! 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   -2.1884174181   1.1167443510   0.0212955178
O    4.3463107319   1.0843917002  -0.3080684964
O   -2.8477478252   1.8882853525  -1.0082679900
O   -2.2225119371   1.5705308434   1.3981261767
O    1.7059702057  -0.2853427067  -3.7632562980
O   -0.8176608721   0.2191463700  -2.4559490166
O   -0.6394183865  -0.7812003529   2.0259756484
O   -2.3682489774  -1.1897246753   3.3848696410
N    3.3292823035   0.3182470058  -2.2162863645
N    1.2748420048   0.5486042496  -1.6125309748
N   -0.5602418357   1.0311522980  -0.3444331624
N    2.0351737099   0.9657506810  -0.5398408443
C   -2.7909527264  -0.5479844663  -0.0518775704
C    3.2447269227   0.8121105486  -0.9494994366
C   -2.6533171235  -1.4117741639   1.0375867627
C    2.0517563859   0.1344132673  -2.6843557346
C   -0.1037407587   0.5714773427  -1.5500675414
C    4.2282711460   1.5502878172   1.0537348257
C   -3.5193565333  -0.9175019094  -1.1722681883
C    4.0461281914   0.4053286570   2.0269808666
C    4.5432797074   0.0406913120  -2.9527316967
C   -3.2692222822  -2.6537334206   0.9800040962
C   -4.1011636087  -2.1749044662  -1.2232865365
C   -3.9777772501  -3.0390680547  -0.1490071256
C   -1.8923204654  -1.0958134784   2.2824292188
C    3.8479764964   0.9337503668   3.4398312755
C    0.1893579434  -0.4096700144   3.1321822444
H    0.0967827312   1.2408948658   0.4013366495
H    3.4124797131   2.2727046677   1.1204242008
H    5.1608921288   2.0782213010   1.2427934466
H   -3.6506774626  -0.2360020458  -1.9994364597
H    3.1868946558  -0.2031735349   1.7360300698
H    4.9210854317  -0.2465643432   1.9901910701
H    4.2718823089  -0.3749495426  -3.9178939425
H    5.1122259205   0.9529510709  -3.1134572018
H    5.1543209021  -0.6846667672  -2.4216966284
H   -3.1835121403  -3.3334374158   1.8167927476
H   -4.6619715809  -2.4669968699  -2.0997230299
H   -4.4391699712  -4.0160942810  -0.1810930448
H    3.7344511970   0.1130036604   4.1470209537
H    4.6992762167   1.5326588675   3.7664560427
H    2.9570584878   1.5599370467   3.5138606284
H    0.3018314863  -1.2320822711   3.8364438735
H   -0.2055543917   0.4655809122   3.6456729236
H    1.1583377960  -0.1727736199   2.7046876659
*