! 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    1.7242293515  -1.1043090161   1.4585545656
O    1.7194504689  -0.0689450091   2.4662504935
O    2.0939242923  -2.4510470844   1.8289940321
O    2.4099662586   2.8867555729  -0.8902916088
O    0.9215853172   1.8017619843   0.3887482788
O    0.6645066227  -2.6528253276  -0.7729526444
O   -3.0701014421   1.5695113990   2.0021506165
O   -5.6049130123  -0.1481295490  -1.4845549323
N    3.7138231312  -1.3426719202  -0.4412754450
N    0.2019135076  -1.1013966226   0.8173664667
N    4.3717796559  -0.6665195058  -1.3720874064
N   -1.3864501051  -1.7138713968  -0.7639944693
N   -2.2023304647  -0.0557062261   0.6454019051
N   -3.4905642492  -0.9390210495  -1.1247936197
C    2.7489353361  -0.5903348390   0.1196812504
C    2.7964441145   0.6570563346  -0.4882757476
C    3.8381769697   0.5362940065  -1.4128028352
C    4.0998232648  -2.7215324540  -0.1915620484
C    1.9340876276   1.8206808996  -0.2671381531
C   -0.1202898244  -1.8760659502  -0.2674168376
C    1.6524687721   4.1107259433  -0.8297631045
C   -2.4004446022  -0.8577780929  -0.3856395869
C    0.5059822023   4.1182918416  -1.8124889655
C   -3.2066798207   0.7523573205   0.9725609401
C   -4.4810559053  -0.1244246528  -0.7885427702
C   -4.4014868524   0.7674712004   0.2740274093
C   -1.8494145157   1.5578804476   2.7418004771
C   -5.7281843939  -1.0631150974  -2.5717306762
H    4.2069219324   1.2718230073  -2.1089063733
H   -0.4691500103  -0.3777302859   1.1123908353
H    3.2529454087  -3.3871732098  -0.3172637046
H    4.5195004395  -2.8351239478   0.8032288134
H    4.8578343465  -2.9687545234  -0.9257419922
H    2.3754715780   4.8853715851  -1.0763556876
H    1.3081139223   4.2859914340   0.1898283396
H    0.0288887230   5.0984208354  -1.7872563237
H    0.8542794464   3.9452658240  -2.8306569226
H   -0.2524216744   3.3748693061  -1.5706143490
H   -5.2165388367   1.4242624871   0.5400059937
H   -1.9901788275   2.2713806054   3.5487026521
H   -1.6467965067   0.5763288424   3.1710406278
H   -1.0074316440   1.8780058983   2.1291570606
H   -5.6539571650  -2.0973178694  -2.2370133820
H   -6.7178379229  -0.8925727103  -2.9858243519
H   -4.9808962877  -0.8784412072  -3.3425368476
H   -1.5932758888  -2.2996664506  -1.5623859757
*