! 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   -1.6779260647  -1.7100207229   0.0136217858
S   -3.6690019766   2.0550921051   0.3452557789
O   -1.4275411601  -2.1057694236   1.3824622268
O   -2.2953419872  -2.6547285031  -0.8934824091
O   -1.4593655221   2.4877621395   2.0317163253
O   -0.9854704503  -0.5771522898  -2.6006781751
O   -0.3126863024   0.5982290318   1.6644817041
O    3.6122481017  -1.0605902006   1.6791828229
N   -0.1937880293  -1.2709303622  -0.5901328467
N    1.1867031033  -0.1968464202  -2.1282209435
N    3.3536850778   0.4782229384  -1.9551941532
N    2.3426179376  -0.6695729646  -0.1693535355
N    4.5764384829   0.0403863405   0.0064797403
C   -2.6555637902  -0.2410343621  -0.0427490764
C   -2.4181698954   0.9279368988   0.6421740039
C   -3.8456637136  -0.2149521405  -0.8027723893
C   -4.4935660090   0.9770109531  -0.6767162989
C   -0.0656076728  -0.6814969577  -1.8185148477
C   -1.2807109837   1.2955188378   1.4961891072
C    2.3321672189  -0.1331674167  -1.3810082870
C    4.4573901969   0.5429681705  -1.2144522584
C    3.4914273387  -0.5561839995   0.4754021060
C    5.6445133009   1.2026133880  -1.8140867941
C   -0.4069253604   3.0037078298   2.8556679830
C    2.4927216124  -1.7187407645   2.2759170845
H   -4.2092885866  -1.0288192790  -1.4095065045
H    0.5975190877  -1.2087913818   0.0622329270
H   -5.4211852230   1.2661017821  -1.1464925054
H    6.3399565093   1.5382892931  -1.0495817186
H    6.1675227525   0.4870319379  -2.4526157973
H    5.3529460357   2.0431308275  -2.4399552835
H    0.5065157239   3.1432871303   2.2789406595
H   -0.7584443277   3.9651992251   3.2154519566
H   -0.2115460858   2.3474843985   3.7023139308
H    2.1661934241  -2.5710136109   1.6806709635
H    1.6637020307  -1.0290282051   2.4279137530
H    2.8430245869  -2.0728147546   3.2407791815
H    1.2461635816   0.2298603825  -3.0442636072
*