! 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    1.7760701916  -2.1243675298  -0.6336610848
O    1.5586937000  -1.6768995153  -1.9994318774
O    2.3633373961  -3.4266024535  -0.3953661475
O    1.6786311274   1.3922233529  -3.0592174290
O    3.5808160175   0.7018396321  -2.1224833335
O    0.7628138251  -2.9466627443   2.0743939041
O   -2.4031851673   1.0515711742  -1.5799669459
O   -4.1305582032   1.6300702165   2.6865484365
N    0.2532231927  -2.0402500497   0.0451803938
N   -1.1033594741  -1.6898703179   1.8971691466
N   -1.7656465091  -0.3482840109   0.1153593614
N   -2.6262909623  -0.0467943933   2.2923449324
C    2.7251787104  -0.8792927663   0.2609083021
C    1.9516910259   0.3998536560   0.3582101889
C    1.7222209002   1.2527499577  -0.7311828838
C    1.3401866279   0.6889257026   1.5739265977
C    0.8649893667   2.3410236289  -0.5844465402
C    0.5087198908   1.7891452425   1.7205667520
C    0.2605337210   2.6107674057   0.6337327736
C    2.4322274912   1.0654617105  -2.0268410897
C    0.0315205265  -2.2691377797   1.3825200224
C   -1.8588860897  -0.6434303909   1.4003474976
C   -2.4724103596   0.6952629671  -0.3093141287
C   -3.3383432669   0.9810044529   1.8499391533
C   -3.2947576330   1.4225675379   0.5333961992
C    2.2563457037   1.2795265397  -4.3609243367
C   -1.6251424013   0.2662831377  -2.4800949730
C   -4.2017088312   1.2048942998   4.0461113980
H    3.6714719956  -0.8032367703  -0.2735578664
H    2.9307988977  -1.2959786042   1.2469403676
H    1.5223183186   0.0443278537   2.4250301113
H   -0.4053013199  -1.3858686454  -0.4065953214
H    0.6801743452   3.0028242627  -1.4190617315
H    0.0563504899   1.9974383571   2.6804437229
H   -0.3946727214   3.4654533531   0.7311323593
H   -1.2455578340  -1.8804158746   2.8807243385
H   -3.8732734982   2.2659363351   0.1869359664
H    2.5310416843   0.2486162439  -4.5810609104
H    1.4871447822   1.6020257057  -5.0557174680
H    3.1303180939   1.9204608060  -4.4681517411
H   -1.7257557738   0.7450897773  -3.4498994779
H   -0.5727757555   0.2543983966  -2.2033827516
H   -2.0002462195  -0.7549252196  -2.5458413872
H   -4.9107152279   1.8747693239   4.5243551879
H   -4.5639975985   0.1808877829   4.1303168831
H   -3.2369809811   1.2885672827   4.5454386635
*