! 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   -2.2621272250   0.2079490926   1.1806957315
O   -1.1246127131   0.6897746856  -2.3723411572
N   -1.8314721487  -0.2245113933  -0.3985106659
C    1.9272534175  -2.1856631829   0.5563646410
C    0.4012546362  -2.1578706687   0.5843172973
C    2.5836328719  -0.9121731185   0.0208897651
C   -0.2320900179  -2.0777569719  -0.8012765864
C    2.2058508567   0.3516440577   0.7859963826
C   -1.6830951922  -1.6182993165  -0.7968365456
C    2.9094861581   1.6136744389   0.2946013822
C    4.4237667281   1.5892722236   0.4489233425
C   -1.4790652961   0.8281412668  -1.2030360183
C   -1.6102225912   2.0614412391  -0.4473223600
C   -2.0131567025   1.8621317053   0.8182714862
H    2.2644333818  -3.0380448360  -0.0417254873
H    2.2922875051  -2.3672682268   1.5716768607
H    0.0776467519  -1.3176225482   1.2034340380
H    0.0314588513  -3.0522013387   1.0930454866
H    2.3428628242  -0.7749826879  -1.0382776286
H    3.6666355824  -1.0552350846   0.0579648098
H   -0.1958129069  -3.0609702071  -1.2774580418
H    0.3357399872  -1.4102759907  -1.4524166357
H    2.4185402829   0.2090778197   1.8515284166
H    1.1265106399   0.5179894265   0.7137438433
H   -2.2882084674  -2.2310896082  -0.1271033087
H   -2.1214991649  -1.7251775926  -1.7890991669
H    2.6513212133   1.7855963225  -0.7549356543
H    2.5112773752   2.4701275437   0.8452819607
H    4.8893879669   0.8188731654  -0.1668168180
H    4.8641775432   2.5432108461   0.1553875380
H    4.7131481165   1.4007526333   1.4850663485
H   -1.3987075617   3.0277999710  -0.8789316458
H   -2.1911619119   2.6047231514   1.5821037076
*