! 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    1.9112496188   0.1562196016   1.6506946163
O    2.3643855983  -0.2555697452   2.9624137227
O    1.9338541641   1.5633503860   1.2919026300
O    2.5125931071   1.6900923355  -2.0040437743
O    0.6820902184   0.5559678032  -1.3966914290
O   -2.7407191330   2.3814472301  -0.2441399300
O    0.6286195629  -2.4993362892   1.8413184813
N    0.3224138904  -0.2818092127   1.4565462969
N   -1.3597950952  -1.8198902539   1.0160330351
N   -3.3573947783  -1.5317469466  -0.0260943021
N   -2.0077695872   0.3375322211   0.4482664449
N   -4.0526866502   0.6453763986  -0.6708490000
N   -5.3669296021  -1.1625677927  -1.0798087840
C    2.8280086638  -0.7489390589   0.4322830229
C    2.8227446892  -0.3421973272  -0.9034887450
C    3.6401816898  -1.7859957739   0.8617206236
C    3.6561453171  -0.9925115553  -1.8013952861
C    4.4495323454  -2.4417520746  -0.0543581031
C    4.4601597674  -2.0428155830  -1.3797708753
C    1.8795523278   0.6843851005  -1.4383194721
C   -0.0806475693  -1.5887553551   1.4680647404
C   -2.2764991915  -0.9623964643   0.4552456534
C   -4.2360241806  -0.6820912176  -0.5782554754
C   -2.9315637432   1.0825054753  -0.1498365604
C   -1.5304779169   2.9621860208   0.2702427665
C    1.7099789885   2.7036682107  -2.6210057890
C   -1.5511237060   4.4306377900  -0.0665275859
C   -5.7650265393  -2.5482029648  -1.1174724702
H    3.6572004991  -2.0829474379   1.8998838081
H   -0.3257886324   0.4014687997   1.0324715266
H    3.6686644168  -0.6933300528  -2.8407513676
H    5.0774298467  -3.2565864267   0.2770730754
H    5.0968432980  -2.5459487690  -2.0941246451
H   -1.4786276206   2.8110970567   1.3500764173
H   -0.6687452187   2.4754862364  -0.1884143669
H   -5.9893152425  -0.4888847528  -1.4966436350
H    1.0958577704   3.2204054351  -1.8833846043
H    2.4086230423   3.4074491389  -3.0613714040
H    1.0731623574   2.2869893249  -3.3997071580
H   -2.4026125390   4.9370462172   0.3876807891
H   -0.6440984872   4.8946148990   0.3198511853
H   -1.5789322993   4.5964942388  -1.1435358811
H   -5.8243956697  -2.9063485253  -2.1450477302
H   -6.7429118985  -2.6726626554  -0.6552106656
H   -5.0512640770  -3.1622957802  -0.5807506196
H   -1.6310793849  -2.7946329301   1.0228274929
*