! 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    1.1471896221  -2.8934471545  -0.5407516911
O    0.0215609507  -3.5192307805  -1.2129736004
O    2.1839955817  -3.7310901362   0.0246086814
O    2.4662947340   1.8251767544   0.5261750683
O    3.6781944258   0.6239674786  -0.9082923618
O    2.3317329553  -1.1742537505   1.6071074121
O   -3.5693611523  -0.4948999942  -0.3357124733
O   -2.4365365341   3.4182998324   2.0219393480
N    0.4240585632  -1.9801059746   0.6582763060
N    0.3978746533  -0.0640927663   1.9712952767
N   -1.6109937902  -0.3277287678   0.8299711970
N   -1.0844959153   1.6636020338   1.9816869380
C    1.9186574726  -1.6813973362  -1.6439287909
C    1.0469446659  -0.4745072442  -1.8199444753
C    1.3101902912   0.7555977784  -1.1962616169
C   -0.1302255047  -0.6133271091  -2.5504144498
C    0.3714330016   1.7844452084  -1.2752444340
C   -1.0465691500   0.4219729906  -2.6424022602
C   -0.8026133970   1.6204211298  -1.9906353767
C    2.6092453505   1.0371498937  -0.5224205203
C    1.1364271216  -1.0827429116   1.4165959885
C   -0.8230342016   0.4457397612   1.5657904103
C   -2.7494054635   0.2100282436   0.4207242409
C   -2.2407823552   2.1860625158   1.5773875265
C   -3.1330515699   1.5004795051   0.7687236419
C    3.6455658723   2.1650400959   1.2590799079
C   -3.2226238670  -1.8353102650  -0.6783524215
C   -3.6330659335   4.0964775820   1.6575115997
H    2.0597623527  -2.2262429623  -2.5800301022
H    2.9001473654  -1.4700105270  -1.2324137560
H   -0.3355519082  -1.5476818695  -3.0557167508
H   -0.5640793083  -1.7255396419   0.4935835911
H    0.5691048935   2.7341718001  -0.7986060481
H   -1.9517362445   0.2878561876  -3.2191465735
H   -1.5160023754   2.4307041217  -2.0482218607
H    0.9504875346   0.5812089366   2.5202690406
H   -4.0711406831   1.9072904319   0.4232511172
H    4.3477684636   2.7277150572   0.6452111342
H    3.3123917065   2.7853623015   2.0854300811
H    4.1351583432   1.2745780323   1.6512888293
H   -2.3207319618  -1.8744816484  -1.2881332816
H   -3.0965912142  -2.4580415182   0.2070676750
H   -4.0562734049  -2.2135960622  -1.2627581121
H   -3.5787141356   5.0765159357   2.1224705002
H   -3.7094445320   4.2217310228   0.5762728952
H   -4.5168869409   3.5758510915   2.0289676668
*