! 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   -1.3675278563  -0.0072409396  -1.7249010295
O   -1.1960094084  -1.4424520759  -1.8584795071
O   -1.8208714066   0.7607316869  -2.8657385799
O   -2.0536464443  -2.7948492325   1.1852413166
O   -0.4625016524   2.7486589391  -1.1314600040
O   -0.2990900576  -1.4186050385   1.0158449866
N    0.1167656729   0.5495026715  -1.2465954483
N    1.5966676326   2.1364864912  -0.4378721288
N    3.6704940056   1.8762245564   0.4752975809
N    2.4612887025  -0.0143306247  -0.2622393304
C   -2.4677529176   0.3021483309  -0.3690797517
C   -2.4992704900  -0.5546338926   0.7342224144
C   -3.3714310900   1.3450070924  -0.4925516385
C   -3.4640567355  -0.3442061901   1.7093926478
C   -4.3123847941   1.5553826446   0.5048613475
C   -4.3595954419   0.7109902012   1.6002227326
C    0.3536171674   1.8664074287  -0.9528472036
C   -1.4844131198  -1.6254463932   0.9706829177
C    2.6164574161   1.2798797439  -0.0646106595
C    4.6615613297   1.0838870377   0.8667257794
C    3.4440117613  -0.8250105065   0.1410969383
C    4.5821355160  -0.2999021782   0.7188564503
C    5.8655788568   1.7130223807   1.4788914855
C    3.2320119310  -2.2849096289  -0.0555427157
C   -1.1898050762  -3.8900581782   1.5113361103
H   -3.3597546346   1.9882979356  -1.3597927017
H   -3.5107270621  -0.9939933934   2.5726617968
H   -5.0134265505   2.3727318612   0.4120790612
H   -5.0975120409   0.8652755150   2.3751507454
H    1.7643936869   3.1148198159  -0.2448840646
H    5.3887408907  -0.9400024422   1.0468043353
H    5.7778410475   2.7960503478   1.5096869043
H    6.0105572607   1.3460789497   2.4958317738
H    6.7619738857   1.4501101921   0.9161613845
H    4.1065580272  -2.8627400405   0.2348210986
H    2.3799963578  -2.6199031236   0.5390952508
H    2.9992812382  -2.5015590008  -1.0987058871
H   -0.4820722430  -4.0859285463   0.7069771620
H   -1.8385619204  -4.7505918477   1.6398733136
H   -0.6480528322  -3.7023004650   2.4373565589
H    0.8364292593  -0.1326243855  -0.9402337490
*