! 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    1.2859966145  -2.0295205066   0.8377340248
O    0.8444755408  -1.8685153139   2.2042167442
O    1.7352752494  -3.3267537947   0.3874178362
O    1.9421724619   2.5182081774   1.7367399503
O    0.3574560692   0.9532184489   1.5235897767
O    1.1543533829  -1.6883283690  -2.0550373714
O   -4.7041806133   1.6503866386  -2.8286378568
O   -3.7280880909   0.1343014255   1.4467961634
N    3.7500339830  -1.1413816323  -0.0423738726
N    0.0199527025  -1.5233585782  -0.0965690037
N    4.5277702835  -0.0696359247  -0.0999154253
N   -0.8922997676  -0.7379061970  -2.0837314030
N   -2.7987364265   0.4403796722  -2.4645386619
N   -2.3012796306  -0.3153213927  -0.2845757961
C    2.5569136510  -0.8512521550   0.5086026726
C    2.5732740041   0.4988771677   0.8326490569
C    3.8408571642   0.9237352271   0.4235676875
C    4.2644523160  -2.3924619572  -0.5740590020
C    1.5015170971   1.3198972111   1.3990758967
C    0.1600686971  -1.3433800255  -1.4491049950
C    0.9878543609   3.4577583982   2.2682692529
C   -2.0494920480  -0.1822009042  -1.5745066537
C    1.7340907781   4.7136028573   2.6350175627
C   -3.9091056568   0.9963454464  -1.9991401217
C   -3.4217205542   0.2419969397   0.1658034542
C   -4.2880425478   0.9323624711  -0.6637132342
C   -4.3424907404   1.7474488769  -4.2047438687
C   -2.8452584813  -0.5750852514   2.3152713695
H    4.2672301704   1.9121336776   0.4785089706
H   -0.7944320407  -1.0852603022   0.3600592041
H    5.2333361572  -2.1702771612  -1.0062242363
H    3.6107645805  -2.7792245196  -1.3482508174
H    4.3896477594  -3.1297496151   0.2129940948
H    0.4984456196   3.0254156514   3.1423783294
H    0.2240101536   3.6602936047   1.5154369767
H    2.2204417143   5.1638141727   1.7696366296
H    1.0258644735   5.4395056687   3.0336342010
H    2.4854726273   4.5261032180   3.4019168865
H   -5.1956365393   1.3895929017  -0.2978883077
H   -4.3017048506   0.7680515539  -4.6803277078
H   -5.1258733030   2.3382108805  -4.6709247988
H   -3.3868049122   2.2535140989  -4.3363694941
H   -2.7070068389  -1.6081429897   1.9960105388
H   -1.8797927964  -0.0770563075   2.3947753654
H   -3.3263149663  -0.5696719659   3.2892879294
H   -0.7580008976  -0.6141285891  -3.0787020948
*