! 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    2.5445127101  -0.8994650611   1.6077451587
O    3.3745096023  -2.0861870979   1.6231748652
O    2.4792110093  -0.0661673627   2.7960869269
O    0.3744199710  -0.8108150881  -2.8993623841
O    2.5729622152  -0.4822847790  -2.7257410266
O    1.2955094491  -2.6603554576  -0.4661302032
O   -4.5363050905   0.6028437488  -1.0829211824
O   -1.9811704785   1.6652953274   2.6415796001
N    0.9476479341  -1.3133092635   1.3371366795
N   -0.7699126526  -1.8009572679  -0.1492074849
N   -2.6655894450  -0.6229249817  -0.6072291033
N   -1.3756432071  -0.0817478109   1.2928384104
C    3.0057342009   0.1138334319   0.1796108573
C    1.8838690154   1.0216314428  -0.2267378139
C    1.0837588059   0.7887952426  -1.3566283188
C    1.5600779710   2.0853599430   0.6110295383
C   -0.0362251056   1.5878512594  -1.5868453839
C    0.4573805709   2.8872548541   0.3631623729
C   -0.3520426914   2.6301361454  -0.7318540794
C    1.4409347516  -0.2332684301  -2.3809521929
C    0.5505083206  -1.9676798245   0.1960125671
C   -1.6349715286  -0.7791904838   0.2006042331
C   -3.4901975665   0.3711723200  -0.3075646207
C   -2.2050259376   0.9183729985   1.5741153848
C   -3.3102713576   1.2023262266   0.7914902066
C    0.5859477722  -1.8171539467  -3.8920729788
C   -4.7277056241  -0.1979762429  -2.2467903831
C   -0.8592277820   1.3766146388   3.4725534589
H    3.3300833801  -0.5728752361  -0.5955256645
H    3.8818650827   0.6712014278   0.5190105885
H    2.1809124186   2.2920208432   1.4726501580
H    0.2453490372  -0.6745515330   1.7444782125
H   -0.6530437808   1.4151270194  -2.4573935194
H    0.2313422745   3.7085094759   1.0296783354
H   -1.2184735025   3.2456789200  -0.9299708801
H   -1.0266029388  -2.2840225995  -1.0000095493
H   -3.9863980081   2.0128295191   1.0200096147
H   -0.4009485304  -2.1849573816  -4.1555272590
H    1.0671490958  -1.4065931145  -4.7788520520
H    1.1836553502  -2.6383481586  -3.4986638028
H   -5.6250199188   0.1880187215  -2.7221683613
H   -3.8902015604  -0.1094953385  -2.9382061239
H   -4.8792015661  -1.2470885900  -1.9957087234
H   -0.9092692839   2.0892294471   4.2908293490
H   -0.9045653663   0.3663552274   3.8791283797
H    0.0823909781   1.5182095045   2.9429060480
*