! 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   -1.5731753488  -1.4514344361   0.3318799438
O   -0.2997392358  -1.0118391625  -0.6115742265
O   -1.3569728914  -0.9546382139   1.6675760155
O   -1.6158784204  -2.8702421969   0.0766032926
N    1.9001669734   2.3482981009  -0.2083938972
N   -0.1545323878   1.1956819031  -0.0117394516
N   -2.9154295250  -0.7924797581  -0.2987836619
N    0.0749375450   3.3853720821   0.6809981605
C    2.5038419052  -1.2738005504  -1.0762467654
C    3.3204092091  -1.8626400042   0.0820647074
C    1.8106136523   0.0093897181  -0.7136435364
C    2.4887903761  -2.3536339781   1.2629945079
C    2.4861257583   1.2373051497  -0.6279555833
C    0.4602805313   0.1104769968  -0.4108634261
C    1.7383023845  -3.6464627871   0.9800974296
C    0.6099769782   2.2792945826   0.1364528599
C    3.9269877332   1.3536979166  -1.0069829756
C   -1.3224213805   3.5643973971   0.9975053274
C   -3.2296734566  -1.1459505923  -1.6816202046
C   -3.3059941269   0.5635266933   0.0700336993
C   -2.1492388193   4.0966207510  -0.1604307498
H    3.1734732533  -1.0993114768  -1.9215897014
H    1.7824485318  -2.0110587677  -1.4292026730
H    4.0376460019  -1.1163359620   0.4321422320
H    3.9192628525  -2.6928074810  -0.3046117168
H    3.1527754066  -2.5114722983   2.1166000155
H    1.7886886363  -1.5734743731   1.5773074561
H    1.0827383267  -3.5633990619   0.1139149880
H    2.4353391944  -4.4637377102   0.7855129325
H    1.1178004316  -3.9387650609   1.8279619436
H    4.5691546903   0.9014668798  -0.2493354890
H    4.2118500954   2.3989008060  -1.0999162467
H    4.1425053809   0.8498746923  -1.9489637365
H    0.6579845594   4.2060879141   0.6615733319
H   -1.7230276185   2.6160962487   1.3494157403
H   -1.3815190761   4.2552103430   1.8385073808
H   -4.2933184294  -0.9763698555  -1.8324637353
H   -3.0345015540  -2.1957482116  -1.8781676973
H   -2.6758631855  -0.5354196274  -2.3971193791
H   -3.1165193963   0.7526627040   1.1209317190
H   -2.8002071332   1.3147319579  -0.5336496763
H   -4.3787916151   0.6418645996  -0.0945903857
H   -1.7985212151   5.0812608054  -0.4722396305
H   -3.1950065777   4.1932936282   0.1338934271
H   -2.1019048259   3.4340841692  -1.0252848697
*