! 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   -1.1254452859   2.1260126379  -0.3458600066
O   -1.4226788070  -0.9868433520  -2.5012705309
O   -1.8650019715   2.4766081412   0.8428366843
O   -0.4080566092   3.1318527882  -1.0960522176
O   -1.2527356289  -0.4854791419   1.0623820492
O    4.3484867861   2.0540033223  -0.2181972638
O    5.2764981408  -1.5632404672   2.5367313201
N   -2.1480100653   1.3798519773  -1.3882979432
N    0.0823859848   1.0362885275   0.0388512722
N    0.9807159883  -0.7242541384   1.2620790660
N    2.6566359706   0.6872577245   0.4889655525
N    3.1214184693  -1.1539087889   1.8917841780
C   -1.9698719541  -2.9113585597  -1.2688747387
C   -0.5515502973  -3.4328632265  -1.2741152726
C   -1.4934639676  -3.9051564522  -2.3084374649
C   -2.1785427146  -1.5161474186  -1.6980299899
C   -3.3232678114  -0.7619892001  -1.1246213991
C   -3.2717095938   0.6314808632  -0.9614296434
C   -4.4797996696  -1.4366232456  -0.7396832299
C   -4.3512007767   1.3075274002  -0.4129888901
C   -5.5573435564  -0.7596927526  -0.1929807132
C   -5.4855109954   0.6136127041  -0.0205005537
C   -0.1401269926  -0.0748523552   0.8041569039
C    2.3124973673  -0.3703565032   1.2030222451
C    3.9487730120   1.0011007344   0.4739016039
C    4.4063521387  -0.8288812475   1.8644132779
C    4.8979106752   0.2629290306   1.1589555666
C    3.3795483408   2.8291509697  -0.9213698986
C    4.8086288329  -2.6818208221   3.2871396526
H   -2.6151937868  -3.2932885377  -0.4914127060
H    0.2266978480  -2.7388532899  -1.5636783416
H   -0.2908053040  -4.1016734676  -0.4654190827
H   -1.8957818891  -4.9059814362  -2.2307644150
H   -1.3762330959  -3.5372689890  -3.3194012253
H   -4.5504493552  -2.5070177042  -0.8781661524
H   -4.3171064566   2.3828434677  -0.3116664908
H   -1.6545766692   0.9602965482  -2.1747097826
H   -6.4468696309  -1.3028857182   0.0942126241
H   -6.3203610550   1.1546343894   0.4037576307
H    0.7814097482  -1.5432539913   1.8210373659
H    5.9470772057   0.5183995911   1.1468015508
H    2.6556877498   3.2799426148  -0.2420972196
H    2.8630825610   2.2392600944  -1.6785499532
H    3.9384142441   3.6206366886  -1.4124896759
H    4.1051130631  -2.3813505315   4.0627366438
H    5.6914870751  -3.1103411577   3.7530085835
H    4.3427767325  -3.4306047072   2.6474935053
H    1.0590231348   1.3242797653  -0.1115877658
*