! 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    1.4482994227  -2.4265907478  -0.0670247442
O    1.7068032554  -3.3290502430  -1.1700636070
O    0.9135414371  -2.9672653056   1.1666336782
O    1.0789025311  -0.1986167226   2.3129227394
O    1.3435802004   1.5346735380   0.9244222354
O   -4.0721417809   3.1161056682  -1.0348891951
O    1.5493072435  -0.4773004897  -2.2790349190
N    0.3521064505  -1.2615347898  -0.5154991043
N   -0.4375528330   0.4921561652  -1.8142190247
N   -1.9603225271  -0.1085887908  -0.1698739908
N   -2.2406533275   1.8335102136  -1.4702323120
N   -3.8257863839   1.2965479338   0.1987799286
N   -3.5205249347  -0.6099371014   1.4230621991
C    2.9277248147  -1.4922295628   0.2339106574
C    2.9098065277  -0.2460787688   0.8610444131
C    4.1164361473  -2.0507666629  -0.2103203946
C    4.1080718763   0.4388198777   1.0121963353
C    5.3086820923  -1.3713868555  -0.0120671821
C    5.3033384139  -0.1266236642   0.5936013280
C    1.6833689675   0.4572300292   1.3460613185
C    0.5552366973  -0.4313212829  -1.5873406577
C   -1.5894671701   0.7400028514  -1.1089341426
C   -3.0989547481   0.2100708459   0.4690035181
C   -3.3475739401   2.0514626253  -0.7702964620
C   -3.6538397476   4.0270213997  -2.0659640799
C   -0.0491320418   0.4343915729   2.9289267754
C   -4.6744703057   5.1334753100  -2.1317163499
C   -2.8780882287  -1.8574063841   1.7608623289
H    4.1267936401  -3.0042000138  -0.7187772093
H   -0.5575523142  -1.1987674367  -0.0274036604
H    4.1109449986   1.4165478591   1.4749618398
H    6.2352401466  -1.8123797844  -0.3512988580
H    6.2278795321   0.4155608339   0.7343606878
H   -2.6654277072   4.4219939975  -1.8279222609
H   -3.5889928901   3.5002818261  -3.0188367692
H   -4.3901130563  -0.3765143504   1.8733691387
H   -0.4494891048  -0.2883942913   3.6324879374
H    0.2601003171   1.3287712863   3.4681874122
H   -0.8093193935   0.7040758062   2.1976573535
H   -5.6649277089   4.7550689278  -2.3844110078
H   -4.7380351288   5.6820315401  -1.1919882606
H   -4.3797160504   5.8379248665  -2.9089980713
H   -2.9001264398  -2.5669637706   0.9331930444
H   -3.4148496711  -2.2949680233   2.5969235225
H   -1.8429412415  -1.7166921767   2.0720088441
H   -0.2353890044   1.1469782572  -2.5590244538
*