! 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   -1.5727389072   0.3332318524   1.5364958373
O   -2.1733961464   1.3038994503   2.4268090903
O   -1.4287816456  -1.0439270269   1.9735477333
O   -1.9281682506  -3.0082229808  -0.6214258219
O   -0.5675563084   2.9309684929   0.5331114853
O   -0.1586345349  -1.6426407549  -0.7277284379
N   -0.0304443937   0.8085129849   1.1586949102
N    1.5440598104   2.2077293473   0.1945517760
N    3.6471089490   1.7477128773  -0.5573859282
N    2.3951152177   0.0716001574   0.5401839210
C   -2.4648147329   0.3408814622   0.0061072065
C   -2.3503576716  -0.7324956687  -0.8789339386
C   -3.3448773558   1.3829720362  -0.2385378639
C   -3.1443337376  -0.7429165156  -2.0166453458
C   -4.1129775615   1.3681536274  -1.3933602415
C   -4.0146469106   0.3068160064  -2.2768372268
C    0.2522440867   2.0390814520   0.6252050349
C   -1.3479980638  -1.8290207176  -0.7111612789
C    2.5693738290   1.2880881312   0.0630908898
C    4.6399908161   0.8840748531  -0.7351167372
C    3.3787987080  -0.8133709904   0.3518676875
C    4.5373060472  -0.4346574184  -0.2958884300
C    5.8731260400   1.3611840614  -1.4218851786
C    3.1548248302  -2.1888723338   0.8743582615
C   -1.0695584815  -4.1516725336  -0.5314170335
H   -3.4478994220   2.1980208211   0.4623549809
H   -3.0763208295  -1.5658899474  -2.7151264010
H   -4.7951514334   2.1829470570  -1.5905153919
H   -4.6189319696   0.2879649665  -3.1730765325
H    1.7361074179   3.1220899790  -0.1923224031
H    5.3429849719  -1.1368939272  -0.4563020631
H    5.7686022311   2.3885324440  -1.7613771362
H    6.7289653312   1.3034371231  -0.7477538222
H    6.1023572452   0.7291382882  -2.2802452719
H    3.0874128578  -2.1723964845   1.9632157022
H    2.2110508566  -2.5861254195   0.4995805125
H    3.9589331139  -2.8638456872   0.5913579647
H   -0.4152138316  -4.0854684384   0.3367613417
H   -0.4699200704  -4.2646990469  -1.4334106330
H   -1.7274187050  -5.0081553686  -0.4233445592
H    0.7122523558   0.0874757224   1.0843445644
*