! 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   -1.5745101490   0.3001435446   1.5115991423
O   -2.1589060234   1.2633129030   2.4206475327
O   -1.4349996052  -1.0830633117   1.9312684999
O   -1.9894677127  -3.0061422160  -0.5388159963
O   -0.5617644376   2.9146141342   0.5647925927
O   -0.1949929095  -1.6956416677  -0.8081055511
N   -0.0348375215   0.7701072822   1.1214007941
N    1.5480188481   2.1968538339   0.2114740498
N    3.6746317557   1.7736398036  -0.4900533047
N    2.3799452230   0.0385004530   0.4547002652
C   -2.4761942510   0.3292489345  -0.0108686050
C   -2.3664675207  -0.7358794995  -0.9060557989
C   -3.3389104799   1.3861566924  -0.2531276906
C   -3.1423110783  -0.7221866988  -2.0555780756
C   -4.0927666516   1.3939960230  -1.4174066712
C   -3.9942066448   0.3432249201  -2.3142294780
C    0.2537262768   2.0169892651   0.6285556486
C   -1.3863257197  -1.8514786729  -0.7266461640
C    2.5763871883   1.2839068703   0.0586884754
C    4.6762573018   0.9171047300  -0.6784424291
C    3.3672960830  -0.8350928344   0.2543494311
C    4.5551406231  -0.4211988397  -0.3226194525
C    5.9228402713   1.4513887993  -1.2936077993
C    3.1279149772  -2.2393421263   0.6853968404
C   -1.1526626700  -4.1579163145  -0.3721061457
H   -3.4375793505   2.1956384395   0.4553492883
H   -3.0750483970  -1.5383728307  -2.7625751189
H   -4.7619959865   2.2198325682  -1.6131609225
H   -4.5850439366   0.3443886054  -3.2197228538
H    1.7477728777   3.1280853399  -0.1283154152
H    5.3643649637  -1.1168475050  -0.4908148333
H    6.3268576478   2.2651162578  -0.6905254971
H    6.6854601768   0.6824958302  -1.3920241774
H    5.7135522423   1.8585047498  -2.2835506572
H    3.9146295563  -2.9056920008   0.3396358904
H    3.0863411311  -2.2960841796   1.7745841499
H    2.1693573521  -2.5949758864   0.3074013345
H   -0.4939097701  -4.0417603220   0.4881370092
H   -0.5584037062  -4.3481467998  -1.2649973347
H   -1.8270369537  -4.9909356596  -0.2005200217
H    0.7019895885   0.0468756513   1.0125398085
*