! 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    0.1033760104  -2.8330744972  -0.0034136034
O   -0.4864555977  -3.3484533005  -1.2396987294
O   -1.2264485065  -2.0036785474   0.6279585086
O   -2.7351635319   1.3122009347   0.6420704991
O    2.7942247074  -2.0106194554   0.8215582297
O   -0.4977295749   1.8257269315  -2.9127808030
O    3.4325651197   4.1263759437  -2.0223147730
N   -3.9745308605  -0.5812527018   0.7458769281
N    0.9723247459  -1.4644664699  -0.4236890100
N   -0.1130966576  -1.7630835210   2.6174302376
N    2.7756569931  -0.0175064924  -0.2367343673
N    1.1055791754   0.8877360930  -1.5785446431
N    3.1072688349   2.0502000593  -1.1215650627
C   -1.0784746402  -1.3713027630   1.8213958952
C   -1.9704197608  -0.3407384763   2.1076933395
C   -2.9374650855   0.1878708425   1.0948691300
C   -1.8069459339   0.3012327754   3.3244232471
C   -0.8070155752  -0.1150913581   4.1919940075
C    0.0201042411  -1.1447633919   3.7887159294
C   -4.2645304968  -1.8794509117   1.3161323825
C   -4.8692084756  -0.1752940624  -0.3185835848
C    2.2102586225  -1.2237377789   0.1041066915
C    2.2957603863   1.0141778617  -1.0164459605
C    0.6859367546   1.9025768682  -2.3276214653
C    2.6743133149   3.0538128678  -1.8717744066
C    1.4449774517   3.0427175066  -2.5204276885
C   -1.3021830716   0.6680466128  -2.7017373460
C    4.6944741426   4.1837610288  -1.3606686722
H   -2.4599996555   1.1204952796   3.5951187381
H    0.5706093946  -0.7429498862  -1.0430725070
H    0.8254070969  -1.4904440808   4.4238616013
H   -5.3221963671  -1.9276362391   1.5759286272
H   -4.0537486125  -2.6814881550   0.6079010973
H   -3.7006335623  -2.0571172016   2.2269606657
H   -5.8877684967  -0.0736000962   0.0577616409
H   -4.8724130033  -0.9273104710  -1.1090927073
H   -4.5606926919   0.7733094810  -0.7439517122
H    3.6960243771   0.1343080266   0.1542342431
H    1.1045311760   3.8677291263  -3.1285350511
H   -2.2021626695   0.8241051382  -3.2897283209
H   -1.5827715707   0.5620265595  -1.6532479393
H   -0.8092740356  -0.2394310842  -3.0512312944
H    5.1192882083   5.1475761218  -1.6265466447
H    5.3632114695   3.3926339994  -1.6977833334
H    4.5846030195   4.1276677406  -0.2782856535
H   -0.6645913766   0.3596942670   5.1515141267
*