! 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    0.6722744265  -1.6615801019   1.6943469395
O    0.2826745575  -1.3534751996   3.0513824849
O    0.6393401426  -3.0176446636   1.2036461317
O    2.9692521414   1.4788596687   0.6643099256
O    0.4179977411  -1.3358959053  -1.2435042996
O   -3.7851371860   1.3604895471   2.5438391600
O   -5.3219030214   2.2592078747  -1.7424731104
N    2.1836385494  -1.0697999392   1.4861441131
N    2.5936578410   1.5338847385  -1.5571490901
N   -0.3632435180  -0.7123933408   0.7934234497
N   -1.4104005499  -0.0149910945  -1.1572703404
N   -2.5796838993   0.6812694972   0.7245452835
N   -3.3556660995   1.1266891476  -1.4588153682
C    3.0477890779  -1.4431476506   0.4288964554
C    3.4609836912  -0.4984024772  -0.5182106841
C    2.9751800243   0.9122659795  -0.4342409626
C    3.5485167917  -2.7371883789   0.3840975667
C    4.4136281899  -0.8665400027  -1.4635218416
C    4.4631546638  -3.0974446280  -0.5921547158
C    4.9108414375  -2.1586717774  -1.5089814176
C    2.2447173606   2.9411842367  -1.5061508928
C    2.2847942938   0.8846017895  -2.8172624521
C   -0.3967946578  -0.7378390149  -0.5723809491
C   -2.4943954827   0.6252584844  -0.5932911852
C   -3.6475079686   1.2898863145   1.2309884680
C   -4.4122654983   1.7357340070  -0.9382381488
C   -4.6251385560   1.8529135119   0.4303549144
C   -2.7883261646   0.7682681334   3.3747971178
C   -5.1508280995   2.1455110233  -3.1533977635
H    2.2674613219  -0.0930058462   1.7645995608
H    3.2478724242  -3.4577237704   1.1308249994
H    4.7776400396  -0.1355618276  -2.1733966201
H    4.8461325093  -4.1086096071  -0.6156617621
H    5.6492431684  -2.4264274242  -2.2520313954
H   -1.1173118135  -0.2044139413   1.2784013639
H    2.5016037814   3.4017902211  -2.4588992060
H    2.7928507026   3.4548240514  -0.7225432895
H    1.1753126403   3.0829965590  -1.3364147465
H    2.3121734816  -0.1948449219  -2.7364103423
H    1.2774705839   1.1666909399  -3.1269219349
H    2.9766308954   1.1971717315  -3.5999183166
H   -5.4943308302   2.3458488325   0.8399553844
H   -3.1172841653   0.9390683281   4.3957638833
H   -1.8157430436   1.2401956286   3.2346316853
H   -2.7106304004  -0.3059749996   3.2062484323
H   -5.1226693418   1.1046075925  -3.4735539841
H   -4.2482604593   2.6526292705  -3.4925606232
H   -6.0184788846   2.6300957872  -3.5921368105
H   -1.4018947140  -0.0338780728  -2.1684733143
*