! 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    0.3414903272  -2.2749457194   0.7254808358
O    0.9021525225  -2.3209375153   2.0547101128
O   -0.6736947796  -3.2171771252   0.3119522326
O    1.8758206851  -1.1171685978  -2.8190358643
O    1.3272195113   0.4905442773   1.1642981970
O   -4.7489761693  -0.4987172176  -0.0353992415
O   -4.4724481105   4.0056389332   1.0451676777
N    1.5607172865  -2.3908566376  -0.3568186873
N    2.4597597356   0.9969963441  -2.3121708183
N   -0.4115291705  -0.8019086650   0.4900332084
N   -0.6813778033   1.4751974254   0.8629190288
N   -2.7155777177   0.4580220478   0.3866804743
N   -2.5660743785   2.7466486215   0.9429222518
C    2.8604008485  -1.8655009166  -0.1589022123
C    3.3513328376  -0.8599142076  -1.0000966407
C    2.4990149136  -0.3241286590  -2.1041052118
C    3.6762460164  -2.4094193503   0.8235993410
C    4.6752619510  -0.4540852333  -0.8626968625
C    4.9794633910  -1.9628888381   0.9727655153
C    5.4877221819  -0.9946966864   0.1203875967
C    1.7316179907   1.5041688201  -3.4607056628
C    2.9010200677   2.0114296098  -1.3733096133
C    0.1559602055   0.3844008480   0.8659891879
C   -2.0519171843   1.5511249921   0.7211558368
C   -4.0363731044   0.5684184361   0.2824483630
C   -3.8837207142   2.8414561093   0.8290760323
C   -4.6973357315   1.7647363189   0.4971461121
C   -4.0806764545  -1.7436683615  -0.2307447803
C   -3.6750945568   5.1312288828   1.4064733457
H    1.2382685960  -2.3410322453  -1.3222960379
H    3.3060629587  -3.2035377676   1.4554967888
H    5.0819692980   0.2913726135  -1.5333551958
H    5.6052038301  -2.3956913164   1.7414233902
H    6.5137481884  -0.6665806657   0.2130209230
H   -1.4230758769  -0.8020282902   0.2951068750
H    0.6727398268   1.6435327569  -3.2363025613
H    1.8225855768   0.8365433618  -4.3120989937
H    2.1502851214   2.4679463286  -3.7414519909
H    2.0785783927   2.7015329649  -1.1810119998
H    3.1968567659   1.5832390921  -0.4235116066
H    3.7362930558   2.5839439301  -1.7773283543
H   -5.7706285632   1.8541314232   0.4169181016
H   -3.3702990525  -1.6952917457  -1.0560316454
H   -4.8598865400  -2.4588493082  -0.4781916056
H   -3.5759976911  -2.0747060790   0.6770508390
H   -2.9656818308   5.3910492998   0.6216437269
H   -3.1371384981   4.9616607719   2.3384922731
H   -4.3735065047   5.9521190242   1.5423110931
H   -0.2320510000   2.3405618661   1.1315847288
*