! 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    1.7562303864  -0.9057473410   1.5445105126
O    1.7622865686   0.2880663528   2.3586385132
O    2.1894261914  -2.1576165815   2.1210549653
O    2.0360369641   2.5261564063  -1.6437220148
O    0.7287289202   1.6670744969  -0.0389516259
O    0.6640032967  -2.7891482150  -0.3960526981
O   -3.0174690320   1.7807798311   1.8278309319
O   -5.5934150319  -0.3420184191  -1.3955018373
N    3.7033317927  -1.3942657744  -0.3509460396
N    0.2054952992  -1.0557591723   0.9947738066
N    4.2882090506  -0.8806429529  -1.4239789437
N   -1.3963454638  -1.8699048540  -0.4759315477
N   -2.1871514333  -0.0304490983   0.7040241256
N   -3.4930514766  -1.1187953159  -0.9329973225
C    2.7038319107  -0.6063475836   0.0862531101
C    2.6467069747   0.4910363316  -0.7628358837
C    3.6688005628   0.2506436718  -1.6861833306
C    4.1816567766  -2.6741357110   0.1444380194
C    1.7003048429   1.6081401303  -0.7527523224
C   -0.1211988416  -1.9597527809   0.0171947381
C    1.1877760391   3.6811882076  -1.7878064266
C   -2.3988688012  -0.9571297787  -0.2133627596
C    1.4437566975   4.7170130604  -0.7188146584
C   -3.1748340689   0.8332043995   0.9202744462
C   -4.4677975101  -0.2482433186  -0.7082364506
C   -4.3703747674   0.7760971711   0.2256686266
C   -1.7900300200   1.8501506386   2.5528747191
C   -5.7292044504  -1.3747619683  -2.3693362744
H    3.9672861151   0.8525483566  -2.5288441745
H   -0.4683618136  -0.2985241766   1.1864811711
H    3.3800021434  -3.4050619404   0.1560998225
H    4.6117388772  -2.5749589457   1.1360945757
H    4.9525869964  -3.0037282264  -0.5425837452
H    0.1413174350   3.3746192344  -1.8053961771
H    1.4372672950   4.0754169301  -2.7706456909
H    1.1558193723   4.3718333617   0.2730937852
H    2.4923712027   5.0132425775  -0.6953873079
H    0.8534039085   5.6053142793  -0.9450189917
H   -5.1720439569   1.4787235619   0.3985150140
H   -1.9074065717   2.6754280442   3.2493139306
H   -1.6039168581   0.9366551786   3.1178532733
H   -0.9483622191   2.0593059626   1.8940142270
H   -6.7136505509  -1.2351282988  -2.8068705856
H   -4.9755635693  -1.2938635180  -3.1517845031
H   -5.6760507356  -2.3644515101  -1.9170084665
H   -1.6135417464  -2.5517259489  -1.1910650621
*