! 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   -2.7322709764  -0.0310371545   1.1455158384
O   -2.4696443885   0.3865113919  -2.5850124697
N   -2.1391792881  -0.2781991040  -0.4222757210
C    2.0544393782   1.1268060039   0.4184166943
C    0.7537594322   0.3341084809   0.5350601568
C    3.2950448143   0.3249729718   0.0295758122
C    0.3358394047  -0.3481207739  -0.7610444378
C    3.6483264578  -0.7886519045   1.0095004189
C   -0.9747752889  -1.1162440389  -0.6676123547
C    4.9558594943  -1.5087996874   0.6854422198
C    6.1984450172  -0.6403442466   0.8302225918
C   -2.7845681877   0.4341058019  -1.3972953469
C   -3.8555008614   1.2019417906  -0.7852090113
C   -3.9249917117   1.0396099867   0.5461682443
H    2.2438298927   1.6229572072   1.3750688749
H    1.9099264249   1.9280293025  -0.3127427571
H   -0.0282353492   1.0275273212   0.8560927511
H    0.8339783647  -0.4136607573   1.3303447869
H    4.1308103523   1.0255943973  -0.0469830260
H    3.1736399671  -0.1005951522  -0.9717865148
H    1.0952729369  -1.0731781664  -1.0653385590
H    0.2706626708   0.3855836651  -1.5691409552
H    2.8412784486  -1.5268974382   1.0291162871
H    3.7058141873  -0.3760258065   2.0231560542
H   -0.9236813340  -1.8641889767   0.1249546183
H   -1.1590267135  -1.6610732879  -1.5933641918
H    5.0537585959  -2.3741865741   1.3461000297
H    4.9063503188  -1.9101566682  -0.3313943243
H    6.2776658430  -0.2314801211   1.8395218611
H    7.1044989323  -1.2169437042   0.6390581724
H    6.2005433945   0.1994861678   0.1345037863
H   -4.5147963617   1.8338024636  -1.3600224846
H   -4.6242883242   1.4951167207   1.2314845085
*