! 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    1.8815568700  -0.3199476287  -1.5079435759
O    1.9051642079   1.1289896910  -1.5968926539
O    2.2761982348  -1.1126506668  -2.6532190412
O    2.8361949578   2.3256285716   1.2683194733
O    0.9161770429   1.1770109579   1.3052416806
O   -2.8156649643   2.3226781049  -0.3412169095
O    0.5956044080  -2.9207860223  -0.9428769874
N    0.3103907516  -0.6729675972  -1.1067047822
N   -1.4276938449  -2.0584339216  -0.4361694910
N   -3.5273856839  -1.5354021846   0.2551442290
N   -2.0598311003   0.1755965768  -0.4219373567
N   -4.2254712780   0.7345519132   0.3030473577
N   -5.6293339849  -0.9271966506   0.9594616735
C    2.8593655373  -0.8161523941  -0.1163883508
C    2.9619705961   0.0134347217   1.0010204299
C    3.5937287887  -1.9875316518  -0.2102774349
C    3.8219437925  -0.3515557373   2.0263202502
C    4.4306790733  -2.3503591508   0.8344086740
C    4.5461545273  -1.5331312304   1.9463224781
C    2.1140148971   1.2288714996   1.1874490711
C   -0.1165559181  -1.9441172530  -0.8412944296
C   -2.3749737001  -1.0936337981  -0.1927427591
C   -4.4356884865  -0.5785287029   0.4959832214
C   -3.0333902378   1.0389180977  -0.1496464521
C   -1.5268953760   2.7574312244  -0.8088586423
C    2.1357768979   3.5562307530   1.4861558033
C   -1.5568386291   4.2603376773  -0.9074178087
C   -6.0727999843  -2.2672400860   1.2552124581
H    3.5288690573  -2.6130623850  -1.0881873749
H   -0.3450685957   0.1001244529  -0.9067220891
H    3.9180300939   0.2784174652   2.9004014914
H    4.9975949103  -3.2681349422   0.7689061694
H    5.2048737448  -1.8100669416   2.7575909742
H   -0.7590465039   2.4340873905  -0.1054143925
H   -1.3179401640   2.3099833329  -1.7823941640
H   -6.2760014209  -0.1733598811   1.1290410642
H    2.8981822872   4.3277268212   1.5227425932
H    1.4495221290   3.7672057033   0.6654873097
H    1.5875691381   3.5405779445   2.4270627565
H   -1.7395729012   4.7247946444   0.0614248881
H   -0.5887210245   4.6080366846  -1.2677502475
H   -2.3142870725   4.6048602640  -1.6110557134
H   -5.2804511963  -2.9794364696   1.0562990242
H   -6.9349182647  -2.5308983677   0.6437691444
H   -6.3576494800  -2.3524342618   2.3030835143
H   -1.7212009828  -3.0069136810  -0.2405189345
*