! 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   -1.4912892196   1.0609091914   1.2237364770
O   -2.0077268725  -0.1194241649  -2.3155980681
N   -1.7052475285  -0.0422714746  -0.0443297410
C    2.2126726755  -2.1659411512  -0.7032483773
C    0.7756429168  -1.6795985059  -0.8707874779
C    3.0608831576  -1.4612919852   0.3558790844
C   -0.0812036243  -1.8819724444   0.3718246997
C    3.3305579933   0.0258071994   0.0990084327
C   -1.5345327151  -1.4653121788   0.2006616653
C    2.3065587631   1.0139965293   0.6584302561
C    2.2412324563   1.0352768120   2.1781873839
C   -1.8625156891   0.5285719655  -1.2810809436
C   -1.8342995626   1.9743778443  -1.1342147508
C   -1.6376877644   2.3721384407   0.1329867416
H    2.7228373626  -2.0768498775  -1.6673855297
H    2.1923466048  -3.2365465336  -0.4748030003
H    0.3221662848  -2.2257115588  -1.7032622062
H    0.7743552458  -0.6283912009  -1.1708574417
H    4.0208782045  -1.9828423174   0.3919105737
H    2.6248459233  -1.6064299413   1.3488043029
H    0.3472709727  -1.3547999154   1.2300631612
H   -0.0826205091  -2.9416962949   0.6429882693
H    3.4313860126   0.1848085631  -0.9798748684
H    4.3047921051   0.2854150883   0.5251178997
H   -2.1137332237  -1.7347281683   1.0850184080
H   -1.9907329675  -1.9849242005  -0.6413418435
H    2.5690491664   2.0148232488   0.3041672827
H    1.3113855735   0.8120875631   0.2553385823
H    1.9199823981   0.0780424878   2.5923046030
H    3.2171451224   1.2672990185   2.6110758222
H    1.5370338801   1.7889203966   2.5327458962
H   -1.9554485247   2.6412999956  -1.9740961603
H   -1.5782856604   3.3834409179   0.5076868418
*