! 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    2.7869299568   1.1515802897  -0.5316856223
O    2.6362020762   0.3845362889   0.8877809220
O    1.1591249042  -1.7979516515   0.8903219020
O    2.6277164017   2.5671816791  -0.3207830560
O    3.9912546783   0.6120899532  -1.0906772187
O   -2.2440366053   2.6644323433  -0.0494243423
O   -4.2786044277  -1.5026917979  -0.2012235466
O    2.1302336843  -1.3422595281  -2.1751464190
N    1.4498840890   0.6920174365  -1.3713929832
N   -0.0787405895  -0.9698145722  -1.8991979753
N   -1.1486281957   0.8863359242  -0.9896911911
N   -2.1869992432  -1.2303444090  -1.0795202367
C    1.3948838967   0.4343816502   1.5237197110
C    0.6287033777  -0.7375161481   1.5155934700
C    0.9566722622   1.5854819228   2.1472207712
C   -0.6153124123  -0.7127007910   2.1390122684
C   -0.2908100652   1.5986848087   2.7573849366
C   -1.0683046006   0.4528504044   2.7435017442
C    0.4425251306  -3.0328622579   0.9079530130
C    1.2414329479  -0.6029305789  -1.8282314757
C   -1.1838499050  -0.4016662577  -1.2856799732
C    1.2603318869  -4.0647751875   0.1752410208
C   -2.2208396520   1.3864498494  -0.3794084391
C   -3.2488777431  -0.7184294602  -0.4704569435
C   -3.3313770989   0.6132174364  -0.0871311952
C   -1.1359896028   3.4948145438  -0.3854291391
C   -4.1886516636  -2.8909102278  -0.5155327294
H    1.5844885528   2.4657211681   2.1672241803
H   -1.2434192653  -1.5922446321   2.1598197310
H   -0.6429047477   2.4990677339   3.2402137631
H   -2.0425114322   0.4522706989   3.2129134799
H   -0.5337515441  -2.9097399166   0.4289267112
H    0.2683759830  -3.3450365093   1.9418579094
H    0.5872089262   1.2314592338  -1.1735380691
H   -0.2192221559  -1.9208583604  -2.2154172526
H    2.2227982313  -4.2323278875   0.6583667643
H    0.7175740549  -5.0094975944   0.1761842387
H    1.4362192308  -3.7824292502  -0.8625192423
H   -4.1994880715   1.0188963826   0.4110420082
H   -1.4020397233   4.4914926136  -0.0453426926
H   -0.2256288675   3.1831702425   0.1268387299
H   -0.9630952674   3.5207311282  -1.4611367164
H   -3.3493838530  -3.3648265946  -0.0064966870
H   -5.1155757784  -3.3320608220  -0.1606829008
H   -4.0993041320  -3.0573398624  -1.5882637286
*