! 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    1.8071245244  -0.7210751491  -1.3866865920
O    2.2414388344  -1.9076149022  -2.0866258617
O    1.8526078406   0.5598373282  -2.0538302038
O    2.4241977863   2.6358269368   1.7297372214
O    0.8114516436   1.7303175403   0.4622110173
O    0.5807419637  -2.8505547478   0.1967913973
O   -5.8865519420  -0.8332323837   0.6593918932
O   -2.9986817433   1.9902650169  -1.6227127307
N    3.6517300783  -1.4707011375   0.5328732800
N    0.2353927160  -0.9002916220  -0.9092066299
N    4.2618199040  -1.0388105218   1.6265152515
N   -1.4980136941  -1.9732759691   0.2028758400
N   -3.6867516011  -1.4115505331   0.4268360393
N   -2.2181673623   0.0330962644  -0.7279459661
C    2.7226125531  -0.5911664621   0.1124639514
C    2.7464048316   0.4814611224   0.9918159465
C    3.7364103364   0.1342527151   1.9149108721
C    4.0562985368  -2.7521334170  -0.0205117770
C    1.8846407435   1.6671285436   1.0100835465
C   -0.1747516686  -1.9651726938  -0.1504683605
C    1.6828380344   3.8600783832   1.8958095068
C   -2.5067884202  -1.0662605818  -0.0537667830
C    1.7827053713   4.7605726810   0.6868913189
C   -4.6759640067  -0.5569713516   0.2049589966
C   -3.2227079749   0.8770327039  -0.9465322030
C   -4.5070588393   0.6331162214  -0.4915702032
C   -6.1013994832  -2.0537022785   1.3649679389
C   -1.6847794953   2.2570336125  -2.1102134108
H    4.0686300154   0.6833490171   2.7809279007
H   -0.4196963779  -0.1175861554  -1.0437205249
H    4.7225491770  -3.2070576188   0.7037044442
H    4.5893245955  -2.6211416050  -0.9578242340
H    3.1974357542  -3.3972738757  -0.1667987664
H    2.1395708268   4.3319308498   2.7631491837
H    0.6447276803   3.6357893699   2.1435466868
H    1.2872807246   4.3404247696  -0.1872918928
H    1.2987807867   5.7101010004   0.9184687841
H    2.8214015816   4.9715003643   0.4326957714
H   -5.3215455109   1.3197884674  -0.6689277911
H   -5.4994571933  -2.1079033492   2.2711853192
H   -7.1535745718  -2.0532255957   1.6351574859
H   -5.8931823727  -2.9216001924   0.7402942389
H   -1.3504680116   1.4887038979  -2.8078068127
H   -1.7560109565   3.2032497560  -2.6392314835
H   -0.9676409897   2.3584731756  -1.2965053997
H   -1.7758784431  -2.7794142777   0.7470349071
*