! 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   -1.8278004587   1.6065331187  -0.0740594401
F    0.6238545615  -3.9122066123   0.8211722560
F    1.5300219377  -2.0100525674   0.3724031900
F    0.7519172411  -2.3915686260   2.3396039768
O   -2.7645078983   2.0065264318  -1.1004273046
O   -1.8301793734   2.2605204258   1.2178687788
O   -5.0323004271  -0.5930555177  -1.4045096280
O   -4.8864157268   0.6483221503   0.4577117255
O   -0.6371790470   0.5323475718  -2.5168507678
O    2.9738876671   2.4850559607   2.2079825786
O    5.8818157922   0.3152767114  -0.6886339772
N   -0.8391770401  -0.7375745158   0.5044801249
N   -0.2733543560   1.7524076187  -0.6302944335
N    1.4894868170   0.7943216513  -1.8140339318
N    2.2124812518   1.6619802671   0.2162803395
N    3.6799098749   0.5479978278  -1.2565318437
C   -1.9677021851  -0.1734638272   0.1602754637
C   -3.1483961218  -0.8618233868  -0.0726284921
C   -0.8001358715  -2.0521569696   0.6208275688
C   -3.0905321884  -2.2444843453   0.0322615402
C   -1.8985225109  -2.8581445556   0.3831059150
C   -4.4458823081  -0.1667663284  -0.3110940610
C    0.5383291731  -2.6009545085   1.0380029099
C    0.1387387243   0.9922751648  -1.7065295419
C    2.4995053633   1.0141315187  -0.8984828122
C    3.2122394883   1.8538633499   1.0716816911
C    4.6697191529   0.7544013332  -0.3981141897
C    4.4987489830   1.4152840955   0.8126915732
C   -6.3178935923  -0.0406265652  -1.7222378091
C    1.6420380115   2.9082713377   2.4952462708
C    6.0915648385  -0.3839834750  -1.9140679446
H   -3.9707148439  -2.8460421510  -0.1462842496
H   -1.8494140604  -3.9337796200   0.4632929663
H    1.7645227167   0.2704417755  -2.6349796301
H    5.3128555963   1.5737266761   1.5044926374
H   -6.2589527439   1.0399638016  -1.8447899846
H   -6.6098819461  -0.4963630880  -2.6628283411
H   -7.0494159708  -0.2865074937  -0.9540568324
H    1.2816697126   3.6313406343   1.7627278835
H    1.6897682547   3.3882799449   3.4689403466
H    0.9559530359   2.0621596980   2.5539070131
H    5.8643226091   0.2390939676  -2.7782784960
H    7.1471808175  -0.6398742058  -1.9267260348
H    5.5009704644  -1.2982868678  -1.9616293542
H    0.4578173742   1.9548761338   0.0717226124
*