! 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    1.8263905911  -1.8793875260   0.7329021015
O    1.7230909026  -1.6177802710   2.1502916494
O    2.3574961035  -3.1451280318   0.2832062751
O    1.4146966975   2.7915581584   0.2820890591
O    0.5381204033   0.9949093785   1.2925520874
O    0.9309388480  -1.8678560618  -2.0448339932
O   -3.0242402024  -0.0823135742   2.4908146589
O   -4.8109097765   1.6559309065  -1.4226741288
N    3.8777967364  -0.7686571984  -0.7400450854
N    0.3014377222  -1.6676329440   0.1270452199
N    4.3642698517   0.3813707664  -1.1863442469
N   -1.1045853142  -0.9981194179  -1.5999093744
N   -2.0711507023  -0.5841459346   0.4719951849
N   -2.9642183232   0.3109124858  -1.5211353194
C    2.7490449148  -0.5818603406  -0.0328615759
C    2.4936333569   0.7838027369  -0.0224576978
C    3.5451131014   1.3232779878  -0.7707778191
C    4.5775712660  -1.9930064596  -1.0923104927
C    1.3786959575   1.5067456208   0.5930225941
C    0.0969687736  -1.5402677363  -1.2262214898
C    0.3583757781   3.6420861129   0.7674121780
C   -2.0874727503  -0.3977434408  -0.8352251680
C   -0.8980983123   3.5173819491  -0.0616667884
C   -3.0058017661   0.0471102582   1.1761175050
C   -3.9017267193   0.9200033811  -0.8071240204
C   -3.9746773861   0.8346241261   0.5780246084
C   -2.0320390354  -0.8872214511   3.1256887895
C   -4.7507900250   1.7920532588  -2.8411753924
H    3.7353536540   2.3559564383  -1.0135489508
H   -0.4225875833  -1.2780300782   0.7493028962
H    5.4617270514  -1.6968173320  -1.6448106861
H    3.9576040583  -2.6220817509  -1.7235146972
H    4.8835386919  -2.5387477152  -0.2056606929
H    0.7681257905   4.6469797825   0.6921284791
H    0.1651308670   3.4356815876   1.8202955281
H   -1.3675070402   2.5395553412   0.0418312138
H   -1.6177583581   4.2630599564   0.2766945538
H   -0.6998431557   3.7007037586  -1.1174199751
H   -4.7360450061   1.3452241013   1.1488777414
H   -1.0325634551  -0.4757775123   2.9857362172
H   -2.2727923811  -0.8676403722   4.1846480965
H   -2.0623329397  -1.9186479886   2.7751428045
H   -4.8746256554   0.8336838519  -3.3440547571
H   -5.5782756299   2.4438196853  -3.1064491048
H   -3.8165623448   2.2511332175  -3.1628001621
H   -1.2074712394  -0.8778383006  -2.5994089645
*