! 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    1.3194077566  -2.6802088601  -0.5588332942
O    0.2333635674  -3.2627322525  -1.3258413177
O    2.2738889245  -3.5495607499   0.0981083880
O    2.5975991813   1.0188570606  -0.2486031009
O    0.7168427748   2.1711523936   0.0440205770
O    2.2666697674  -1.3654679178   2.0189035679
O   -3.1604614847   0.1834896100  -0.6480182752
O   -2.7313860922   3.0915865099   2.9447119174
N    0.5444537118  -1.7226397062   0.5603016059
N    0.3394515058  -0.2275528434   2.3158651659
N   -1.4598338282  -0.0843593536   0.8555795883
N   -1.2036405976   1.4137642880   2.6584172683
C    2.2155677233  -1.5108550298  -1.5881231958
C    1.2706088530  -0.5762073853  -2.2838876950
C    0.8478618422   0.6703858410  -1.7908263675
C    0.7113988859  -1.0423785989  -3.4723250310
C   -0.1233114621   1.3887800245  -2.4901379577
C   -0.2324308953  -0.3090093475  -4.1709284708
C   -0.6589608982   0.9114413510  -3.6725255662
C    1.3618178563   1.3536321858  -0.5687599978
C    1.1386276468  -1.1282965880   1.6448706257
C   -0.8287767825   0.3917240598   1.9141476303
C   -2.5255290588   0.5902411804   0.4382360385
C   -2.2891542752   2.0567191629   2.2506843938
C   -3.0001693823   1.7028678894   1.1092866399
C    3.2063485480   1.6852570446   0.8627268456
C   -2.6962191945  -0.9843424644  -1.3223288987
C   -2.0305593697   3.4921986829   4.1201866320
H    2.7446434136  -2.1374570242  -2.3094873810
H    2.9619889372  -1.0410456356  -0.9545237080
H    1.0301808327  -1.9996207647  -3.8632461811
H   -0.4091898412  -1.3983954897   0.3299585466
H   -0.4537507271   2.3448239451  -2.1091929540
H   -0.6387685311  -0.6967368174  -5.0950619338
H   -1.4023568019   1.4928119928  -4.2000287506
H    0.7813794209   0.1854456106   3.1270306720
H   -3.8709800715   2.2493945681   0.7786424547
H    4.1835075245   1.2285074612   0.9804786422
H    3.3243020491   2.7483349537   0.6565734988
H    2.6336031671   1.5580900548   1.7797231926
H   -3.3400116520  -1.1003892332  -2.1890965749
H   -1.6681467088  -0.8740833397  -1.6643081929
H   -2.7843720839  -1.8703995312  -0.6934362213
H   -2.0241186926   2.7050922032   4.8732704954
H   -1.0063193565   3.7888532793   3.8978668986
H   -2.5748509409   4.3496075149   4.5058619040
*