! 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   -1.1283778473   2.1323509817  -0.3507370718
O   -1.3955546331  -0.9969739345  -2.4920006524
O   -1.8830342366   2.4843442652   0.8275053867
O   -0.4057721109   3.1378579697  -1.0957179205
O   -1.2617078093  -0.4767982913   1.0634564685
O    4.3478573941   2.0616164227  -0.1860044611
O    5.2655082155  -1.5861645196   2.5310005191
N   -2.1360776083   1.3780682782  -1.4019735465
N    0.0790684601   1.0476106958   0.0510383945
N    0.9705742927  -0.7150610250   1.2758446504
N    2.6509831982   0.6967237903   0.5128780077
N    3.1103713976  -1.1588532439   1.8984395437
C   -1.9544753438  -2.9124241772  -1.2502778026
C   -0.5378779187  -3.4378575933  -1.2468509831
C   -1.4780976521  -3.9161696280  -2.2801272438
C   -2.1594544181  -1.5208045789  -1.6926437981
C   -3.3119131297  -0.7638384805  -1.1392661024
C   -3.2641682025   0.6307570131  -0.9853044570
C   -4.4729182888  -1.4371562548  -0.7655576477
C   -4.3519753493   1.3090371834  -0.4561541533
C   -5.5590762742  -0.7577325193  -0.2393095767
C   -5.4910916642   0.6167531702  -0.0750801459
C   -0.1477492287  -0.0646907343   0.8129112261
C    2.3034820214  -0.3653331706   1.2187805872
C    3.9446630359   1.0042594531   0.4971134193
C    4.3968377158  -0.8405482648   1.8693464310
C    4.8919478102   0.2551666742   1.1726111265
C    3.3808353195   2.8487426872  -0.8783787786
C    4.7949271748  -2.7114037234   3.2692484395
H   -2.6039251211  -3.2855762799  -0.4719061202
H    0.2429780712  -2.7477126415  -1.5389651863
H   -0.2814928730  -4.1004136635  -0.4316183436
H   -1.8839586952  -4.9150561777  -2.1961128157
H   -1.3563409517  -3.5568333869  -3.2937151587
H   -4.5401734486  -2.5086332778  -0.8967680527
H   -4.3194194605   2.3850161387  -0.3612047250
H   -1.6324953883   0.9564047246  -2.1806878483
H   -6.4519866489  -1.3000338882   0.0390723608
H   -6.3324181185   1.1594539791   0.3338680245
H    0.7685029478  -1.5362122960   1.8305903775
H    5.9423589886   0.5057037172   1.1604265092
H    3.9418714777   3.6439294772  -1.3609228945
H    2.6593862775   3.2941281097  -0.1929322233
H    2.8615765702   2.2695735610  -1.6419566780
H    4.3241439645  -3.4503812671   2.6218126506
H    4.0947517915  -2.4177249755   4.0505018005
H    5.6771138251  -3.1495311536   3.7274690814
H    1.0561807796   1.3368109198  -0.0931748616
*