! 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    1.3467115726  -1.9032832641   0.9703035230
O    0.9484315840  -1.4754382631   2.2925987715
O    1.7711655604  -3.2666490988   0.7531424329
O    2.1213776414   2.6085374102   1.4414031051
O    0.4387658639   1.2002016782   0.9846964318
O    1.0957552957  -2.1365918909  -1.9278808042
O   -4.4694444867   1.3482861306  -3.2481991092
O   -3.5234172392   0.6396383803   1.3084554629
N    3.8018681860  -1.2104518022  -0.1073016391
N    0.0492872235  -1.5633878244   0.0027451509
N    4.5968041016  -0.1731533353  -0.3239686024
N   -0.9013199393  -1.0959690899  -2.0654813435
N   -2.7278132780   0.1391709012  -2.6056678328
N   -2.2093251457  -0.2529693704  -0.3356373937
C    2.6197984888  -0.8209439874   0.4073825996
C    2.6673773615   0.5586667244   0.5428966776
C    3.9359047361   0.8979463154   0.0656374733
C    4.2953722355  -2.5381622519  -0.4342215830
C    1.6155250008   1.4648673793   1.0128452440
C    0.1453128710  -1.6317499698  -1.3643265186
C    1.2101179115   3.6061902267   1.9442067454
C   -1.9971616055  -0.3692014061  -1.6390446539
C    0.7747090390   3.3114208828   3.3601686472
C   -3.7816111403   0.8599718222  -2.2270910550
C   -3.2560900653   0.4724935120   0.0268634617
C   -4.1055809406   1.0728667701  -0.8967032765
C   -5.6109119046   2.1551711129  -2.9834809176
C   -2.6595039453   0.0566656982   2.2839946580
H    4.3773188341   1.8769293275  -0.0259014525
H   -0.7125718752  -0.9906947094   0.3948387991
H    3.6307162442  -3.0358136012  -1.1323490839
H    4.4169139198  -3.1401557443   0.4606544028
H    5.2641209267  -2.4023840932  -0.9008347531
H    0.3555295551   3.7038044987   1.2737587937
H    1.7768704370   4.5340898271   1.9019243640
H    0.1524276687   4.1331244656   3.7139409835
H    0.1867638210   2.3980318112   3.4326732206
H    1.6300917784   3.2300223569   4.0305007726
H   -4.9501587696   1.6592015905  -0.5689681798
H   -5.3430212591   3.0578025116  -2.4323576591
H   -6.0114051826   2.4391107084  -3.9523421036
H   -6.3733968893   1.6026712192  -2.4327207018
H   -3.0927962863   0.3123680193   3.2465184796
H   -2.6195689296  -1.0283421646   2.1904326573
H   -1.6548370013   0.4725167238   2.2242730940
H   -0.8000917607  -1.1634875094  -3.0698986825
*