! 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    1.7991801990  -0.9136009577  -1.4718961739
O    2.2590720789  -2.1778498239  -1.9992811164
O    1.8353919525   0.2606472085  -2.3136732506
O    2.1088937236   2.7184441310   1.4520135754
O    0.7401151544   1.7454968318  -0.0265684030
O    0.6194808683  -2.7840850366   0.4306026720
O   -2.9977722134   1.7305810131  -2.0178897636
O   -5.7131681151  -0.4210483399   1.0688739628
N    3.6344895404  -1.3635173831   0.5428844488
N    0.2274136698  -1.0526389382  -0.9825375222
N    4.1831610001  -0.8081778990   1.6138869001
N   -1.4496676046  -1.8843516807   0.3923791342
N   -2.1987091431  -0.0597636473  -0.8381756393
N   -3.5787866272  -1.1649521057   0.7256808917
C    2.6842897297  -0.5707678258   0.0134301594
C    2.6244315269   0.5750286965   0.7949909532
C    3.5926894712   0.3567217331   1.7794537576
C    4.1046611697  -2.6772237885   0.1333853932
C    1.7214370431   1.7221137612   0.6771034244
C   -0.1479977753  -1.9614655785  -0.0266969860
C    1.2932418367   3.9062850333   1.4765620269
C   -2.4484526942  -0.9878522288   0.0684267344
C    1.9778922463   4.9159144583   2.3594457923
C   -3.1879538436   0.7852106310  -1.1141658675
C   -4.5534269080  -0.3115088290   0.4435070308
C   -4.4202473494   0.7102617913  -0.4887003214
C   -1.7355249343   1.8172138302  -2.6785774750
C   -5.8862938864  -1.4569491318   2.0341927415
H    3.8684170180   0.9956882114   2.6023884090
H   -0.4397516907  -0.3041819088  -1.2214484504
H    4.6207787121  -2.6269904912  -0.8205485949
H    3.2809086023  -3.3800841259   0.0762800494
H    4.8014607710  -3.0073602452   0.8953097654
H    0.3030283140   3.6555365080   1.8609692564
H    1.1779246068   4.2902024213   0.4619545717
H    2.0915554500   4.5516709433   3.3802561559
H    2.9594937333   5.1892874719   1.9728416627
H    1.3710919582   5.8202000645   2.3950179205
H   -5.2229296252   1.3975658604  -0.7113443906
H   -0.9320142132   2.0390167299  -1.9776635222
H   -1.5070924992   0.9065546354  -3.2324113602
H   -1.8287851734   2.6412262892  -3.3802137341
H   -5.7852721010  -2.4450932359   1.5868920711
H   -5.1827748294  -1.3602602783   2.8601925029
H   -6.8981067387  -1.3376821727   2.4110749487
H   -1.6963706244  -2.5656462174   1.0983914146
*