! 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   -1.9999626138   0.6236356462   1.7675657566
O    4.8131396851  -0.1665197192  -0.5269357729
O   -2.7761264675   1.7949335509   1.4071396908
O   -1.9457997617   0.1923558785   3.1469773278
O    1.2181455076   2.6132794035  -0.1546121669
O    0.4081330319  -1.0648316913   1.6997862637
O   -3.8895760400   1.2288135652  -1.7179534476
O   -1.6702705918   1.2933003254  -1.4357725965
N    3.2105630856   1.4756559436  -0.5321563919
N    1.6799462857   0.4372338545   0.5698324375
N   -0.4511759187   0.9914456756   1.2587212351
N    2.7344187652  -0.4422279015   0.4802123094
C   -2.5196307647  -0.7391209751   0.7650377474
C    3.6161502066   0.2183827422  -0.1803961653
C   -2.9141036630  -0.5347691636  -0.5584015656
C    1.9448463215   1.6417899233  -0.0566271452
C    0.5246277862   0.0345461442   1.2202304200
C    5.2084214511  -1.5156570891  -0.1944817454
C   -2.6238908376  -1.9849641571   1.3623637541
C    4.6521473370  -2.5325618246  -1.1684737638
C    3.9796150173   2.4626348708  -1.2600074109
C   -3.4149675198  -1.6115511097  -1.2754208787
C   -3.1106442206  -3.0538314674   0.6253204417
C   -3.5035289361  -2.8668142821  -0.6888883890
C   -2.7427983849   0.7701126750  -1.2657467718
C    5.1217073850  -3.9313172591  -0.7955750305
C   -3.8601777261   2.4520505759  -2.4650812569
H   -0.3311377872   1.8629128801   0.7383092870
H    4.9143358170  -1.7369558470   0.8333319187
H    6.2957703506  -1.4935486076  -0.2367535589
H   -2.3383064570  -2.1318728127   2.3933837747
H    3.5610897338  -2.5020644291  -1.1685963307
H    4.9832949810  -2.2851433121  -2.1792095339
H    3.3774382365   3.3594283786  -1.3655431341
H    4.8868289552   2.7142957319  -0.7167353581
H    4.2340680811   2.0942297073  -2.2503048239
H   -3.7252383951  -1.4789619346  -2.3029747761
H   -3.1867897293  -4.0280417119   1.0869634284
H   -3.8864948100  -3.6978293185  -1.2646495001
H    6.2102015649  -4.0051287508  -0.8024245609
H    4.7748554030  -4.2172474726   0.1984912480
H    4.7380225338  -4.6671225695  -1.5013563157
H   -3.2651692683   2.3463300188  -3.3709592166
H   -3.4689356169   3.2702482579  -1.8619691932
H   -4.8916772478   2.6598180853  -2.7305554582
*