! 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    2.0197384786  -1.0046812312  -1.6523510871
O    2.6297704012  -2.2394890680  -2.0843374095
O    2.0873212518   0.1560004432  -2.5095197527
O    0.8517831668   1.9736727585   1.7903340619
O    0.5144121971   1.5212141649  -0.3719004225
O    0.7468371658  -2.9291194514   0.1382465503
O   -2.6208390214   1.7649869280  -2.3186423835
O   -4.7405537962   0.6804345422   1.6628503643
N    3.6771914968  -1.2305531918   0.5469543901
N    0.4084232958  -1.2458985402  -1.3488547522
N    3.9284108878  -0.7198284478   1.7444641563
N   -1.2267529106  -1.8361499377   0.1986830926
N   -1.9406506679  -0.0604511845  -1.1168912298
N   -2.9884534725  -0.5934665406   0.9297156930
C    2.6544719885  -0.5953402416  -0.0527505884
C    2.2170311533   0.3914553694   0.8224592147
C    3.0574291848   0.2485246330   1.9310914400
C    4.4730836001  -2.3616969039   0.1011978284
C    1.1154707440   1.3420553278   0.6602134186
C    0.0215025772  -2.0680218537  -0.3142456054
C   -0.2544551177   2.8954452092   1.7926475305
C   -2.0864991092  -0.7729939940  -0.0158334408
C   -0.3273899532   3.5214029268   3.1603991469
C   -2.7430415429   0.9904434848  -1.2554705602
C   -3.8062207680   0.4371996167   0.7601407963
C   -3.7238363813   1.2976441901  -0.3277167669
C   -1.6096882795   1.4746817792  -3.2822519712
C   -4.8361771741  -0.1631650935   2.8083658638
H    3.0640553073   0.8197242139   2.8450252216
H   -0.2530192490  -0.5056258142  -1.6278794630
H    3.8551430473  -3.2475724083  -0.0078995322
H    5.2164544838  -2.5403498580   0.8695061398
H    4.9781015933  -2.1408199805  -0.8335940166
H   -1.1737029727   2.3521403982   1.5575593704
H   -0.1050738926   3.6535093215   1.0225637142
H    0.5731441697   4.0915717401   3.3886692947
H   -1.1725635594   4.2082740856   3.1896280564
H   -0.4771684771   2.7751841613   3.9404879036
H   -4.3844232331   2.1438560701  -0.4457490144
H   -0.6111364729   1.5622906212  -2.8547930773
H   -1.7393406894   0.4856334502  -3.7207790415
H   -1.7235523284   2.2242206267  -4.0601414969
H   -3.9245147112  -0.1379095627   3.4043025420
H   -5.6578814130   0.2356523914   3.3963893808
H   -5.0599572470  -1.1932990694   2.5335926382
H   -1.4572887369  -2.4175842548   0.9940888197
*