! 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    0.5048785070  -2.6815680630  -1.1704634219
O   -0.7008479349  -3.1295716392  -1.8453748964
O    1.3834925278  -3.6543257531  -0.5544612548
O    0.5837046109   2.1394749177  -0.5951537099
O    0.2007002742   0.9796061895  -2.4543503783
O    1.7440225244  -1.6140517408   1.4302451446
O   -3.8467581164   0.4389678506  -0.5641963842
O   -2.8229774410   3.1154397746   3.0895176638
N   -0.0337160787  -1.6085593303  -0.0161314114
N    0.0370493234  -0.2040302763   1.8275914066
N   -1.9175408906   0.0961246106   0.6104214142
N   -1.3821732942   1.4567981130   2.4613491086
C    1.4408122108  -1.6631733052  -2.3219284936
C    2.4323724560  -0.8037577632  -1.6041982302
C    2.1494632077   0.4933522753  -1.1428441586
C    3.6639851162  -1.3720979419  -1.3028169992
C    3.1051406435   1.1685875505  -0.3839765796
C    4.6122389925  -0.6855848376  -0.5630979876
C    4.3279133179   0.5865016037  -0.0956196007
C    0.8818032888   1.2010717684  -1.4786255317
C    0.6659618239  -1.1845024324   1.0897428600
C   -1.1396243504   0.4773956038   1.6100220704
C   -3.0494756064   0.7718513688   0.4364256185
C   -2.5177127104   2.1169432594   2.2794014792
C   -3.4191464821   1.8171206286   1.2636022000
C   -0.5027707929   3.0160061926  -0.9023841429
C   -3.4360531296  -0.5965315678  -1.4558150442
C   -1.9112524150   3.4701700222   4.1276710616
H    0.7112176780  -1.1132429719  -2.9079605493
H    1.9373412341  -2.3800692882  -2.9790268689
H    3.8855467942  -2.3697223962  -1.6585137137
H   -0.9567190881  -1.1718042478  -0.1675189983
H    2.9082674574   2.1685282700  -0.0254104183
H    5.5664368470  -1.1473962022  -0.3488704053
H    5.0573137854   1.1326627647   0.4865184360
H    0.5754676206   0.1165842824   2.6216646141
H   -4.3360939057   2.3698335348   1.1224516122
H   -1.4313217470   2.4749065047  -1.0774788814
H   -0.6153306199   3.6649971142  -0.0392008110
H   -0.2755952746   3.6216378890  -1.7801758383
H   -4.2323497934  -0.6858926953  -2.1889396132
H   -2.5112562176  -0.3351287969  -1.9724596000
H   -3.3215106150  -1.5508584235  -0.9419357524
H   -2.3686374265   4.3097492787   4.6431484380
H   -1.7653900453   2.6528013380   4.8327434247
H   -0.9461330672   3.7784418318   3.7272026313
*