! 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   -1.1629861035   1.0814757092  -1.1505586065
O   -1.8219450164   0.9344443820  -2.4311298168
O   -0.6890676730   2.3884035573  -0.7344949348
O    0.3312491067   0.8886690284   1.9492570674
O   -0.8194332885  -1.7962581266  -1.7419702288
O   -5.3962777797  -1.5859470767  -1.8967830781
O    5.7558024651  -2.7866987135  -0.3657696414
O    4.1623563727   1.5417044169   0.1444858305
N    0.2020949749   0.1354342837  -1.1194870199
N   -0.9320398058   2.7266958877   2.3496826241
N   -5.2334445871  -1.6939893826   0.3860294449
N    1.3795786956  -1.8615973287  -1.2466007842
N    3.5605724021  -2.3282245193  -0.8119108677
N    2.7561580581  -0.1249074590  -0.5464637347
C   -2.2118991537   0.4181234228   0.1149854927
C   -1.9535100176   0.7123441865   1.4494471789
C   -3.2867063939  -0.3592151678  -0.2870241807
C   -4.1335374523  -0.8928724993   0.6813533741
C   -2.8050709452   0.1624670504   2.3992210572
C   -0.7452653979   1.4746555766   1.9133544976
C   -3.8732292374  -0.6286477891   2.0250895318
C   -2.1055165833   3.5115921745   2.0219420753
C    0.2256384670   3.5032091361   2.7479000614
C    0.1820743004  -1.2051554839  -1.3934995594
C    2.6181518622  -1.4038376089  -0.8488364737
C   -5.7856154147  -1.9781619285  -0.8131829506
C    4.7620003590  -1.9164969699  -0.4323605496
C    3.9676912919   0.2721784310  -0.1689225332
C    5.0408041232  -0.5982386766  -0.0922291839
C    5.5060797366  -4.1520610285  -0.6922889582
C    3.0508138719   2.4368479254   0.1181016665
H   -3.4575149541  -0.5468827007  -1.3332220528
H   -2.6363413945   0.3553625559   3.4500968268
H   -4.5182717148  -1.0415597217   2.7903837515
H   -5.7154243449  -2.0892167325   1.1808476197
H   -2.9492855935   2.8836059553   1.7540025084
H   -1.9031219645   4.1855142919   1.1878667559
H   -2.3980126463   4.1111242850   2.8825577840
H    0.9524277588   2.8862907615   3.2675720134
H    0.7092876641   3.9679492487   1.8849065718
H   -0.0940905665   4.2928924932   3.4249664525
H    1.3364330159  -2.8491661459  -1.4600709587
H   -6.6620686145  -2.6273321797  -0.7000644334
H    6.0244679965  -0.2761217021   0.2159484860
H    6.4545423820  -4.6633997256  -0.5541782819
H    5.1848388815  -4.2674417948  -1.7268631971
H    4.7619234902  -4.5952759029  -0.0314997690
H    2.2760720779   2.1245178950   0.8172978598
H    2.6331023727   2.5308945233  -0.8844848187
H    3.4435682543   3.4015388602   0.4272356845
H    1.0712529297   0.5331527299  -0.7355575735
*