! 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    1.7739231585  -0.8939768553  -1.4671742973
O    2.2215203620  -2.1571785641  -2.0070454285
O    1.8020484805   0.2831182711  -2.3052437375
O    2.2024445176   2.7567099914   1.4086013182
O    0.7694115930   1.7793431178  -0.0052291827
O    0.6108448109  -2.7679815812   0.4456714379
O   -3.0272116995   1.7313647803  -1.9907723837
O   -5.7607123159  -0.4911248928   1.0293029479
N    3.6299611459  -1.3661496302   0.5233993795
N    0.2100451354  -1.0273703600  -0.9534738818
N    4.2082367110  -0.8116116011   1.5788790957
N   -1.4654780295  -1.8850736912   0.4064056191
N   -2.2222400119  -0.0587592663  -0.8159802492
N   -3.6100796616  -1.1997701310   0.7144828602
C    2.6857656154  -0.5599802568   0.0033482965
C    2.6622729498   0.5940283022   0.7742145099
C    3.6441698796   0.3666324147   1.7429059253
C    4.0665016097  -2.6923776008   0.1183021189
C    1.7743080133   1.7536545879   0.6641214025
C   -0.1615841998  -1.9481610426  -0.0086649060
C    1.4034389592   3.9553340970   1.4439427611
C   -2.4723518292  -1.0000622360   0.0767864580
C    2.1350071049   4.9708666266   2.2809600897
C   -3.2189788239   0.7743804667  -1.0998218273
C   -4.5924490092  -0.3577594349   0.4249030545
C   -4.4594769697   0.6755732520  -0.4944977935
C   -1.7569774101   1.8377061693  -2.6327501005
C   -5.9364318980  -1.5428685602   1.9765432387
H    3.9470036418   1.0079301543   2.5544078905
H   -0.4645540211  -0.2855385492  -1.1928938856
H    4.5819181850  -2.6591651232  -0.8367859556
H    3.2255358751  -3.3743837552   0.0644609104
H    4.7562486714  -3.0375741662   0.8799503048
H    0.4261501542   3.7241912382   1.8709796881
H    1.2532943054   4.3234465308   0.4282277734
H    1.5402781906   5.8826721329   2.3258942040
H    2.2864066161   4.6220431176   3.3020776645
H    3.1028368208   5.2260959809   1.8500991159
H   -5.2686337600   1.3531304072  -0.7231342987
H   -1.8479863424   2.6692701243  -3.3256083734
H   -0.9648136315   2.0582024012  -1.9185351531
H   -1.5132448279   0.9359514464  -3.1945775323
H   -6.9568459681  -1.4439737009   2.3356531928
H   -5.8121580286  -2.5229698821   1.5176071691
H   -5.2502513866  -1.4476440012   2.8171121976
H   -1.7109952638  -2.5748068229   1.1044659334
*