! 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    1.8661074355  -1.9160019080   1.5419651303
O    2.0705323891  -3.1444724592   0.7752809118
O    0.2008724748  -1.9816647021   1.8280039239
O   -1.5981725527   0.6735560844  -0.1703531421
O    2.3805276603   0.9342432910   1.8959179009
O   -0.6977129087   3.5013110070  -3.5290219986
O   -0.0207756647  -1.0915424782  -3.5247861980
N   -2.3768686475  -1.4199383992   0.1989243829
N    1.8574394843  -0.6910705943   0.3979001654
N    0.1749259952  -0.7782322002   3.7727300235
N    1.6770152085   1.5583161862  -0.1576989462
N    0.5197727234   2.5362047160  -1.8527232576
N    0.8896807656   0.2061166267  -1.8771113201
C   -0.3137812048  -0.9508795563   2.5655986813
C   -1.3050030275  -0.1591830428   1.9933116237
C   -1.7693310766  -0.2867796473   0.5748221290
C   -1.7807228997   0.8955374608   2.7621586165
C   -1.2782418805   1.0924498868   4.0365389891
C   -0.2971925100   0.2307598252   4.4950574282
C   -2.7163378227  -2.5120403625   1.0861265788
C   -2.7633366637  -1.6253658702  -1.1816770005
C    1.9919242718   0.6167416363   0.7891818963
C    0.9904898326   1.4126637091  -1.3475446170
C   -0.1807526870   2.4186998636  -2.9709216256
C    0.1625770586   0.1025552717  -2.9825769490
C   -0.4130359901   1.2000611794  -3.5972199012
C   -0.5088931548   4.7636543252  -2.8941153894
C    0.5605536704  -2.2315461288  -2.9002916667
H   -2.5414579521   1.5547386092   2.3654181942
H    1.4773565019  -0.8609624544  -0.5471484719
H    0.1259816507   0.3541003068   5.4835620442
H   -2.6571057575  -2.2205734554   2.1303420735
H   -3.7463433053  -2.8149018985   0.8964319446
H   -2.0753930083  -3.3784948099   0.9216864730
H   -2.4274436580  -0.8067518491  -1.8081313783
H   -3.8487262671  -1.6974350869  -1.2665966098
H   -2.3365519073  -2.5576367359  -1.5546946706
H    1.7583008938   2.5120191677   0.1695056692
H   -1.0019021936   1.1152007624  -4.4984708525
H   -0.9355391603   4.7788088459  -1.8917609810
H   -1.0325534700   5.4847513104  -3.5153789367
H    0.5446657768   5.0359702263  -2.8416294618
H    1.6492261109  -2.1778224535  -2.8942522946
H    0.2513737115  -3.0851950551  -3.4962743685
H    0.1972402951  -2.3724657703  -1.8815175017
H   -1.6324102710   1.9005665841   4.6595354026
*