! 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    1.7181781051   1.7504464766  -0.7738992861
O    2.8522083096   0.6255338128  -0.5760948979
O    1.7389989750  -1.7141803661  -0.0570508493
O    1.9986132097   2.6899086684   0.2775410553
O    1.6774030972   2.1432315290  -2.1553170076
O   -1.5929427149   1.9016403401   3.4916191027
O   -5.3362532793  -0.4292826891   2.0490173941
O   -0.0867623750  -0.1705369940  -2.2455047226
N    0.3031594519   1.0321795719  -0.3430631312
N   -1.6473230317  -0.1855354648  -0.6197967955
N   -1.5892061358   0.8740953909   1.4483409389
N   -3.4854916142  -0.3216429933   0.7111339329
C    2.9950190766  -0.4002082947  -1.5112292253
C    2.4261879657  -1.6389945777  -1.2053156043
C    3.7292470075  -0.1934740145  -2.6586481355
C    2.6128741468  -2.6833478241  -2.1043343602
C    3.9067074507  -1.2434691043  -3.5506165342
C    3.3460456584  -2.4777777011  -3.2671052771
C    1.0800992047  -2.9351938433   0.2685077848
C   -0.4390226858   0.2003232030  -1.1494715854
C   -2.2591119691   0.1440756810   0.5722520167
C    0.3980477460  -2.7546434784   1.6003151165
C   -2.2176391580   1.1754079027   2.5820351705
C   -4.1006822793  -0.0087020056   1.8436903864
C   -3.5088998940   0.7540077159   2.8435903936
C   -0.2578284526   2.3331723857   3.2362658740
C   -5.9852498240  -1.2020778889   1.0414071603
H    4.1681040472   0.7761798160  -2.8523097860
H    2.1923615205  -3.6607385497  -1.9131951355
H    4.4792499408  -1.0923036920  -4.4548469399
H    3.4781857339  -3.3028583714  -3.9540335657
H    1.8055341104  -3.7523446980   0.3225787963
H    0.3521275881  -3.1838794760  -0.5098995460
H   -0.0768672466   1.2283663399   0.5988274533
H   -2.1971236156  -0.7705097922  -1.2354894556
H   -0.1224312312  -3.6746878998   1.8636312114
H    1.1143777005  -2.5361886502   2.3921934713
H   -0.3401285701  -1.9530253563   1.5720707813
H   -4.0218357429   1.0017665674   3.7610316551
H   -0.2081798965   2.9976263014   2.3733999576
H    0.0467841436   2.8853695894   4.1205002190
H    0.4184907127   1.4892468298   3.0988467321
H   -6.0608666732  -0.6574602654   0.1010851985
H   -5.4756383895  -2.1497029488   0.8704345964
H   -6.9839210209  -1.3974047925   1.4216991098
*