! 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   -2.3032087699  -1.5384522794  -0.2448361768
O   -1.5696759132   0.9183021800   1.1608149755
O   -2.1333773794  -2.0464968219   1.1043080297
O   -2.8948336575  -2.4017649671  -1.2478775469
O    1.2061928150   1.8087722554   1.5143507717
O   -1.3285004756  -0.0344645213  -2.6027946886
O    2.9108169896  -2.0372399980   1.5872429475
O    5.2640880279   0.5880655868  -1.1031886443
N   -0.7525253016  -1.1432953835  -0.7092737130
N    0.8190513739   0.0717012247  -1.9156042885
N    3.0403559810   0.3814353051  -1.5428807672
N    1.8034362557  -1.0210540007  -0.1192166365
N    4.1145195066  -0.7590589029   0.2259132381
C   -3.1935439683  -0.0217498223  -0.2317655304
C   -2.7437361807   1.0580949794   0.5417868294
C   -4.3804198559   0.0479375925  -0.9482760214
C   -3.5324089312   2.2056557773   0.5905475494
C   -1.1243084340   1.9613143478   2.0232187057
C   -5.1508030624   1.1953696288  -0.8940795727
C   -4.7205939684   2.2633289233  -0.1208076027
C    0.2511870956   1.6395282010   2.5336994496
C   -0.4878016414  -0.3605334521  -1.7930362930
C    1.9180807117  -0.2021269304  -1.1533213744
C    2.5168682962   1.8052406026   2.0252492216
C    2.9315626363  -1.2517818984   0.5365917472
C    4.0975818215   0.0634593062  -0.8133865567
C    1.6664111685  -2.6002070851   2.0078417591
C    5.3658137683   1.5041999973  -2.1953280756
H   -4.7064865502  -0.7892976780  -1.5482923889
H   -3.2343240422   3.0615621504   1.1782953135
H    0.0074588368  -1.3095094617  -0.0390136485
H   -1.8055728352   2.0542061210   2.8731133761
H   -1.1038225168   2.9186542783   1.4949790989
H   -6.0758366492   1.2524507578  -1.4494013614
H   -5.3149943875   3.1653997429  -0.0672910312
H    0.4444022189   2.3277823538   3.3672669441
H    0.2823323164   0.6228795453   2.9501939394
H    0.9832271720   0.6713299648  -2.7143566226
H    2.7775912395   0.8557065864   2.5065882584
H    3.2059990679   1.9848845778   1.2010852496
H    2.6676996986   2.5999372272   2.7657517394
H    0.9552989063  -1.8250881363   2.2955639829
H    1.8990591669  -3.2044779264   2.8791724313
H    1.2336242962  -3.2363822766   1.2369218132
H    5.0962964499   1.0324364940  -3.1387326063
H    6.4091340190   1.8029281108  -2.2269535223
H    4.7442226794   2.3840463650  -2.0365652170
*