! 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   -1.9605816268   0.0788301242   1.8422248887
O    4.5608782728  -0.4207033894  -1.2368006894
O   -2.6247991677   1.3647827691   1.9412642546
O   -1.8963098540  -0.7889349037   2.9971704231
O    1.3753115482   2.3323746272   0.5067834335
O    0.2312661993  -1.6803906919   0.9707879017
O   -3.8558792314   1.9642769226  -1.1747162540
O   -1.6403779660   1.7068527688  -0.9936614233
N    3.1917711677   1.2391766210  -0.4467995071
N    1.5956365564   0.0105926649   0.3133173849
N   -0.4033104652   0.4633162002   1.3716580622
N    2.5276537204  -0.8647229242  -0.1955259204
C   -2.6625276954  -0.8254554040   0.4909980826
C    3.4526416949  -0.0898612843  -0.6364144413
C   -3.0711462191  -0.1657442493  -0.6696280753
C    1.9792551927   1.3317979608   0.1666102418
C    0.4469062900  -0.4968729393   0.8984668024
C    4.8227867290  -1.8245698058  -1.4590252175
C   -2.8969826921  -2.1792816626   0.6688383692
C    5.2649210294  -2.5488298972  -0.2061413256
C    4.0328688116   2.3514450406  -0.8343984297
C   -3.7204237934  -0.8964785500  -1.6541718194
C   -3.5317862034  -2.8973973002  -0.3330667885
C   -3.9409775243  -2.2573097820  -1.4902927974
C   -2.7627509415   1.2701255522  -0.9422732846
C    6.4781268071  -1.9254393622   0.4656644987
C   -3.6948303112   3.3458106568  -1.5210513292
H   -0.2136116331   1.4487349497   1.1782094818
H    5.6159197204  -1.8247267389  -2.2044413754
H    3.9396183261  -2.2883338510  -1.9019278997
H   -2.5980150606  -2.6789169618   1.5782843720
H    4.4378636208  -2.6308749176   0.5005491889
H    5.4980288324  -3.5694550150  -0.5199818624
H    4.1790704344   2.3633695438  -1.9113376634
H    3.5429869513   3.2737779970  -0.5387218723
H    4.9959531172   2.2940594771  -0.3335317020
H   -4.0450717601  -0.4086926495  -2.5632196734
H   -3.7105392220  -3.9547915228  -0.1988211572
H   -4.4390043824  -2.8134974572  -2.2722423919
H    7.3186130191  -1.8420629052  -0.2256252776
H    6.2652744080  -0.9283646239   0.8529447681
H    6.8046810524  -2.5348297431   1.3081748627
H   -3.1283273872   3.4559186201  -2.4443695421
H   -3.2032534227   3.8962273914  -0.7201653543
H   -4.6984783906   3.7334936817  -1.6626589336
*