! 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    2.5616348257   0.8230452197  -1.4729109702
O    2.9377560303   0.3606380235   0.0302500422
O    1.0970630893  -1.3157550395   1.0038904647
O    2.3849303142   2.2515987179  -1.4966084131
O    3.5436735321   0.1707808621  -2.2875754987
O   -2.1811588170   2.3247435986   0.3080751655
O   -4.6020894510  -1.6343317268   0.3229338842
O    1.6117906168  -1.9586730812  -2.2091397446
N    1.0572438560   0.2085702939  -1.7190855820
N   -0.5403512524  -1.4672958687  -1.7410956833
N   -1.3648160853   0.4738328203  -0.7613302928
N   -2.5935526531  -1.5388128219  -0.7625109681
C    2.1064556392   0.7987395116   1.0611138250
C    1.1585219534  -0.0962293383   1.5644039593
C    2.2672891639   2.0660806637   1.5911196184
C    0.3461167014   0.3326579623   2.6112399511
C    1.4566047743   2.4747156658   2.6390875104
C    0.4938285707   1.6081923779   3.1351190795
C    0.7682387062  -2.4356260791   1.8373625754
C    0.7854264432  -1.1370497235  -1.8908445512
C   -1.5384370880  -0.8038489885  -1.0535825533
C   -0.6839624568  -2.8431574432   1.7512711607
C   -2.3152490045   1.0562713201  -0.0348584847
C   -3.5329967726  -0.9462205443  -0.0388746756
C   -3.4482438062   0.3771597466   0.3772911190
C   -1.0178330268   3.0353181668  -0.1084030831
C   -4.6720495117  -3.0215136119   0.0001148088
H    3.0332002247   2.7216490050   1.1997809414
H   -0.4099870643  -0.3219306848   3.0229270743
H    1.5756807548   3.4638397352   3.0579585984
H   -0.1518750941   1.9201825274   3.9446745358
H    1.0562826929  -2.2224207334   2.8697121492
H    1.4009901705  -3.2514275851   1.4869655082
H    0.2610217754   0.7842055526  -1.3901867655
H   -0.7341031261  -2.4445389039  -1.9181192853
H   -0.8435276598  -3.6966490206   2.4112958005
H   -1.3667780875  -2.0536236789   2.0665235224
H   -0.9565330629  -3.1527540823   0.7440085570
H   -4.2155613056   0.8456470821   0.9756506225
H   -1.1315107945   4.0423999619   0.2823548881
H   -0.1099785720   2.5996633536   0.3075690580
H   -0.9438506024   3.0841533034  -1.1949212239
H   -3.8359934021  -3.5751554437   0.4278052713
H   -5.5988902584  -3.3778024658   0.4404428321
H   -4.7001066078  -3.1854030993  -1.0763092850
*