! 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    0.0823846136  -2.8395208714  -0.0407983489
O   -0.5182056187  -3.3022866613  -1.2935534092
O   -1.2499515073  -2.0562825742   0.6420528123
O   -2.6901530781   1.2987336404   0.6378759924
O    2.7349895667  -1.9805999829   0.8743016606
O   -0.4779730555   1.8097762425  -2.9749782639
O    3.4342222857   4.1201385686  -2.0288317017
N   -3.9594807542  -0.5746293328   0.7585550535
N    0.9378199358  -1.4502666149  -0.4141213985
N   -0.1230715407  -1.8249169857   2.6257356274
N    2.7098427680   0.0249661380  -0.1596310650
N    1.0801779245   0.9031464957  -1.5675667202
N    3.0721093071   2.0709861583  -1.0814616470
C   -1.0808151408  -1.4155722197   1.8288965463
C   -1.9441938223  -0.3588293418   2.1071805691
C   -2.9075759485   0.1792892376   1.0964293402
C   -1.7555993181   0.2956575300   3.3137077631
C   -0.7605528998  -0.1346054057   4.1796219287
C    0.0351261611  -1.1928847904   3.7865118129
C   -4.2595588099  -1.8702085719   1.3306490852
C   -4.8524634100  -0.1646589481  -0.3061293431
C    2.1572555263  -1.1954315005   0.1506648756
C    2.2543136466   1.0399713900  -0.9748342746
C    0.6877656472   1.8986512004  -2.3562817140
C    2.6661865011   3.0555448411  -1.8709046988
C    1.4569311164   3.0308183663  -2.5561383692
C   -1.2982879432   0.6658553445  -2.7499455622
C    4.6819807368   4.1855038948  -1.3410217660
H   -2.3847656535   1.1354855718   3.5775127041
H    0.5404985798  -0.7276135589  -1.0347510854
H    0.8336543418  -1.5517271436   4.4228136554
H   -4.0327933383  -2.6775087968   0.6336805361
H   -3.7171674899  -2.0395285058   2.2559625590
H   -5.3226856795  -1.9164634962   1.5660934304
H   -4.5592037530   0.7968335685  -0.7128360757
H   -5.8743865500  -0.0874192469   0.0663453561
H   -4.8386918262  -0.9019762284  -1.1106662620
H    3.6191952371   0.1837426044   0.2536288541
H    1.1388641774   3.8396762158  -3.1969582858
H   -2.1799793975   0.8102387551  -3.3678790686
H   -1.6084975461   0.5958524190  -1.7065034035
H   -0.8043529721  -0.2564357236  -3.0573603493
H    5.1254305329   5.1335334271  -1.6320914062
H    5.3472191220   3.3741831343  -1.6338926823
H    4.5470961977   4.1703348259  -0.2600982330
H   -0.5976742610   0.3504440182   5.1306339791
*