! 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   -2.5467733981   0.7542082304  -1.1748539083
O    4.4573438022  -0.6924754580  -0.4357316830
O   -2.9742479595   0.3872695859  -2.5070148447
O   -3.0899477519   1.9448566939  -0.5499323070
O    1.1969704206   2.4851980531  -0.2578548384
O   -0.3527616487  -1.1065182225  -1.7862545684
O   -2.8456325222   1.0410043519   3.0199329774
O   -1.0862263616   1.1524933059   1.6480535415
N    3.0796182852   1.1247965086  -0.1962973833
N    1.2770515575   0.2675469624  -1.0051531610
N   -0.8957950802   1.0208409565  -1.2072770625
N    2.2281790050  -0.7247207895  -1.0847620950
C   -2.8230331624  -0.6357716423  -0.1007748554
C    3.2764376689  -0.1683741690  -0.5927126464
C   -2.7425750425  -0.5158490918   1.2908876458
C    1.7790541037   1.4348070040  -0.4545816944
C   -0.0271601949  -0.0228265359  -1.3705165240
C    4.6350627660  -2.0641240164  -0.8484542463
C   -3.2760365938  -1.8038410722  -0.6913522868
C    6.0617280809  -2.4566464989  -0.5555937696
C    4.0670935155   2.0119600261   0.3799353771
C   -3.1364932036  -1.5948230877   2.0707710823
C   -3.6423370415  -2.8791054594   0.1051694732
C   -3.5776681529  -2.7720776887   1.4822985322
C   -2.1361897309   0.6600631742   1.9785320486
C    7.0947579501  -1.6500369116  -1.3273287215
C   -2.2958148111   2.0790497963   3.8402688705
H   -0.5720795052   1.8690626898  -0.7382470361
H    4.4131133126  -2.1446662768  -1.9151503922
H    3.9323467193  -2.6938576502  -0.2997112753
H   -3.3553107713  -1.8869441238  -1.7648738109
H    6.2466407590  -2.3904723820   0.5193540787
H    6.1471535404  -3.5141201006  -0.8154508273
H    3.5930888343   2.9645373682   0.5943984201
H    4.4544797845   1.5993294629   1.3078946230
H    4.8841473855   2.1778237150  -0.3175472016
H   -3.0796976981  -1.5301443680   3.1483480844
H   -3.9855181278  -3.7927243017  -0.3590012803
H   -3.8691629140  -3.6034266164   2.1087755066
H    8.0991111890  -2.0255952787  -1.1326116041
H    6.9226544383  -1.7128168684  -2.4032153115
H    7.0832464174  -0.5961686885  -1.0489382821
H   -1.3390836100   1.7778821136   4.2647365335
H   -3.0130812463   2.2353464483   4.6396117886
H   -2.1728598573   3.0030499854   3.2773210450
*