! 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   -2.6041447675   0.7971651511  -1.1285472662
O    4.3940108867  -0.6274450523  -0.3869028698
O   -3.0960155054   0.5081301153  -2.4573403907
O   -3.1067891757   1.9516289051  -0.4062376263
O    1.1340658278   2.5559402079  -0.3185690092
O   -0.4076127740  -1.0627735577  -1.7827108548
O   -2.6711355155   1.0138158630   2.9278599257
O   -0.8276755680   0.9299900903   1.6652085370
N    3.0178220934   1.2001951912  -0.2160303056
N    1.2198204471   0.3205316042  -1.0100678551
N   -0.9546093592   1.0655309944  -1.2106790120
N    2.1694674376  -0.6750738406  -1.0513271887
C   -2.8270451071  -0.6452419240  -0.1201870132
C    3.2154491959  -0.1053365107  -0.5694714641
C   -2.5989091692  -0.6039368799   1.2567517727
C    1.7176821646   1.5009836510  -0.4862751121
C   -0.0834285107   0.0232155300  -1.3725825671
C    4.5423981421  -2.0373334736  -0.6611696679
C   -3.3625997199  -1.7711103339  -0.7244627041
C    5.9911890466  -2.4035033180  -0.4564659189
C    3.9974669460   2.1031987813   0.3488727713
C   -2.9152654262  -1.7220362922   2.0155962315
C   -3.6607605255  -2.8835308312   0.0474959962
C   -3.4358445491  -2.8587304736   1.4130508632
C   -1.9326398695   0.5395819155   1.9479877040
C    6.9388825097  -1.7289413436  -1.4362850706
C   -2.1009650582   2.0552436356   3.7310370140
H   -0.6236280215   1.9225744471  -0.7614417389
H    4.2277757146  -2.2390026979  -1.6876501170
H    3.8924344666  -2.5944690023   0.0164338925
H   -3.5547746859  -1.7912877338  -1.7870598610
H    6.2836790452  -2.1886473576   0.5743015931
H    6.0510855709  -3.4881028827  -0.5706944146
H    3.5240396841   3.0655885790   0.5156769947
H    4.3622391190   1.7242747005   1.3000668950
H    4.8300858908   2.2392460332  -0.3364607666
H   -2.7404429752  -1.7162544355   3.0829083197
H   -4.0729425941  -3.7641938819  -0.4242824280
H   -3.6665988739  -3.7238799405   2.0187784236
H    6.9415192176  -0.6445184593  -1.3245284669
H    7.9613509978  -2.0735169537  -1.2826413186
H    6.6663440995  -1.9571617204  -2.4682584744
H   -1.8832952916   2.9384594852   3.1324721057
H   -1.1934341142   1.7150337483   4.2272750360
H   -2.8521266455   2.2985780169   4.4753480671
*