! 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    1.4925561417  -2.0596719095   0.2799493461
O    1.6756961961  -3.3055663759  -0.4338552610
O    1.0774492226  -2.0855577515   1.6711708337
O    2.5914152768   0.2464334677   3.2722002655
O    1.1995475512   0.9740143389   1.6765274749
O   -4.4058808442   2.4056963364  -2.4358478725
O    1.2527495270  -1.2209313513  -2.5452261646
N    0.3218704929  -1.1565962440  -0.4733608468
N   -0.6786663676  -0.0856046872  -2.2734374447
N   -1.8807849380   0.2275318429  -0.3159960725
N   -2.5770039566   1.1632371095  -2.3626125268
N   -3.8469304495   1.5336543830  -0.4046890559
N   -3.1401065736   0.5890713817   1.5545611860
C    2.9850068463  -1.1148528613   0.1564647081
C    3.2355818560  -0.0809779327   1.0585328770
C    3.9314369355  -1.4952856851  -0.7819357374
C    4.4604263700   0.5680436834   1.0042918548
C    5.1413055993  -0.8205230460  -0.8380522886
C    5.4046017966   0.2058581404   0.0536544116
C    2.2121260786   0.4220625439   2.0242370922
C    0.3634835854  -0.8543671444  -1.8057213548
C   -1.7553711849   0.4527455565  -1.6117228023
C   -2.9527255676   0.7886644364   0.2576103127
C   -3.6032739364   1.6780687415  -1.6869084942
C   -5.5703605865   3.0189417096  -1.8587295882
C    1.7102975529   0.7187219187   4.2982565296
C   -6.7317086036   2.0589146439  -1.7651947023
C   -2.2348226466  -0.1652035510   2.3890122835
H    3.7410177487  -2.3126481750  -1.4614117521
H   -0.4367076827  -0.7349612971   0.0893993790
H    4.6769574252   1.3706732436   1.6962940664
H    5.8785627274  -1.1084136356  -1.5739869032
H    6.3508470009   0.7274300504   0.0172913560
H   -5.3271966871   3.4482259581  -0.8875911763
H   -5.8056737278   3.8364813079  -2.5377881747
H   -3.9328044143   1.0411703147   1.9795708095
H    2.1713276361   0.4332143942   5.2382832652
H    1.6038123096   1.8015916072   4.2592894994
H    0.7299234478   0.2504575397   4.2208017078
H   -6.5287743484   1.2307232839  -1.0879942449
H   -7.6011202915   2.5946601627  -1.3832726621
H   -6.9944525573   1.6548238751  -2.7427506221
H   -2.6517962117  -0.2022948514   3.3900056596
H   -1.2525442657   0.3018501989   2.4455855779
H   -2.1180553006  -1.1883428916   2.0352823183
H   -0.6275648006   0.1270499256  -3.2612294816
*