! 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    0.1284947127  -0.1013081985  -2.3337293900
S    4.7338653614   0.7953060358   1.8358003908
O    1.0500156653  -0.9876514322  -3.0127367171
O   -0.9494594726   0.5197424736  -3.0830394993
O   -1.6697899136   1.8252534646  -0.5226482123
O    5.1694603736   2.1366119191   2.1977774284
O    5.3460235717  -0.3586121380   2.4777641733
O   -1.4021906634   3.6841021301  -1.7361589760
O    1.2256279395  -1.5328742155   0.0126517234
O   -4.9672787862  -1.5851538056  -0.9837004360
O   -4.4506363206  -3.3768519527   3.2656189801
N    5.0225052738   0.6231470967   0.2250309214
N   -0.6441556466  -0.9319573189  -1.1248958024
N   -0.7848615964  -2.0540490944   0.8986745591
N   -2.8821537389  -1.7757800893  -0.0627644078
N   -2.6089527892  -2.7099116055   2.0871031230
C    1.0789864032   1.1693918939  -1.5363471499
C    3.2615452139   1.9649571734  -0.9114255736
C    4.7294199020   1.6971199933  -0.7145746733
C    2.4424648331   0.9659431367  -1.4269769339
C    0.4997356493   2.3848479211  -1.1634023948
C    2.6954030098   3.1802930079  -0.5606915115
C    1.3312267559   3.3925468746  -0.6986388150
C   -0.9590782407   2.6969105277  -1.2062846097
C    2.9857605142   0.6899487852   2.1302196388
C    0.0152200363  -1.5122389191  -0.0770331174
C   -2.1567343335  -2.1770579611   0.9679441465
C   -3.0795647565   2.0551771411  -0.4349471953
C   -4.1979413579  -1.9446331752   0.0305564117
C   -3.9240153126  -2.8556772112   2.1714415053
C   -4.7956728278  -2.4899175834   1.1521050827
C   -4.3600308859  -1.1249963690  -2.1883033466
C   -3.5912444796  -3.7532398585   4.3398565829
H    5.2442664367   2.6002745934  -0.3943864179
H    5.1849185908   1.4020508020  -1.6591226425
H    2.8816091808   0.0301548491  -1.7451185255
H    3.3172924471   3.9759659068  -0.1715879384
H    0.9109713351   4.3478358845  -0.4151808457
H    4.8334270927  -0.3133719216  -0.1148205688
H   -1.6739325543  -0.9631763982  -1.1185949186
H    2.4712727247   1.5343807265   1.6799023303
H    2.8371652935   0.7134895320   3.2091028878
H    2.5988464009  -0.2433765525   1.7291549199
H   -3.4796719210   1.2377132965   0.1564320815
H   -3.5448873317   2.0650458529  -1.4197116545
H   -3.2913842811   2.9954873220   0.0721777431
H   -5.8643017685  -2.6253081953   1.2286534240
H   -3.6727666483  -1.8619210328  -2.6028742728
H   -3.8412197359  -0.1772713919  -2.0465327685
H   -5.1755126402  -0.9688589401  -2.8881852725
H   -3.0485682879  -2.8973097574   4.7389088349
H   -4.2451426311  -4.1516726396   5.1102587781
H   -2.8819699694  -4.5228735973   4.0387175663
H   -0.2784152085  -2.4314667014   1.6889874851
*