! 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   -2.5184148031   0.7176489078  -0.9455189063
O    4.6381790796  -0.3454318294  -0.7114298385
O   -2.8238448473   0.3937015888  -2.3216199843
O   -3.1222768196   1.8839775696  -0.3296475322
O    1.1770289401   2.5044873216   0.1177073927
O   -0.2407445952  -1.0244748347  -1.6536726819
O   -1.6094853403   1.1510455412   2.0629552239
O   -3.6582269018   1.1170099532   2.9586073118
N    3.1596041560   1.3222372424  -0.1610889785
N    1.3483075924   0.3777919549  -0.8407982710
N   -0.8742775075   0.9900333645  -0.8134277210
N    2.3570196371  -0.5185715639  -1.1104264747
C   -2.8563792292  -0.7051343678   0.0551785658
C    3.4091694188   0.0863224877  -0.6889508193
C   -3.0253652656  -0.5919436502   1.4373134731
C    1.8174278499   1.5335221976  -0.2445311685
C    0.0411634439   0.0326787115  -1.1494027918
C    4.8622352658  -1.6664347154  -1.2475821293
C   -3.0732853633  -1.9094605037  -0.5967251513
C    6.3408053799  -1.9589257331  -1.1649718097
C    4.1313068088   2.2400549771   0.3944711789
C   -3.4221671974  -1.7144778884   2.1500652345
C   -3.4393130246  -3.0270548501   0.1373242208
C   -3.6144326538  -2.9287226579   1.5068927519
C   -2.8204018097   0.6617586761   2.2223001184
C    6.6380664080  -3.3497952874  -1.7050942786
C   -1.2955070851   2.3739783973   2.7397921945
H   -0.5752162419   1.8397225916  -0.3318283636
H    4.5111818482  -1.6956514994  -2.2813958705
H    4.2837716839  -2.3878127292  -0.6659348384
H   -2.9705942526  -1.9870672556  -1.6685636591
H    6.8955532330  -1.2119184081  -1.7368071369
H    6.6720179535  -1.8862434487  -0.1267882835
H    3.6154482220   3.1444556277   0.7009931210
H    4.6169908685   1.8027571034   1.2630747478
H    4.8771459202   2.5002779656  -0.3518988875
H   -3.5673919526  -1.6459312373   3.2195747251
H   -3.5995165060  -3.9677446105  -0.3700361994
H   -3.9099048105  -3.7955235243   2.0812205666
H    7.7049776436  -3.5629519469  -1.6536186121
H    6.1204919471  -4.1206544905  -1.1324208493
H    6.3328552641  -3.4490275660  -2.7477533794
H   -1.3632784451   2.2536562226   3.8198574628
H   -1.9521225478   3.1811056107   2.4183619943
H   -0.2719059567   2.6092169590   2.4678277483
*