! 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    1.2163684007  -2.7709408304  -0.5243022515
O    0.1834903015  -3.4266161384  -1.3085600274
O    2.2518754623  -3.5754529463   0.0913571456
O    3.4852237573   0.8763698544  -0.5900444186
O    2.1758841616   2.0646738078   0.7662188057
O    2.1421715010  -1.0966293594   1.7669510311
O   -3.6412845848  -0.6203342013  -0.5735198932
O   -2.9192671457   3.2989208382   1.8032620441
N    0.3535252492  -1.9453063138   0.6427172942
N    0.1384958263  -0.0815902370   2.0145538938
N   -1.7733120180  -0.3942818394   0.7284681190
N   -1.3998471951   1.5965127030   1.9383145374
C    2.0064861628  -1.4747891606  -1.5101045027
C    1.0790930204  -0.3169065920  -1.7333854669
C    1.1787635533   0.9103263423  -1.0557754446
C   -0.0036257433  -0.5169782267  -2.5872922156
C    0.1695048551   1.8618271907  -1.2060561387
C   -0.9854449177   0.4465293152  -2.7502588401
C   -0.9082286651   1.6361795077  -2.0436323686
C    2.3137484933   1.3307301943  -0.1827762946
C    0.9619291859  -1.0473457111   1.4874260182
C   -1.0676440882   0.3892444060   1.5251651073
C   -2.9063406841   0.1086495385   0.2482212875
C   -2.5353224260   2.0818941444   1.4558813167
C   -3.3537231348   1.3742034560   0.5845419008
C    4.6298627750   1.2003641875   0.2060076183
C   -3.2073050393  -1.9352793265  -0.9130405217
C   -2.0635874443   4.0842150984   2.6308793591
H    2.2680493075  -1.9737868147  -2.4460178613
H    2.9303984045  -1.2257546987  -0.9996418258
H   -0.0816746527  -1.4453160908  -3.1371878115
H   -0.6311575753  -1.7366351067   0.4116144752
H    0.2433337367   2.8017648604  -0.6767937736
H   -1.8107618074   0.2622951644  -3.4244812562
H   -1.6739835596   2.3914073159  -2.1525492937
H    0.6235039360   0.5744648658   2.6123819148
H   -4.2728830577   1.7843026620   0.1927089668
H    5.4705613454   0.7071166850  -0.2722246139
H    4.8047484067   2.2754587663   0.2260929793
H    4.5223096553   0.8271645141   1.2240922611
H   -2.2653941420  -1.9192351579  -1.4610940110
H   -3.1105715384  -2.5696232625  -0.0320897645
H   -3.9801889979  -2.3420968973  -1.5587633111
H   -1.9273407623   3.6351354550   3.6138693906
H   -1.0897360781   4.2406748467   2.1676356807
H   -2.5633541805   5.0423600142   2.7424450049
*