! 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    1.5046195201   1.0252698213   1.9925115288
O    1.8724162020   2.4184509381   2.0998113696
O    1.2514335796   0.2630804530   3.1959244483
O    4.2769829446   0.9170886563  -1.0755548707
O    0.8318560796   1.8254337097  -0.7778636204
O   -5.6326050209  -0.2352810680  -1.2592818230
O   -3.5036399376  -0.9511172080   2.8015496559
N    2.6784467633   0.3191117894   1.0907456604
N    3.0447614785   0.5908425758  -2.9305226376
N    0.1030261938   0.8284857487   1.1282447915
N   -1.2809330133   1.0255513825  -0.7203059568
N   -3.4491703086   0.3931550682  -0.9999107220
N   -2.3744603085   0.0194344498   1.0666643718
C    2.4536169435  -0.8598299201   0.3513512316
C    2.7752025097  -0.8985685673  -1.0139513061
C    3.4015309601   0.2845107820  -1.6774724036
C    1.9252099083  -1.9868610022   0.9708081299
C    2.6128594928  -2.0951551788  -1.7074883022
C    1.7318059822  -3.1533035385   0.2491181688
C    2.0893318569  -3.2174583237  -1.0887102872
C    3.7616029502   1.6547932427  -3.6099158743
C    1.7861440428   0.2140547120  -3.5474680886
C   -0.0511494564   1.2696207945  -0.1579702578
C   -2.4148690140   0.4504563219  -0.1825446940
C   -4.5541956842  -0.1439566558  -0.5003668223
C   -3.4908970443  -0.5130997806   1.5545361622
C   -4.6456006052  -0.6234625368   0.8011172159
C   -5.5777556396   0.2326218431  -2.6053358499
C   -2.3159966820  -0.8446927834   3.5841687590
H    3.2858190145   0.9938492756   0.6289475636
H    1.6867898967  -1.9709961423   2.0248378017
H    2.9024733813  -2.1548560391  -2.7481996608
H    1.3212467276  -4.0214453296   0.7463550720
H    1.9680878342  -4.1352173258  -1.6470896486
H   -0.7102028652   0.3811430169   1.5781984843
H    3.6054053707   1.5500441531  -4.6819647600
H    4.8301056310   1.5943603431  -3.4189428840
H    3.4052135761   2.6418840221  -3.3061342162
H    1.1429531259  -0.3268547435  -2.8623951908
H    1.2543316842   1.1155540685  -3.8533066791
H    1.9470361482  -0.4007153277  -4.4332525657
H   -5.5533408568  -1.0550945699   1.1961828706
H   -5.3552752834   1.2978817509  -2.6536521599
H   -6.5677789735   0.0558922402  -3.0159973963
H   -4.8432358231  -0.3173195455  -3.1925606016
H   -2.0071003874   0.1932496798   3.7091691313
H   -1.5001374624  -1.4292678486   3.1580458700
H   -2.5679446126  -1.2547059049   4.5579442589
H   -1.3769414447   1.3547394758  -1.6717232004
*