! 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   -2.3043145116  -1.6043541408  -0.0996749546
O   -1.5013590214   0.9785705257   0.9925512968
O   -2.0586875657  -1.9133269132   1.2962666964
O   -2.9650341377  -2.5909092510  -0.9299151083
O    1.0945466437   2.7862806745   2.7521042371
O   -1.4579041672  -0.6457756345  -2.7726322826
O    2.9365885127  -1.4912818142   1.6357407657
O    5.1514246003   0.2251571292  -1.8808750306
N   -0.7821389639  -1.3061681347  -0.7090202770
N    0.7325000979  -0.4649852266  -2.2598937355
N    2.9724685400  -0.1081713618  -2.0757544178
N    1.7795791218  -1.0085970583  -0.2602994125
N    4.0907855433  -0.6415848967  -0.0629886854
C   -3.1655476930  -0.0783210490  -0.2621273228
C   -2.6674654618   1.0806692190   0.3500575619
C   -4.3584871407  -0.0639871516  -0.9712319018
C   -3.4013645208   2.2578138841   0.2317391836
C   -0.9310174095   2.1423139949   1.5795747311
C   -5.0836164471   1.1096526308  -1.0720216465
C   -4.5978543065   2.2604514424  -0.4686708233
C    0.3945371105   1.7068161180   2.1856395102
C   -0.5733286309  -0.8032815851  -1.9590476807
C    1.8661969720  -0.5312829129  -1.4985112289
C    0.5871663244   3.2170770783   3.9981409897
C    2.9204097262  -1.0376820011   0.4064371471
C    4.0514300665  -0.1912527701  -1.3040645824
C    1.7244703608  -1.9921401750   2.2049772199
C    6.3798538649   0.1832350173  -1.1530055473
H   -4.7219518443  -0.9648989993  -1.4441609613
H   -3.0530367356   3.1764994121   0.6821303091
H    0.0167626858  -1.3426221440  -0.0641679414
H   -1.6053712200   2.5452630745   2.3405767817
H   -0.7629663257   2.9119983118   0.8207547585
H   -6.0150038808   1.1245111824  -1.6194354856
H   -5.1543929987   3.1848066615  -0.5438716236
H    0.2192014350   0.9174211601   2.9287765171
H    1.0323732193   1.2976962054   1.3986685660
H    0.8613630177  -0.0949579906  -3.1932111133
H   -0.3784546596   3.7246636658   3.9138017373
H    0.4761195937   2.3846347098   4.7014188217
H    1.3017593565   3.9246358273   4.4166486321
H    0.9680580823  -1.2122035971   2.2862754159
H    1.9876614075  -2.3303753538   3.2022143789
H    1.3335101368  -2.8319982097   1.6321589314
H    7.1328184300   0.5718781275  -1.8319019309
H    6.6401474445  -0.8353241942  -0.8699343151
H    6.3373540357   0.8102515290  -0.2640388412
*