! 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   -1.7275968646  -1.7764611366  -0.0211654967
S   -3.5361011987   2.0981641131   0.0502444946
O   -2.3407766059  -2.7513265896   0.8552708086
O   -1.5446381322  -2.1016581107  -1.4192152541
O   -1.2256427874   2.6467849139  -1.4462069326
O   -0.8961685788  -0.7414482182   2.5972449888
O   -0.3098409520   0.6043249459  -1.5352498282
O    3.4161650672  -1.0540661285  -1.9796629967
N   -0.2059076929  -1.4153122933   0.5422213136
N    1.2297121473  -0.2893369567   1.9896665184
N    3.3080974554   0.5690926272   1.6264835575
N    2.2775539695  -0.7361205282  -0.0348717261
N    4.4056991436   0.1831617058  -0.4189715795
C   -2.6498936499  -0.2801148760   0.1625850770
C   -2.3415428491   0.9489161861  -0.3726916276
C   -3.8490483038  -0.2830686885   0.9085517828
C   -4.4334901465   0.9478784697   0.9205820073
C   -0.0222293588  -0.8193412314   1.7613403783
C   -1.1813109429   1.3555579527  -1.1768119565
C    2.3058876419  -0.1527162837   1.1537405194
C    4.3404051118   0.7066078937   0.7981165438
C    3.3503297680  -0.5293339271  -0.7803703768
C    5.5106545634   1.4805415573   1.2827681077
C   -0.1435408454   3.1980243645  -2.2043143720
C    2.3263688715  -1.8493523906  -2.4521221600
H   -4.2618073315  -1.1434886026   1.4107045439
H    0.5557871037  -1.3426166680  -0.1442189448
H   -5.3538409674   1.2266875321   1.4101739952
H    6.1958523119   0.8035024293   1.7982896644
H    6.0543109036   1.9341955590   0.4580388046
H    5.2116735947   2.2473235481   1.9931483145
H   -0.3624054058   4.2561218836  -2.3056163762
H    0.8039726684   3.0721224653  -1.6819924185
H   -0.0819616452   2.7432011195  -3.1918823999
H    2.1587627528  -2.7148656602  -1.8123799373
H    2.6201261432  -2.1889934580  -3.4405856382
H    1.4133313350  -1.2611868485  -2.5339879077
H    1.3284592590   0.1584882220   2.8921758995
*