! 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    1.8200411110  -0.8892100579   1.5617139623
O    1.8342273899   0.3471746508   2.3109595677
O    2.3340071516  -2.0952004068   2.1694281400
O    1.9036275214   2.5117847659  -1.6357494899
O    0.5696467058   1.5471104750  -0.1148509302
O    0.6666460181  -2.8969823831  -0.2146114919
O   -2.9127730616   1.8351546104   1.8299943325
O   -5.4001623106  -0.1754232599  -1.5329194448
N    3.6478677645  -1.4092942627  -0.4430361922
N    0.2415171034  -1.1150437123   1.1252055328
N    4.1618183746  -0.9088091155  -1.5574185613
N   -1.3791823661  -1.9480337835  -0.3146237343
N   -2.1353620123  -0.0529621609   0.7979317507
N   -3.3899027092  -1.0758065456  -0.9193540400
C    2.6620019590  -0.6271820705   0.0349914504
C    2.5383182652   0.4515301037  -0.8298988058
C    3.5114445229   0.2091329537  -1.8040811151
C    4.1821533717  -2.6660079554   0.0572636955
C    1.5640590135   1.5459025438  -0.7979354441
C   -0.1041904830  -2.0437883719   0.1764836273
C    1.0218888575   3.6447649726  -1.7626016396
C   -2.3394102973  -0.9725621337  -0.1275070188
C    1.1823379674   4.6296295220  -0.6290815982
C   -3.0702660650   0.8834298072   0.9262982048
C   -4.3189734449  -0.1411965266  -0.7724070953
C   -4.2156194520   0.8936585830   0.1494603342
C   -1.7328842683   1.8430587253   2.6333998339
C   -5.5383120856  -1.2167369447  -2.4979780535
H    3.7488844201   0.7971145856  -2.6754753931
H   -0.4261908147  -0.3469870873   1.2948242760
H    4.8832033683  -3.0231318263  -0.6884443152
H    3.3910908372  -3.3976209422   0.1806997159
H    4.7077552623  -2.5209437452   0.9959953209
H   -0.0102783178   3.3035393469  -1.8527742278
H    1.3074766041   4.1003514362  -2.7085399343
H    2.2177508866   4.9551402342  -0.5283715861
H    0.5778166505   5.5108646398  -0.8450677111
H    0.8483573928   4.2244403606   0.3245612256
H   -4.9766329905   1.6527702992   0.2530493087
H   -1.8496113768   2.6796873133   3.3161357948
H   -1.6321571265   0.9258240774   3.2133579373
H   -0.8405080093   2.0006165098   2.0288838980
H   -6.4806825390  -1.0231612372  -3.0024273779
H   -4.7310030928  -1.1993415199  -3.2291271096
H   -5.5794247318  -2.1986606396  -2.0278885691
H   -1.6018325608  -2.6392297932  -1.0191694490
*