! 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   -1.5291191215   1.7019224077   0.6036784220
O   -4.0111276980  -1.2542347615   0.0179145695
O   -2.2033551330   1.7390046528   1.8809569572
O   -1.1897942215   2.9404694345  -0.0631193441
O   -0.8976484467  -1.0506284625   1.4803490378
O    3.7555206904   2.9999449168   0.3490425365
O    5.8710281739  -0.7921251375   1.9883108053
N   -2.4636155834   0.7545268501  -0.3420792996
N   -0.0673506509   0.9261689035   0.7279331455
N    1.3432402449  -0.7743269621   1.4380340286
N    2.5363449739   1.1357392505   0.8643913489
N    3.6019529586  -0.7938197775   1.7058514754
C   -4.4394781201  -2.9000646330  -1.5822027829
C   -5.7659720765  -3.2542262599  -0.9560443648
C   -4.5752672410  -4.0569113683  -0.6089779768
C   -3.7377913201  -1.6956181113  -1.0967786355
C   -2.7080302015  -1.0418148181  -1.9419624918
C   -2.0753042848   0.1611894174  -1.5447640550
C   -2.3173380050  -1.6191101136  -3.1543960380
C   -1.1141859455   0.7411141394  -2.3687118646
C   -1.3462079663  -1.0533169338  -3.9560212718
C   -0.7498465851   0.1327592492  -3.5566369402
C    0.0556958317  -0.3404589644   1.2367165225
C    2.5433779889  -0.1033694267   1.3257421400
C    3.7108863030   1.7549549715   0.7915690907
C    4.7665354475  -0.1652098008   1.6212596049
C    4.8934681175   1.1418132387   1.1649672983
C    2.5394107637   3.6469375574  -0.0191372084
C    5.7821367296  -2.1298010968   2.4750062416
H   -4.3262357333  -3.1764183920  -2.6186132692
H   -6.1651464795  -2.5763229739  -0.2133055216
H   -6.5004373465  -3.6821840118  -1.6248982720
H   -4.4676503444  -5.0470386108  -1.0305337324
H   -4.1344648883  -3.9282023073   0.3711628278
H   -2.7685918262  -2.5420878637  -3.4845795136
H   -0.6515147777   1.6808078786  -2.1066597803
H   -3.1207314602   0.1621335622   0.1874000632
H   -1.0636456010  -1.5297971545  -4.8838937405
H    0.0027289770   0.6009752903  -4.1764400992
H    1.4104821146  -1.7179265856   1.7964375785
H    5.8478062798   1.6445863540   1.1080241320
H    2.0515506406   3.1426403184  -0.8539766096
H    2.8220803332   4.6481581755  -0.3316913850
H    1.8529676114   3.7241966209   0.8246296791
H    6.8008705419  -2.4209147399   2.7153888948
H    5.3844908891  -2.8079169807   1.7205163330
H    5.1707225078  -2.1914337495   3.3748326379
H    0.8003000560   1.4644522879   0.5810240221
*