! 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   -1.6799593269  -1.3031641399   0.2079552254
O   -0.5727166864  -0.7766496136  -0.8819077040
O   -1.3980601613  -0.6627655831   1.4710189404
O   -1.6001266767  -2.7369087046   0.0783971059
N    1.8905853427   2.3413264028  -0.1232337686
N   -0.2637193327   1.4583690135  -0.5376551547
N   -3.1295434765  -0.8152185113  -0.3398756721
N    0.0580157525   3.7151259070  -0.2343334012
C    2.1749461426  -1.4096458846  -0.4368646092
C    2.1911731431  -2.0520425588   0.9532669963
C    1.6199482377  -0.0167492195  -0.4206969938
C    2.6522027453  -3.5046477160   0.9439161273
C    2.4067088359   1.1242113071  -0.1918796819
C    0.2776009897   0.2685960349  -0.5824702860
C    4.0790054595  -3.6960726577   0.4504485730
C    0.5689924614   2.4682386915  -0.2885325121
C    3.8846306730   1.0006704366  -0.0124914933
C   -1.3561496233   3.9723895521  -0.0524743756
C   -3.4843813282   0.5923375231  -0.1587027108
C   -3.5453711705  -1.3591770778  -1.6329645284
C   -1.8654372553   3.6386615210   1.3397146438
H    3.1854224556  -1.3902043097  -0.8485892853
H    1.5938391644  -2.0390637270  -1.1140881433
H    1.1890915043  -1.9996437633   1.3863058647
H    2.8348293395  -1.4680959865   1.6191893151
H    2.5668141585  -3.9024228631   1.9581755120
H    1.9674851832  -4.0955559353   0.3278407966
H    4.7797177879  -3.0819323700   1.0201606146
H    4.3946658260  -4.7348163168   0.5542874379
H    4.1903246434  -3.4309730828  -0.6019202348
H    4.1324858253   0.3042728228   0.7896348963
H    4.3282512652   1.9648163667   0.2220238099
H    4.3559387702   0.6196575123  -0.9203975841
H    0.6913310530   4.4196809427   0.1087797244
H   -1.5160742088   5.0287726286  -0.2634277050
H   -1.9179406277   3.4196807521  -0.8041978719
H   -4.5580478586   0.6711282067  -0.3121643592
H   -2.9771301076   1.2444603711  -0.8696914104
H   -3.2704124896   0.9208600252   0.8528101921
H   -3.0451870553  -0.8679607775  -2.4699175789
H   -3.3718240301  -2.4295257601  -1.6854159300
H   -4.6158651757  -1.1946029272  -1.7273711280
H   -2.9379370825   3.8258903207   1.4054353207
H   -1.3725843743   4.2511814954   2.0958203510
H   -1.6931187387   2.5909741229   1.5872203037
*