! 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    2.2904438471   1.7091761583  -0.1902951337
O    2.8989993453   0.2214315222  -0.3357673741
O    1.0205292700  -1.6223292767   0.0112875823
O    2.6738567869   2.0998001496   1.1391574574
O    2.6640851654   2.4894900385  -1.3377324090
O   -1.3238509751   0.8301290691   3.6686801577
O   -4.8800976228  -1.0538895201   1.3577361615
O    0.1969598297   1.4230583296  -2.4007528814
N    0.6656158267   1.4877002935  -0.1561588749
N   -1.3960503470   0.7841688708  -0.9411166864
N   -1.3301012084   0.8131675779   1.3820482175
N   -3.1349951068  -0.1392468591   0.1991922341
C    2.5049786178  -0.5418325313  -1.4359016667
C    1.5135574914  -1.5068190000  -1.2310645589
C    3.1025059093  -0.3531261247  -2.6643959073
C    1.1103384134  -2.2666378350  -2.3257114524
C    2.6971068456  -1.1241370251  -3.7438996047
C    1.6975478104  -2.0671716895  -3.5679424077
C    0.1317937721  -2.7053115155   0.2850040392
C   -0.1397628623   1.2450534807  -1.2543987428
C   -1.9671460940   0.4684123725   0.2754575551
C   -0.1133837718  -2.7567449285   1.7706496548
C   -1.9249605701   0.5161180976   2.5349040736
C   -3.7165483351  -0.4293676576   1.3559525362
C   -3.1548239083  -0.1146696194   2.5882158827
C   -0.0405142379   1.4512391098   3.6227058979
C   -5.4574860864  -1.4518840363   0.1151889528
H    3.8850789038   0.3847134843  -2.7776444100
H    0.3380837087  -3.0160854892  -2.2245138032
H    3.1596123173  -0.9846789806  -4.7107580048
H    1.3664164977  -2.6678573327  -4.4043486329
H    0.5762003593  -3.6457192760  -0.0538635651
H   -0.8075079065  -2.5688813855  -0.2597122337
H    0.2329239199   1.2988702530   0.7667336982
H   -1.9663361311   0.5700915262  -1.7490245636
H    0.8105619743  -2.9238819904   2.3237087159
H   -0.5772331082  -1.8441220477   2.1417745362
H   -0.7903290288  -3.5814813357   1.9904764881
H   -3.6372725495  -0.3590238913   3.5229164592
H    0.2376753701   1.6275331130   4.6575702156
H    0.7051070257   0.7974694115   3.1683767502
H   -0.0717987379   2.4052744156   3.0971162876
H   -6.3782387050  -1.9668587995   0.3737536551
H   -5.6912406973  -0.5942285753  -0.5142613047
H   -4.8058785884  -2.1342426836  -0.4292222430
*