! 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   -1.7439158059  -0.4121992481  -1.9830609030
S   -3.6229904792   1.3282039765   1.4379653476
O   -2.4402304878  -1.5429189090  -2.5592325784
O   -1.3823170275   0.6991165227  -2.8357911764
O   -1.1802582810   2.6996923426   1.4517295808
O   -1.2770618838  -2.4932356302   0.0342752819
O   -0.2127926700   1.8300534967  -0.3733136158
O    5.1091687979  -1.0853192767   1.8273044153
N   -0.3176957876  -0.9309666144  -1.3086561992
N    0.8987899693  -1.9979944270   0.3634324910
N    2.1839540763  -0.3914787002  -0.7167282789
N    2.9996654376  -1.5859602658   1.1356558580
N    4.3332396099   0.0617580647   0.0944535747
C   -2.7140184971   0.1384426440  -0.6131149301
C   -2.3690263213   1.1126782929   0.2941969899
C   -3.9881768031  -0.4239502505  -0.3784825659
C   -4.5917378625   0.1402637206   0.7050324824
C   -0.3047378575  -1.8481366911  -0.2927990985
C   -1.1346993995   1.9045709925   0.3977898978
C    2.0651626930  -1.2908029278   0.2426787531
C    3.3393987189   0.2766398751  -0.7439300169
C    4.1071660362  -0.8834211252   1.0059662846
C    3.4882432117   1.3114002689  -1.7970131694
C   -0.0361060919   3.5196962474   1.7096188977
C    4.9761039765  -2.0617629992   2.8612823411
H   -4.4372664723  -1.2038364460  -0.9725712969
H    0.5285854674  -0.3529720470  -1.4374071214
H   -5.5651896195  -0.0971793165   1.1062457678
H    2.6315256618   1.9852564014  -1.7858043288
H    4.4013581817   1.8846616037  -1.6681346863
H    3.5079649994   0.8359228304  -2.7789642238
H    0.1433052432   4.2149840135   0.8909242733
H   -0.2688215633   4.0755872414   2.6121801980
H    0.8520940190   2.9117469819   1.8762616920
H    4.1688575968  -1.8073734715   3.5464391068
H    5.9204891359  -2.0487361732   3.3968930975
H    4.8073962213  -3.0564055060   2.4516090084
H    0.8782976390  -2.6790724090   1.1120450000
*