! 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   -2.4928215885   0.7482387835  -0.8979869529
O    4.6898786010  -0.1148475769  -1.1511069846
O   -2.8873970109   0.5549946831  -2.2758256080
O   -3.0847910995   1.8221671103  -0.1226041025
O    1.2120877804   2.5426102899   0.1183311615
O   -0.2202106291  -0.8411952658  -1.9057308515
O   -1.3513157201   0.8911520811   2.0704816911
O   -3.3360686728   0.7262379365   3.0874635861
N    3.2014315801   1.4397270132  -0.3628218886
N    1.3793748831   0.5270185355  -1.0559773955
N   -0.8528369793   1.0696105852  -0.8520062007
N    2.3915989438  -0.3134788863  -1.4585968404
C   -2.7152182114  -0.7795593596  -0.0288492374
C    3.4509187237   0.2684920273  -1.0230200318
C   -2.7779216225  -0.8105465476   1.3659956561
C    1.8532850757   1.6277680867  -0.3669358416
C    0.0652104550   0.1731325985  -1.3217864769
C    4.9430879918  -1.4215172239  -1.7151422121
C   -2.9522453375  -1.9190862233  -0.7822583380
C    4.6511973347  -2.5398749950  -0.7383009794
C    4.1784082061   2.3129205107   0.2518571073
C   -3.0872648233  -2.0112600349   1.9889932354
C   -3.2326002779  -3.1153733774  -0.1405188992
C   -3.3005768385  -3.1604240767   1.2413470413
C   -2.5436279503   0.3663930036   2.2548299170
C    5.3916326051  -2.4062015049   0.5828920354
C   -1.0091113695   2.0443514371   2.8484464440
H   -0.5485485341   1.8800148651  -0.3094152670
H    6.0016348827  -1.3947715811  -1.9663247674
H    4.3760909242  -1.5343622244  -2.6404360088
H   -2.9323193537  -1.8859183340  -1.8611120416
H    3.5773516285  -2.6275795772  -0.5650908504
H    4.9527277747  -3.4616640663  -1.2414107085
H    4.8898938604   2.6689865705  -0.4880943801
H    3.6593828383   3.1670608247   0.6745401636
H    4.7058337550   1.7958872931   1.0494771724
H   -3.1499639294  -2.0543032313   3.0677473906
H   -3.4091595259  -4.0055611589  -0.7272986003
H   -3.5278722710  -4.0897756944   1.7444636509
H    6.4681548371  -2.3158788270   0.4302231170
H    5.0616815057  -1.5368191822   1.1521326792
H    5.2203595145  -3.2821283632   1.2080704521
H   -1.0149403358   1.8169822217   3.9125266011
H   -1.6895428727   2.8694177770   2.6457805523
H   -0.0053433044   2.3198408841   2.5453558626
*