! 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   -1.6253018429   0.5644653709   1.2161720033
O   -2.1122021334   0.3382955255  -2.5128042773
N   -1.8508245069  -0.1771955666  -0.2929386703
C    2.2022121826  -1.9711733307  -0.5368185225
C    0.8009451423  -1.4886686787  -0.9056716104
C    2.6346125128  -1.6678718754   0.8985205434
C   -0.3008188329  -2.1030749762  -0.0538606842
C    2.5127455130  -0.2049169971   1.3170717109
C   -1.6969772385  -1.6183771788  -0.4160068745
C    3.3174127368   0.7663162169   0.4624961749
C    3.2013112771   2.2020315463   0.9515981904
C   -1.9791118553   0.6936679936  -1.3436612944
C   -1.9393232546   2.0539265909  -0.8314023719
C   -1.7499410923   2.1124429468   0.4959569794
H    2.9160920541  -1.5265843041  -1.2352990287
H    2.2643921221  -3.0517692167  -0.6978343027
H    0.6112589521  -1.7254783219  -1.9566773106
H    0.7634281645  -0.3970760167  -0.8346280195
H    3.6739358220  -1.9884174490   1.0198494837
H    2.0552326009  -2.2807712279   1.5949620585
H   -0.1159407074  -1.9192896051   1.0085607966
H   -0.2982970908  -3.1900166597  -0.1724048459
H    2.8380392049  -0.1130802472   2.3582566463
H    1.4601246010   0.0989988925   1.3111073841
H   -2.4450590315  -2.1098683228   0.2081706820
H   -1.9340045567  -1.8639019871  -1.4504127281
H    4.3687844241   0.4620927721   0.4594466634
H    2.9846384015   0.7163365714  -0.5780609490
H    3.5574559999   2.3024948416   1.9785358986
H    3.7835081150   2.8862336666   0.3331151328
H    2.1640162618   2.5423702311   0.9302523687
H   -2.0440434148   2.9151527251  -1.4728120871
H   -1.6806380995   2.9937314056   1.1160949304
*