! 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   -1.4417858639   2.1040444483  -1.7975001107
O   -1.8329128003  -1.4421251416  -0.8165281265
O   -1.1805425253   3.2970788056  -1.0280921330
O   -1.8901721684   2.1736574527  -3.1634911432
O   -0.3053965892  -0.1738854959  -3.4807177868
O    1.8438895035   1.1270998746   2.2422458773
O    4.0505927814  -2.7538998127   0.9682905716
N   -2.5536739094   1.1986093334  -0.9716300586
N    0.0022741060   1.2705792162  -1.7319027861
N    1.3355770183  -0.6075698896  -1.9985584998
N    1.6135143347   0.3168518195   0.1156010858
N    2.7293643160  -1.6566490150  -0.5384759506
C   -0.6102205194  -2.2329401844   1.0331115754
C   -0.0351010777  -3.3915180098   0.2702670616
C   -1.1839751356  -3.6350834276   1.1693512082
C   -1.4605591585  -1.2479422811   0.3313679895
C   -1.8960964205  -0.0377170822   1.0804710012
C   -2.4218631507   1.1000291942   0.4388696210
C   -1.8308163656  -0.0360747621   2.4761696399
C   -2.8469532541   2.1871945949   1.1912166579
C   -2.2489594509   1.0528587393   3.2195398621
C   -2.7541811263   2.1699702958   2.5727791725
C    0.2790524371   0.1413827070  -2.4684075185
C    1.9123129377  -0.6418996725  -0.7459264155
C    2.1340005388   0.2103216443   1.3349956836
C    3.2427502426  -1.7479019207   0.6799502794
C    2.9692452789  -0.8336354668   1.6916370224
C    1.0401913560   2.2440678337   1.8684172197
C    4.3202610374  -3.7342735131  -0.0321660175
H   -0.0384822036  -1.8781616202   1.8795440438
H   -0.1995658115  -3.4246981909  -0.7981039945
H    0.9401272028  -3.7305894668   0.5918919946
H   -1.0171753736  -4.1299604431   2.1162846185
H   -2.1557340456  -3.8133590000   0.7274557019
H   -1.4653574433  -0.9077165765   2.9999854306
H   -3.2751374256   3.0437181907   0.6906280232
H   -2.7133677402   0.3018211789  -1.4288337337
H   -2.1902252729   1.0230475593   4.2985315047
H   -3.0941862980   3.0245124517   3.1414718138
H    1.5768856312  -1.3883809706  -2.5947470331
H    3.3878962223  -0.9257038982   2.6828455582
H    0.0544601533   1.9373005660   1.5214661925
H    1.5283134400   2.8489205853   1.1039052430
H    0.9234788099   2.8387759928   2.7695634163
H    4.9741120123  -4.4615001004   0.4405801804
H    4.8282885099  -3.3025981394  -0.8936626915
H    3.4099605521  -4.2337897030  -0.3631379501
H    0.5286212299   1.3585931250  -0.8480963545
*