! 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    1.7893596083  -0.8386686077  -1.3898822891
O    2.2184515382  -2.0683048497  -2.0157288979
O    1.8376071235   0.3996056477  -2.1339749189
O    2.4002197905   2.6927995051   1.5305048483
O    0.7905875917   1.7127937335   0.3153098224
O    0.5678730305  -2.8498147369   0.3411812514
O   -2.9818257342   1.9138781665  -1.7179672564
O   -5.8233235634  -0.6301760102   0.9229398408
N    3.6376213631  -1.4725304782   0.5673964657
N    0.2183169679  -0.9836389822  -0.9003688965
N    4.2452998032  -0.9785742849   1.6359762315
N   -1.4961182682  -1.9383318392   0.3426825666
N   -2.2112416185   0.0075840230  -0.7114058627
N   -3.6549595052  -1.2932128023   0.6292232004
C    2.7074908816  -0.6198915836   0.0968669297
C    2.7284436880   0.5005445656   0.9145226105
C    3.7166168314   0.2072747649   1.8580049264
C    4.0471936062  -2.7822611801   0.0881615506
C    1.8645240196   1.6840593331   0.8655112262
C   -0.1846813602  -1.9803422444  -0.0497015178
C    1.6559673938   3.9235299307   1.6226234178
C   -2.4929897767  -1.0241361292   0.0646151930
C    1.7533637900   4.7502919609   0.3615078349
C   -3.2018156069   0.8644059828  -0.9453281377
C   -4.6309306660  -0.4285624067   0.3884720272
C   -4.4664803049   0.6976974278  -0.4084121570
C   -1.6855132065   2.1021260260  -2.2837190089
C   -6.0330095730  -1.7828710384   1.7364557758
H    4.0457974211   0.8043003000   2.6929900290
H   -0.4307094590  -0.2025656735  -1.0709276475
H    4.5832927778  -2.7023193108  -0.8533484112
H    3.1906653650  -3.4369157179  -0.0252599908
H    4.7116282082  -3.1936047566   0.8394620881
H    2.1122691762   4.4479304067   2.4597074530
H    0.6184378456   3.7120273978   1.8839595863
H    1.2642347243   4.2746478415  -0.4879570866
H    1.2610843222   5.7081791699   0.5339341419
H    2.7912450520   4.9538280410   0.0977569009
H   -5.2698088306   1.3947418317  -0.5967492271
H   -1.4053581690   1.2726762743  -2.9336160532
H   -1.7559858202   3.0068317582  -2.8810877168
H   -0.9285176563   2.2441166106  -1.5133426238
H   -5.8741276232  -2.7042984863   1.1771296803
H   -5.3904617957  -1.7786752314   2.6162735460
H   -7.0712247014  -1.7318596018   2.0521433387
H   -1.7663863579  -2.6938803316   0.9586010199
*