    2.9678632084   1.1728243165   2.5471532921
C    4.2004893565  -0.8008357373   2.2732751844
C    4.0490526808   0.4064746255   2.9447125065
C    1.6644454688   3.1425702632   2.7278981202
C    5.4351547706  -2.7938310521   1.9238360508
H   -2.2248218409  -3.2904158605  -1.4260855387
H   -3.6301162744  -3.2635726883   1.3328840330
H   -3.2322183060  -4.7291295123   0.3221243612
H   -0.7928173759  -4.1117729181   0.3993787542
H   -1.1953906660  -2.6500016861   1.4139521148
H   -3.8862010996  -2.5460168410  -2.5912838298
H   -3.0299624170   2.2548465364  -3.2968678230
H   -2.6064989090   1.1643485121   0.0346217437
H   -4.4632543888  -1.5093804719  -4.7328952511
H   -4.0061595823   0.9003365958  -5.0999973387
H    1.7720268905  -1.7427130939  -0.3518780806
H    4.7304272191   0.7270697456   3.7188798857
H    0.7122631747   2.6335553147   2.8769162095
H    1.7629354893   3.4518169998   1.6870803916
H    1.6940107758   4.0256597860   3.3596816307
H    4.6033597301  -3.4826258283   2.0660049461
H    6.3329319407  -3.2235121111   2.3591578005
H    5.5953613378  -2.6361304993   0.8578304600
H    0.7233979305   1.4063578790   0.6435465462
*