! 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    2.0179612300  -1.0051121729  -1.6527858052
O    2.6207726603  -2.2450551926  -2.0818569802
O    2.0825383465   0.1506472877  -2.5172095333
O    0.8371144149   1.9414817973   1.8070377249
O    0.5224047259   1.5285411745  -0.3668834696
O    0.7519151398  -2.9111649970   0.1665672846
O   -2.6239517806   1.7514264167  -2.3377403245
O   -4.7499528004   0.6993376262   1.6503105327
N    3.7001949802  -1.2145818858   0.5279447293
N    0.4093301907  -1.2413690575  -1.3356143353
N    3.9561905947  -0.7043041189   1.7247062043
N   -1.2232369458  -1.8192434626   0.2190114785
N   -1.9395290904  -0.0579538266  -1.1146068926
N   -2.9915118405  -0.5755211523   0.9338156587
C    2.6661254385  -0.5880517622  -0.0614299129
C    2.2261311486   0.3923833777   0.8196857453
C    3.0779048286   0.2556250292   1.9205441895
C    4.5036846203  -2.3373852822   0.0727821143
C    1.1163594032   1.3357701083   0.6670846599
C    0.0247726851  -2.0551265053  -0.2927607273
C   -0.2744830507   2.8575756755   1.8187377206
C   -2.0860313810  -0.7607411873  -0.0071932503
C   -0.3884643451   3.4246952923   3.2089754888
C   -2.7471146862   0.9871725005  -1.2670384641
C   -3.8130015290   0.4504805887   0.7519746105
C   -3.7318828773   1.2995643264  -0.3451732008
C   -1.6057482814   1.4567453194  -3.2926912817
C   -4.8422330010  -0.1313724678   2.8063201007
H    3.0869564066   0.8247435352   2.8357132196
H   -0.2541439890  -0.5056303717  -1.6210397098
H    5.2630737006  -2.5016978863   0.8284583818
H    4.9884884577  -2.1138546714  -0.8719836901
H    3.8957217300  -3.2318641312  -0.0208809891
H   -1.1844829345   2.3215850026   1.5368630154
H   -0.1079624631   3.6474852728   1.0850039773
H   -1.2368020273   4.1075855959   3.2418094829
H   -0.5594466682   2.6455668648   3.9514463918
H    0.5025558503   3.9865352444   3.4880107631
H   -4.3952936953   2.1419367767  -0.4739157631
H   -0.6099920295   1.5549448163  -2.8608540706
H   -1.7270761445   0.4621216160  -3.7207976853
H   -1.7198325778   2.1970146393  -4.0793768323
H   -5.0610305521  -1.1656457944   2.5434828577
H   -3.9307140213  -0.0945118827   3.4018013855
H   -5.6658942223   0.2710592970   3.3889653160
H   -1.4507050217  -2.3923745005   1.0218756840
*