! 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   -2.0609493384  -0.7408444135  -1.8420875327
O   -1.0124641263   1.6313097863  -0.5346552368
O   -2.8816278068  -1.9110564050  -2.0805573515
O   -1.5316348042  -0.0083487041  -2.9776407328
O    0.6750512218   1.1860016107   1.8013884446
O   -1.7842361421  -2.1751802993   0.7392081415
O    4.7558034380  -1.0535432223   2.0737619274
O    3.2798539341   0.5048046065  -1.8077187419
N   -0.6986553102  -1.1993684071  -1.0019251114
N    0.4565175561  -1.9308185342   0.8746156584
N    1.8421255348  -0.7399976254  -0.5599088274
N    2.6096203364  -1.5546155388   1.5050508489
N    4.0312669833  -0.2515308849   0.1408651309
C   -2.9443790296   0.3500721002  -0.7804704472
C   -2.3154230206   1.4966840258  -0.2734381639
C   -4.2899868884   0.0992025684  -0.5473281594
C   -3.0842178767   2.3997166840   0.4564844416
C   -0.2381585141   2.6309752727   0.1239322122
C   -5.0386171955   1.0008050181   0.1872653708
C   -4.4299367118   2.1486559553   0.6740117399
C   -0.0360689773   2.3810221384   1.5982314480
C   -0.7568351429  -1.7832306742   0.2299688408
C    1.6722148064  -1.3777789912   0.5880094218
C    0.7810649156   0.8818343063   3.1717855911
C    3.7588656610  -0.9621562831   1.2259659064
C    3.0327659679  -0.1814016129  -0.7170090919
C    4.5694945380  -1.7729361763   3.2936198917
C    2.2487038937   0.6480603843  -2.7864898487
H   -4.7541693050  -0.7944351742  -0.9394640026
H   -2.6516639267   3.3072453967   0.8529101896
H    0.1971590049  -0.7750403163  -1.2779130579
H   -0.6739889718   3.6224655368  -0.0216840609
H    0.7219755220   2.6196169899  -0.3921109420
H   -6.0860855655   0.8107504700   0.3720672982
H   -5.0075804272   2.8669849146   1.2399111706
H    0.5149294090   3.2460972433   1.9937214682
H   -0.9943816215   2.3566645763   2.1340916145
H    0.3910276451  -2.3801439297   1.7793567553
H    1.3816883507  -0.0199382241   3.2782228231
H    1.2698709576   1.6853554606   3.7351729958
H   -0.1993168305   0.6992464357   3.6271260697
H    3.7836651835  -1.3270791921   3.9021017169
H    5.5160723971  -1.7013392983   3.8207211376
H    4.3374361914  -2.8205214637   3.1090623317
H    1.3888553393   1.1839170770  -2.3843982636
H    1.9341189872  -0.3168590825  -3.1820876164
H    2.6860261365   1.2357951653  -3.5878928931
*