! 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   -1.6891185019  -1.3501337446  -0.9153841703
O   -0.6257098952  -0.9679753403   0.2722149463
O   -1.6884146875  -2.7911524225  -0.9037162220
O   -1.2993246091  -0.6151775922  -2.0946473871
N    1.8986787657   2.1711706147  -0.0811970739
N   -0.1982125681   1.2515858183   0.5080682700
N   -3.1471152103  -0.8310535782  -0.4145158602
N    0.2845560469   3.4727795140   0.8835417834
C    1.9719018530  -1.5485841861  -0.7693519710
C    2.2737713916  -2.4525181137   0.4301559845
C    1.5140819647  -0.1694607255  -0.3874567983
C    3.4112723079  -1.9596722282   1.3134410778
C    2.3197297771   0.9789134948  -0.4729399952
C    0.2505580998   0.0883260469   0.1116945545
C    3.6348474025  -2.8597603965   2.5191047252
C    0.6604318171   2.2672561759   0.4165375733
C    3.7035521950   0.9113424437  -1.0337703044
C   -1.0799890871   3.8175373253   1.2167415430
C   -3.6934619669  -1.4799331981   0.7765420151
C   -3.4048536534   0.6068019608  -0.4680144899
C   -1.9372110257   4.1558619878   0.0086517272
H    2.8635246815  -1.4758509848  -1.3942012903
H    1.2240748132  -2.0350435970  -1.3994991125
H    2.5199807630  -3.4489039290   0.0520426565
H    1.3715181450  -2.5740797137   1.0355928768
H    4.3315701141  -1.9026174333   0.7241972410
H    3.2031935469  -0.9421127192   1.6578214089
H    4.4604800835  -2.5055778813   3.1373108768
H    2.7454583112  -2.9006402691   3.1509661550
H    3.8671940594  -3.8821558188   2.2148216106
H    3.6929268622   0.5608693157  -2.0669334912
H    4.3304609101   0.2200409291  -0.4697333450
H    4.1714265875   1.8923104373  -1.0121435031
H    0.9067615311   4.2328489565   0.6595876732
H   -1.5230931369   2.9969021102   1.7782020502
H   -1.0410943996   4.6706173024   1.8933669170
H   -3.5796369914  -2.5582584688   0.7257582894
H   -4.7587011267  -1.2638431189   0.8069823535
H   -3.2385443599  -1.1090253820   1.6969431414
H   -2.9386337673   1.1434115377   0.3590971428
H   -3.0692636914   1.0284084758  -1.4101619713
H   -4.4823931258   0.7422847405  -0.4119797343
H   -2.9527282650   4.4014523566   0.3214040845
H   -1.9935037986   3.3188566846  -0.6878401483
H   -1.5361696926   5.0163579448  -0.5285038738
*