! 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   -2.0819096521   0.8254919248  -1.3365522174
O   -2.7909166699   1.9948221360  -1.8010871006
O   -1.9743777098  -0.3330751784  -2.1959575655
O   -1.0759716843   2.8200810606   0.5438839985
O    5.3538324779   0.8060725207   1.2874454556
O    2.9798273925  -1.0942238556  -2.2179352526
N   -3.8103043668   0.9072608004   0.8235438799
N   -0.5170462375   1.2262273793  -0.9715690718
N   -4.1785013443   0.2232673262   1.8910736034
N   -1.4610385470  -3.0321407996   1.2100327532
N   -0.2877609274  -1.6025338257   0.0216837817
N   -0.3204823727  -3.5237647733   0.8091388237
N    1.0775673219   2.1535356055   0.4432661865
N    0.3920526499  -2.6980177513   0.1010858935
N    3.2150241692   1.4962713244   0.8625926289
N    2.0210274220   0.5361610331  -0.9319136921
C   -2.7757365057   0.3078679401   0.1933584443
C   -2.4645330197  -0.8378157691   0.9098826474
C   -3.3845489137  -0.8266944074   1.9622714890
C   -1.4223376102  -1.8161604667   0.7010252989
C   -4.5189207375   2.1328665861   0.5021767194
C   -0.2294739226   2.1143429304   0.0329995756
C    2.1481518988   1.3504890005   0.0989741746
C    0.1052403179  -4.8722557622   1.1084074163
C    4.2486005497   0.7202394862   0.5660943522
C    3.0589308429  -0.2465317821  -1.2068497536
C    4.2330718141  -0.1998528172  -0.4752045142
C    5.4037478071   1.7251392366   2.3758410548
C    1.7913949562  -1.1253269438  -3.0061272853
H   -3.4822586407  -1.5373756053   2.7669434791
H    0.2254075717   0.5624040522  -1.2397234881
H   -3.8290984475   2.9646160064   0.4097309546
H   -5.1983672263   2.3262228789   1.3245418890
H   -5.0946920626   2.0234723556  -0.4121862448
H   -0.5822749296  -5.5820601995   0.6571790270
H    0.1286313135  -5.0170420669   2.1843497922
H    1.0988303059  -5.0145831237   0.6986091899
H    5.0794914208  -0.8315255701  -0.7006894234
H    6.3908342225   1.6058363823   2.8135508023
H    4.6495241209   1.5003211940   3.1292030608
H    5.2836348829   2.7547540440   2.0406937359
H    0.9239961545  -1.4252450427  -2.4189398091
H    1.9698547963  -1.8709912379  -3.7756711667
H    1.5991940363  -0.1640311066  -3.4824879872
H    1.2509426153   2.7912511327   1.2092103801
*