! 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    1.7336355298  -2.0751272572  -0.6905264021
O    1.4340360048  -1.7010898151  -2.0627039124
O    2.3861570569  -3.3396137321  -0.4246301188
O    3.2497848668   0.7218439997  -2.3317375272
O    1.3367027922   1.3754182595  -3.2703149497
O    0.8966184348  -2.7884915983   2.1056345631
O   -2.5773098897   0.9222919339  -1.5692159589
O   -3.9708005861   1.7888612179   2.7691806139
N    0.2431099262  -2.0202997383   0.0609951551
N   -1.0121762601  -1.5912959518   1.9695077486
N   -1.8131437172  -0.3683883480   0.1598179136
N   -2.5056149615   0.0785993066   2.3715604892
C    2.6710961591  -0.7542693177   0.0999856217
C    1.8508803613   0.4971302324   0.1960099024
C    1.4822211767   1.2932570907  -0.8996452677
C    1.3348664667   0.8138674913   1.4500399852
C    0.5841646978   2.3423049301  -0.7143952577
C    0.4693227614   1.8814263789   1.6315091377
C    0.0810072834   2.6417497298   0.5409156175
C    1.9924312293   1.1173143117  -2.2885494759
C    0.1052082849  -2.1742483907   1.4211990255
C   -1.8071657496  -0.5773536418   1.4648188075
C   -2.5524027802   0.6473022513  -0.2772645529
C   -3.2503410812   1.0779966515   1.9181216217
C   -3.3117128478   1.4290526641   0.5756823840
C    3.8243646100   0.4875350218  -3.6194295306
C   -1.8718515777   0.0764509697  -2.4738587410
C   -3.9148484379   1.4738421844   4.1584122489
H    3.5872522244  -0.6650584093  -0.4822855158
H    2.9448075251  -1.1208195103   1.0893783095
H    1.6210934783   0.2142188047   2.3054824031
H   -0.4638003356  -1.4161675071  -0.3878001700
H    0.2896823704   2.9467173465  -1.5613754133
H    0.0983544805   2.1098517519   2.6212890831
H   -0.6040963020   3.4689714680   0.6632824337
H   -1.0849092278  -1.7184048175   2.9708850243
H   -3.9145950329   2.2513669127   0.2198788010
H    3.2626670892  -0.2617511747  -4.1756555403
H    3.8796308839   1.4074818352  -4.1998276057
H    4.8284520940   0.1192125299  -3.4332996193
H   -2.2625739904  -0.9411229929  -2.4551410189
H   -2.0327817735   0.5008732753  -3.4607891040
H   -0.8026564502   0.0626928661  -2.2701008911
H   -2.9064353789   1.5826671274   4.5564053968
H   -4.5702259671   2.1894276362   4.6468470703
H   -4.2746450403   0.4652650766   4.3588354519
*