! 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   -0.5825250860  -2.0564506963   1.5327279650
O   -4.0429786529  -1.3434481409  -0.2494060255
O    0.5127865942  -3.0013979377   1.5094796129
O   -1.3699306320  -1.9048923594   2.7350975202
O   -1.7572305038   0.6003107451   0.9535147730
O    3.8117559317   4.4680835650   0.5003996065
O    4.4744687893  -0.0919526545   1.0541271154
N   -1.6622161407  -2.3829206069   0.3431678394
N    0.1480036320  -0.6286147566   1.1104307502
N    0.2244366523   1.6604649137   0.7372148613
N    2.0081490805   3.0670004958   0.6120285490
N    2.3558589936   0.7499968972   0.8900426448
C   -4.0970390842   0.3541189682  -1.8705498664
C   -4.7424012149   1.3681711795  -0.9491704519
C   -5.5978736210   0.5393563093  -1.8195263276
C   -3.5181736670  -0.8430736013  -1.2374368685
C   -2.2764626117  -1.4244878839  -1.8090162265
C   -1.3791738651  -2.1677886213  -1.0170768053
C   -1.9966076439  -1.2710833134  -3.1674495545
C   -0.2260182399  -2.6937356092  -1.5871009616
C   -0.8565401462  -1.8103601743  -3.7349952088
C    0.0341615283  -2.5089822509  -2.9349242109
C   -0.5455943101   0.5409252419   0.9405246593
C    1.5939058238   1.8212346668   0.7485980936
C    3.3217557045   3.2468756802   0.6273192667
C    3.6704036405   0.9469161120   0.9073377492
C    4.2299218867   2.2051630165   0.7764746081
C    2.9135547004   5.5659046505   0.3524361842
C    3.9053094037  -1.3915079863   1.1999983815
H   -3.5874419238   0.7607750917  -2.7310839685
H   -4.7171185452   1.1531710682   0.1105189164
H   -4.5845444352   2.4056839112  -1.2095813915
H   -6.0487287639   0.9925437151  -2.6918077001
H   -6.1760157992  -0.2564410092  -1.3685883200
H   -2.6902522251  -0.7360573054  -3.8010860404
H    0.4628421048  -3.2768085815  -0.9935793411
H   -2.6193304505  -2.1307412793   0.5988685049
H   -0.6679727451  -1.6885785754  -4.7922507546
H    0.9310262045  -2.9365743307  -3.3619100408
H   -0.3075335950   2.5115856718   0.6124396899
H    5.2975575601   2.3664250040   0.7921143359
H    2.2610493615   5.6721164065   1.2181618513
H    2.3078269088   5.4722196167  -0.5478691257
H    3.5423081335   6.4477953853   0.2694712269
H    4.7466445079  -2.0698888041   1.3078171105
H    3.3309929549  -1.6811473079   0.3197322957
H    3.2828311081  -1.4603666781   2.0923720674
H    1.1777603352  -0.5761696889   1.0906168726
*