! 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    0.4005596903  -2.2684859922   0.9252662597
O    1.0742831987  -2.2472127358   2.2013699909
O   -0.6363467415  -3.2354806492   0.6422628081
O    1.5799878496  -1.1624116562  -2.7286727859
O    1.3754440571   0.5204900917   1.1910072000
O   -4.7277033637  -0.4950334870   0.1208299373
O   -4.3689481404   4.0952075691   0.6964610839
N    1.5251815146  -2.4258521131  -0.2512935763
N    2.1938525483   0.9660572405  -2.3002308220
N   -0.3875675532  -0.8147561259   0.6868136418
N   -0.6266721363   1.4914382811   0.8194744617
N   -2.6768144414   0.4626827634   0.4487389995
N   -2.4867544654   2.7968580478   0.7480576331
C    2.8318323196  -1.8821436541  -0.1850102085
C    3.2288090769  -0.8754774444  -1.0739451025
C    2.2648852146  -0.3540171410  -2.0914249265
C    3.7442088084  -2.4161391354   0.7142622860
C    4.5573776684  -0.4618504748  -1.0701739949
C    5.0537424855  -1.9624642760   0.7311505991
C    5.4675078211  -0.9947525252  -0.1714427970
C    1.3573892892   1.4875384754  -3.3640174133
C    2.7723496380   1.9875111503  -1.4482236399
C    0.1979930765   0.3965782023   0.9247060901
C   -1.9948409795   1.5745192359   0.6634340091
C   -3.9948084672   0.5863121134   0.3235554528
C   -3.8016842680   2.9033272067   0.6158582118
C   -4.6337630812   1.8114061373   0.3995823697
C   -4.0860684371  -1.7674831559   0.0626296416
C   -3.5519791538   5.2404133783   0.9298449130
H    1.1203173184  -2.4042078640  -1.1863015236
H    3.4423359589  -3.2091203876   1.3830714398
H    4.8918447935   0.2825617327  -1.7807772499
H    5.7565439462  -2.3888999355   1.4345903041
H    6.4954946292  -0.6598941643  -0.1832407181
H   -1.3981146651  -0.8306428584   0.4919869093
H    0.4208549232   1.8840781721  -2.9672701669
H    1.1288268855   0.7218995422  -4.0968548811
H    1.8837733677   2.2978649261  -3.8672079049
H    2.0092901587   2.7318830620  -1.2221461619
H    3.1246916587   1.5819200304  -0.5077598181
H    3.5963916899   2.4982237655  -1.9461295850
H   -5.7044808566   1.9107270978   0.3015779961
H   -3.3751519312  -1.8236554903  -0.7618138216
H   -4.8812271497  -2.4875866115  -0.1092510299
H   -3.5884348965  -2.0106907597   1.0016190421
H   -2.8433197198   5.4017420877   0.1183035139
H   -3.0113377005   5.1655961509   1.8725144992
H   -4.2372482084   6.0821007097   0.9778486488
H   -0.1623750895   2.3733482617   0.9917212153
*