! 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    2.2994239981   1.7972704147  -0.1305523839
O    2.8218599197   0.2695537741  -0.2114246612
O    0.7774771728  -1.3854645699   0.1037200965
O    2.6874403574   2.2096771684   1.1906718649
O    2.7307025530   2.5086393685  -1.3017210427
O   -1.2119718518   0.5926338559   3.6628740827
O   -4.7681630545  -1.1759162858   1.2620974396
O    0.2067143445   1.6479428322  -2.3654614154
N    0.6631964188   1.6684228080  -0.1152040649
N   -1.3917085820   0.9735024695  -0.9280556939
N   -1.2890038053   0.8144489678   1.3885718328
N   -3.0877507655  -0.0874904572   0.1578552020
C    2.4181780027  -0.5021464185  -1.3014009752
C    1.3479426080  -1.3824316157  -1.1119440808
C    3.0859900319  -0.4062579833  -2.5052801629
C    0.9439455363  -2.1556528501  -2.1971108561
C    2.6794394230  -1.1915398963  -3.5733739477
C    1.6052169613  -2.0524635518  -3.4129427550
C   -0.1621489457  -2.4077660232   0.4350940879
C   -0.1341800220   1.4430109855  -1.2245687564
C   -1.9365994175   0.5471887306   0.2671032871
C    0.4876542193  -3.7552836630   0.6563731278
C   -1.8329003780   0.3699339717   2.5182153864
C   -3.6226175417  -0.5190064582   1.2928041560
C   -3.0312018551  -0.3212061825   2.5355447939
C    0.0577912957   1.2424890891   3.6454715910
C   -5.3901584944  -1.4342610141   0.0047605714
H    3.9252745389   0.2685038228  -2.6050350524
H    0.1139221443  -2.8429497470  -2.1107808709
H    3.1985067584  -1.1275449018  -4.5192467995
H    1.2734267063  -2.6643322326  -4.2408406544
H   -0.9527861358  -2.4649262461  -0.3178688167
H   -0.6223311767  -2.0686893639   1.3624142080
H    0.2272992831   1.4196232646   0.7938128972
H   -1.9636317590   0.7967635527  -1.7439066453
H    1.2425060183  -3.7012702029   1.4406408071
H   -0.2749850591  -4.4662428299   0.9747574144
H    0.9542955079  -4.1564526508  -0.2428922313
H   -3.4734331146  -0.6862685587   3.4505691033
H    0.3644704486   1.3153995502   4.6848422991
H    0.7994047697   0.6550442827   3.1026989846
H   -0.0066185426   2.2457490775   3.2248631125
H   -6.2939765249  -1.9905983064   0.2362276659
H   -5.6586634056  -0.5125380144  -0.5098313237
H   -4.7539497093  -2.0377454166  -0.6417036183
*