! 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    2.6757128947   0.3099005945  -1.3731669260
O    2.8338482530   0.6017199375   0.2097625853
O    0.8220186977  -0.4896463637   1.5868437714
O    2.4614059595   1.5536177244  -2.0662911104
O    3.7884130875  -0.5401244703  -1.6795966178
O   -2.3013830029   2.0043839425  -0.9507559520
O   -4.5595595518  -1.7387414744   0.6038462415
O    1.9368328065  -2.5799684499  -0.8641431976
N    1.2448618964  -0.4906407048  -1.4939037257
N   -0.2759898942  -2.1378067778  -0.9133274595
N   -1.2915622565  -0.0487845941  -0.9981498207
N   -2.4244867578  -1.9517187153  -0.1840821110
C    1.8829586783   1.4392941689   0.7963357835
C    0.8330194977   0.8492266410   1.5077440381
C    2.0180255367   2.8107418269   0.6995481100
C   -0.1171123337   1.6885151422   2.0849944982
C    1.0737500420   3.6346377820   1.2946705768
C    0.0055418583   3.0664602378   1.9704816932
C   -0.0545427820  -1.1029868157   2.5339701005
C    1.0461057066  -1.7864918928  -1.0537682303
C   -1.3759160922  -1.3314217896  -0.6893386670
C    0.3069110659  -2.5614805014   2.6480590343
C   -2.3437007379   0.7090699824  -0.6979140291
C   -3.4751696222  -1.1885484227   0.0877040133
C   -3.4919315921   0.1838584131  -0.1315102777
C   -1.1275317230   2.5593947511  -1.5392465930
C   -4.5646515823  -3.1386631015   0.8775775115
H    2.8621610693   3.2333240014   0.1716899093
H   -0.9568019865   1.2806397853   2.6301148666
H    1.1725840545   4.7082677375   1.2210660225
H   -0.7456753713   3.6972005803   2.4259881484
H   -1.0959623026  -0.9843373983   2.2182851531
H    0.0520159755  -0.6120829487   3.5056122097
H    0.3913166530   0.0944343061  -1.5476121705
H   -0.4098653087  -3.1069359179  -0.6544297872
H    0.1864058869  -3.0969002861   1.7073022694
H    1.3330906633  -2.6915896038   2.9905602992
H   -0.3518783489  -3.0296610708   3.3787200339
H   -4.3459889022   0.7976401279   0.1135795845
H   -1.3245694614   3.6223118539  -1.6434780835
H   -0.2550077217   2.4278739090  -0.9004975438
H   -0.9341541162   2.1360375490  -2.5249215316
H   -3.7994469301  -3.4087780364   1.6046682943
H   -5.5448156486  -3.3505182399   1.2950318066
H   -4.4261180944  -3.7273856734  -0.0283200337
*