! 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   -1.7025983714  -1.7482762308   0.0162297918
S   -3.5764510737   2.0802271980   0.3403481354
O   -1.4304776774  -2.1323202831   1.3851691006
O   -2.3699888254  -2.6845499388  -0.8634138659
O   -1.2584918107   2.5214841697   1.8594217037
O   -1.0222662932  -0.6149302373  -2.6087543884
O   -0.1994538851   0.5727302323   1.5450567684
O    3.5499466513  -1.1494632582   1.6841171377
N   -0.2188065465  -1.3641132693  -0.6227792075
N    1.1396527876  -0.2002904451  -2.1120038776
N    3.2595438401   0.5931463942  -1.8556668741
N    2.2994386054  -0.7356379695  -0.1715311147
N    4.4757551208   0.1077410041   0.0998138914
C   -2.6412415753  -0.2524252281  -0.0327173576
C   -2.3378354640   0.9301082326   0.6016975603
C   -3.8719616104  -0.2179991221  -0.7248540746
C   -4.4835035992   0.9933712047  -0.5984356752
C   -0.1020637286  -0.7275624570  -1.8292284607
C   -1.1482698877   1.2963708546   1.3819865558
C    2.2701006420  -0.1176492921  -1.3427782603
C    4.3458191963   0.6764526808  -1.0910206298
C    3.4232668997  -0.5841782719   0.5079092011
C    5.4985947316   1.4448559025  -1.6243849980
C   -0.1479911266   3.0457329196   2.5969484048
C    2.4534410350  -1.8934668645   2.2211140617
H   -4.2888771616  -1.0393954006  -1.2853185597
H    0.5801022440  -1.3125678794   0.0222940970
H   -5.4298735389   1.2920242832  -1.0222484903
H    5.1644677621   2.3003924984  -2.2070205277
H    6.1563058754   1.7782210850  -0.8262772492
H    6.0786455579   0.8027235216  -2.2910479186
H    0.7369391594   3.1223122752   1.9660105849
H   -0.4497567614   4.0374837591   2.9186655476
H    0.0736486052   2.4318504236   3.4686541279
H    2.1928814541  -2.7381250838   1.5843950374
H    1.5832853735  -1.2577583576   2.3752059938
H    2.7969506540  -2.2647088711   3.1816268615
H    1.1914873379   0.2737887857  -3.0049263379
*