! 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   -2.2489733126  -0.3991220949  -0.1239142633
O   -0.6340154231  -0.7174145396  -0.0701758932
O   -2.5391019906   0.2429233353  -1.3801080512
O   -2.6179161551   0.2126784620   1.1272952249
N    2.0743733607   2.2445226885   0.3613777517
N   -0.1382203840   1.5131764870  -0.0415796814
N   -2.8222176908  -1.9178438303  -0.1637564601
N    0.3916790074   3.7452116574  -0.0390678744
C    2.0254573670  -1.5356350615   0.4003676167
C    2.3194948330  -2.1210943480  -0.9835776475
C    1.5928086315  -0.1012683265   0.3326113217
C    2.7716409750  -3.5768087990  -0.9495877993
C    2.4700181539   0.9816001574   0.4636881954
C    0.2844945830   0.2823626422   0.0756165143
C    4.1252743359  -3.7851130994  -0.2855292126
C    0.7819320760   2.4672877048   0.1067624225
C    3.9216646936   0.7545849227   0.7396597193
C   -0.9897825947   4.1542950213  -0.1688766847
C   -2.6962827907  -2.7152227699   1.0537140977
C   -2.6096233114  -2.6824794880  -1.3903679303
C   -1.7888140048   4.0836384128   1.1215392605
H    1.2579417531  -2.1406962759   0.8897196285
H    2.9094974633  -1.6151349826   1.0348296710
H    3.0843950333  -1.5144243130  -1.4795338865
H    1.4203613133  -2.0376059589  -1.5999564773
H    2.0138633731  -4.1804503832  -0.4405030531
H    2.8171467198  -3.9519115487  -1.9750746201
H    4.8979843522  -3.1868408281  -0.7729686206
H    4.1149852167  -3.5112181767   0.7702180924
H    4.4354887590  -4.8291941233  -0.3424388299
H    4.3750103059   0.1086498171  -0.0135811612
H    4.0677654821   0.2686419724   1.7058403544
H    4.4615718544   1.6981271300   0.7503593347
H    1.0735769597   4.4448199405   0.2028776384
H   -0.9801966654   5.1764824225  -0.5443638606
H   -1.4698144631   3.5457937156  -0.9347424123
H   -2.9250719505  -2.1269652608   1.9366178930
H   -1.7029861033  -3.1560390105   1.1604423157
H   -3.4265211405  -3.5194043424   0.9977401410
H   -3.3402353429  -3.4880573216  -1.4079914453
H   -2.7762318734  -2.0708387505  -2.2712543826
H   -1.6105740913  -3.1205516673  -1.4383006898
H   -1.8265300367   3.0657305865   1.5080400638
H   -2.8146139491   4.4082511961   0.9421451115
H   -1.3639453086   4.7309591992   1.8893650570
*