! 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   -2.3941256773   0.5995229950  -1.0927886232
O    4.7326238794  -0.3649150102  -0.3562244997
O   -2.6886985828   0.1391354027  -2.4315113002
O   -3.0293733004   1.8011639711  -0.5854158142
O    1.2406327125   2.5546408615  -0.0985639117
O   -0.0858728749  -1.1766936241  -1.4939059784
O   -3.2910684093   1.3236368916   2.7607263870
O   -1.2252049220   1.2896030260   1.9016773122
N    3.2310645406   1.3531686389  -0.1197749546
N    1.4518953547   0.3167727406  -0.7489717678
N   -0.7590939793   0.9316199770  -0.9861405614
N    2.4713214355  -0.6019246781  -0.8478880955
C   -2.6905134834  -0.7271642438   0.0423714152
C    3.5038108321   0.0582580980  -0.4631089214
C   -2.7277806844  -0.4893640413   1.4174326634
C    1.8938125334   1.5463705432  -0.2938339773
C    0.1698468902  -0.0633199930  -1.1104513744
C    5.0009729987  -1.7458317904  -0.6819436613
C   -2.9933538496  -1.9740511038  -0.4802289985
C    5.0979816248  -1.9856143190  -2.1735832000
C    4.1760645774   2.3409651224   0.3558107050
C   -3.0746174330  -1.5338730672   2.2620412236
C   -3.3210727431  -3.0108495957   0.3800062080
C   -3.3610196056  -2.7904140897   1.7460275807
C   -2.3241685034   0.8116824223   2.0303762432
C    5.4279581205  -3.4459016231  -2.4478239521
C   -3.0125078973   2.5458503773   3.4559452026
H   -0.4988023945   1.8181563401  -0.5497668172
H    4.2399049311  -2.3788788827  -0.2211113729
H    5.9521435393  -1.9534834073  -0.1952695177
H   -2.9837065988  -2.1460952339  -1.5461989630
H    4.1582833350  -1.7252837818  -2.6630011380
H    5.8728466765  -1.3420959385  -2.5953201292
H    4.9448912590   2.5223302623  -0.3906285452
H    3.6430109012   3.2685748917   0.5386602247
H    4.6354098623   2.0132727650   1.2847487254
H   -3.1081655244  -1.3754911448   3.3313184599
H   -3.5510076170  -3.9861210987  -0.0248578547
H   -3.6191833006  -3.5958550016   2.4192981144
H    4.6555214010  -4.1099662954  -2.0571155313
H    5.5063409370  -3.6286623490  -3.5187628715
H    6.3765581786  -3.7357552726  -1.9935388151
H   -3.9292149202   2.8049088822   3.9757936244
H   -2.7528790361   3.3425342559   2.7601394010
H   -2.2091178895   2.4129394173   4.1789278444
*