! 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    0.0808761914  -2.8253355397  -0.0518650164
O   -0.5131276833  -3.3223943087  -1.2946312433
O   -1.2423468276  -1.9821811737   0.5815324444
O   -2.8668889887   1.2752667553   0.6062948331
O    2.7794371664  -2.0447813709   0.7930929201
O   -0.4614457720   1.8685620775  -2.9051448804
O    3.4856648369   4.1228590166  -1.9647392900
N   -4.0368330984  -0.6561065703   0.7942606229
N    0.9706262449  -1.4677918173  -0.4585295167
N   -0.0789870661  -1.6917772769   2.5345809926
N    2.7713072717  -0.0265416547  -0.2164528415
N    1.1189833281   0.9076710821  -1.5608138423
N    3.1287536174   2.0455906819  -1.0799958568
C   -1.0786899564  -1.3357107219   1.7649947329
C   -1.9898255522  -0.3264021001   2.0676448747
C   -3.0126381749   0.1529812165   1.0857235963
C   -1.8013350987   0.3389427609   3.2678881866
C   -0.7615849515  -0.0375191974   4.1068504649
C    0.0766280090  -1.0534533842   3.6924950590
C   -4.2543184512  -1.9555700181   1.3938372005
C   -4.9869563137  -0.3034202721  -0.2409203199
C    2.2027272533  -1.2406380028   0.0893398044
C    2.3063595788   1.0171420584  -0.9891733494
C    0.7172220348   1.9309792437  -2.3082470655
C    2.7134117757   3.0584244619  -1.8277811123
C    1.4901285778   3.0640280008  -2.4880410775
C   -1.2843456326   0.7234958373  -2.6948309248
C    4.7431506304   4.1585538629  -1.2919655671
H   -2.4666699358   1.1444594869   3.5495645156
H    0.5748366167  -0.7284669685  -1.0603665325
H    0.9095455519  -1.3708207754   4.3064499815
H   -4.0260540815  -2.7604483000   0.6943877689
H   -3.6611209123  -2.0907515297   2.2931597592
H   -5.3020013090  -2.0446817643   1.6809109033
H   -4.7263840372   0.6430267823  -0.7016671655
H   -5.9920808088  -0.2242992561   0.1746790275
H   -4.9974036574  -1.0745071704  -1.0128249272
H    3.6898269360   0.1131911486   0.1833899275
H    1.1638503423   3.8954586356  -3.0951216836
H   -1.5665188744   0.6220253526  -1.6461997795
H   -0.8058277807  -0.1918869638  -3.0441309772
H   -2.1814702132   0.8938622606  -3.2832417353
H    5.1864083253   5.1150937702  -1.5538023011
H    5.4008911975   3.3560816598  -1.6235946334
H    4.6224055711   4.1037241128  -0.2106705467
H   -0.5991887113   0.4562876257   5.0534511700
*