! 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    2.7172585964   1.2238063614   0.5525708249
O    2.8012529220   0.1688330456  -0.6714465972
O    0.7344417153  -1.5277796135  -0.6172579352
O    3.8538750746   0.9005420687   1.3627348087
O    2.5160654817   2.5476776634   0.0249952432
O   -2.2917376719   2.0513192510  -0.8668815914
O   -4.4924472410  -1.5706448542   1.0231798948
O    2.0025000684  -0.9597888479   2.5240529824
N    1.3046391519   0.8509069952   1.3078430657
N   -0.2130504471  -0.6060230748   2.2758654387
N   -1.2543780221   0.7818867229   0.7294503619
N   -2.3625798432  -1.0694428103   1.6841030854
C    1.8202974536   0.2640711913  -1.6594717123
C    0.7452787053  -0.6296525060  -1.6141868027
C    1.9506829395   1.1954056127  -2.6717511206
C   -0.2297635709  -0.5295740598  -2.6040153547
C    0.9796348553   1.2741906723  -3.6589769720
C   -0.1106769532   0.4200365463  -3.6093871069
C   -0.1457533350  -2.6476996438  -0.7310351330
C    1.1088442447  -0.2997556072   2.0503218907
C   -1.3227870129  -0.2748166986   1.5206864633
C    0.1916396016  -3.6382091401   0.3530844763
C   -2.3176136316   1.0287337081  -0.0319146347
C   -3.4212585977  -0.8028126055   0.9300646502
C   -3.4592119431   0.2481933000   0.0215660573
C   -1.1108207203   2.8445294912  -0.9556724130
C   -4.4576501963  -2.7073550348   1.8837447061
H    2.8133988474   1.8471460285  -2.6951629331
H   -1.0871893575  -1.1880422487  -2.6044104421
H    1.0758988059   2.0008922417  -4.4530432000
H   -0.8818846702   0.4797360390  -4.3652484571
H   -0.0248617894  -3.1098114703  -1.7151715223
H   -1.1874213169  -2.3233005889  -0.6460578475
H    0.4451808996   1.2742556024   0.9131701747
H   -0.3407103610  -1.4167300667   2.8677674452
H    1.2254977089  -3.9737473487   0.2799803752
H    0.0269525456  -3.2348813292   1.3509253691
H   -0.4522975494  -4.5100627949   0.2426008802
H   -4.3207044882   0.4433210028  -0.5997496919
H   -0.8793261607   3.3298805395  -0.0076008102
H   -0.2567797544   2.2575059866  -1.2920408928
H   -1.3228917742   3.6067534940  -1.6997536168
H   -4.3371840136  -2.4205474873   2.9275923124
H   -5.4175755227  -3.1993835392   1.7564099556
H   -3.6623208862  -3.3980221559   1.6049863915
*