! 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   -0.2169438163   0.4482170489  -1.6248545900
S    5.5324243010   2.8745860113  -0.2960594033
O    0.4931531697   0.1102863039  -2.8392564333
O   -1.1928126074   1.5230856974  -1.6411628323
O   -1.0245016493   3.1007834681   1.1894875594
O    5.9204742947   2.8340197113   1.1093857537
O    4.3680053239   3.6771653709  -0.6532816789
O   -1.6670820819   0.9626886212   1.3481240607
O    0.6882921544  -2.3024286399  -1.0677325482
O   -4.9087672681  -5.1626231503   1.5000575636
O   -5.3144426053  -0.7851217722   0.0171094413
N    5.3870970497   1.2932843345  -0.7915424114
N   -1.0743155142  -0.8701280305  -1.0965926536
N   -1.3067522103  -3.0440220026  -0.3197866822
N   -3.1007811242  -4.1062670055   0.5829588152
N   -3.3105562701  -1.8757628176  -0.1602199093
C    0.9691686014   0.7832251861  -0.3518866889
C    3.2579990570   0.7300288029   0.3767265271
C    4.6969757437   0.3732570987   0.1137003990
C    2.2879023405   0.4264350663  -0.5713951479
C    0.5880850942   1.4688574845   0.8012456529
C    2.8818144477   1.4071058452   1.5278919597
C    1.5627672033   1.7809060481   1.7358200096
C   -0.8321078320   1.8013091282   1.1223127373
C    6.8984660945   3.4242377823  -1.2768439030
C   -0.4846341934  -2.0795253876  -0.8471592038
C   -2.6355082119  -2.9931031924   0.0475002830
C   -2.3387663447   3.5520702117   1.5381745259
C   -4.3748017152  -4.0860148506   0.9483508449
C   -4.5886377411  -1.8734388471   0.2070071176
C   -5.1947046080  -2.9765305259   0.7821702435
C   -4.0955199831  -6.3166663136   1.6979542050
C   -4.7015725166   0.3657778964  -0.5606917709
H    4.7614684763  -0.6065262622  -0.3568012027
H    5.2555823418   0.3072005808   1.0447678096
H    2.5712972804  -0.0867009739  -1.4804632968
H    3.6202643082   1.6504037961   2.2800159633
H    1.2960014786   2.3103657329   2.6404448658
H    5.0220597211   1.2506134965  -1.7394683210
H   -2.0545303050  -0.7456931860  -0.8017085017
H    7.7804748426   2.8359783565  -1.0398409664
H    7.0720147158   4.4725854398  -1.0387167552
H    6.6526144133   3.3280268244  -2.3324580840
H   -3.0800008204   3.1937283503   0.8246582820
H   -2.2987314980   4.6357995137   1.5002647041
H   -2.6116888971   3.2317388626   2.5425184299
H   -6.2322418756  -2.9737136985   1.0818621449
H   -3.2473927078  -6.1064442208   2.3485308756
H   -3.7342501318  -6.7219683682   0.7534189159
H   -4.7394148853  -7.0487926933   2.1770085233
H   -3.9059457612   0.7533015980   0.0748339383
H   -4.3148392485   0.1605406353  -1.5589581442
H   -5.4882711995   1.1111785498  -0.6352523779
H   -0.8469692120  -3.9267023552  -0.1397390197
*