! 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   -2.0094490005  -0.0420901347   1.6996510223
O    4.6356008815  -0.3135248784  -1.1769489662
O   -2.6686317933   1.2279475480   1.9342332649
O   -1.8861266440  -0.9945835563   2.7804153516
O    1.2882625790   2.3042575669   0.4681891210
O    0.2197125373  -1.7417204522   0.7497994418
O   -2.0884040564   1.8211481127  -0.8613667591
O   -4.3114649014   2.0563087952  -0.9446206690
N    3.1795843474   1.2865804076  -0.4218472432
N    1.5872862274  -0.0041328151   0.2345649476
N   -0.4771459830   0.3793033001   1.1826551826
N    2.5679713657  -0.8410409581  -0.2464364840
C   -2.7781607528  -0.8495987727   0.3223279546
C    3.4896950471  -0.0300437078  -0.6254730164
C   -3.3764611840  -0.1134998595  -0.7032880712
C    1.9387648183   1.3290159169   0.1352110662
C    0.4150750505  -0.5532211774   0.7330094625
C    4.9752663006  -1.7048980845  -1.3702737515
C   -2.8713832568  -2.2324788358   0.3602679857
C    5.4169704026  -2.3828785611  -0.0914793038
C    4.0022535302   2.4322447838  -0.7462564306
C   -4.0763788690  -0.7966926626  -1.6875558291
C   -3.5471967413  -2.8989906700  -0.6500981198
C   -4.1488327747  -2.1822676057  -1.6701091328
C   -3.3258794662   1.3739183856  -0.8254230520
C    6.5720091263  -1.6815110882   0.6056502623
C   -1.8989749693   3.2385177445  -0.9407485698
H   -0.2722348855   1.3749140713   1.0762522902
H    5.7892721926  -1.6749742147  -2.0921985867
H    4.1315025770  -2.2219743178  -1.8301293290
H   -2.4334364727  -2.7957426810   1.1705703473
H    4.5735035588  -2.4988222354   0.5911951795
H    5.7155555504  -3.3941188401  -0.3790828923
H    4.9500327059   2.3830319108  -0.2164652967
H    4.1817961176   2.4834521632  -1.8169987746
H    3.4785540555   3.3311499022  -0.4368904927
H   -4.5554264771  -0.2447487708  -2.4848315127
H   -3.6106704640  -3.9775874992  -0.6259050438
H   -4.6850430428  -2.6979270948  -2.4544930007
H    7.4233501133  -1.5504328884  -0.0648364333
H    6.2882347145  -0.6971447820   0.9797612002
H    6.9141917143  -2.2643291011   1.4607312221
H   -2.3351207245   3.6436653039  -1.8523378497
H   -0.8252666048   3.3938011259  -0.9560218285
H   -2.3268718538   3.7409166893  -0.0740391188
*