! 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    2.6953589812   0.6095906744  -1.2355278246
O    2.8035186420   0.5844135400   0.3775486654
O    0.8156457578  -0.8397066423   1.4393841105
O    2.4840607303   1.9645218890  -1.6749593250
O    3.8283796780  -0.1551010250  -1.6667322271
O   -2.3133431680   2.1560525344  -0.6526702224
O   -4.5001220959  -1.8312816089   0.2709208257
O    1.9775012203  -2.3348984319  -1.3748751908
N    1.2792651082  -0.1613394499  -1.5579201126
N   -0.2371152507  -1.9010189883  -1.3537602111
N   -1.2756644688   0.1565150218  -1.0545404575
N   -2.3765155265  -1.8741033509  -0.5735485604
C    1.8060102715   1.2497640244   1.0925561855
C    0.7707014759   0.4856130122   1.6406662275
C    1.8809384991   2.6164516214   1.2792492361
C   -0.2243642453   1.1487418893   2.3547648428
C    0.8894897201   3.2621203885   2.0041688844
C   -0.1628994754   2.5251441914   2.5240346310
C   -0.0168756674  -1.6742008837   2.2468779247
C    1.0843896970  -1.5225826163  -1.4039843033
C   -1.3420178079  -1.1612849429  -0.9743082733
C    0.3894020090  -3.1090945414   2.0303502728
C   -2.3363656157   0.8362713343  -0.6252951990
C   -3.4329739263  -1.1843095320  -0.1627622909
C   -3.4729696757   0.2048065273  -0.1511415530
C   -1.1412293412   2.8204466248  -1.1184030770
C   -4.4689518884  -3.2559414985   0.3346561128
H    2.7140294276   3.1714837733   0.8702508819
H   -1.0524356662   0.6022152143   2.7843340051
H    0.9406920083   4.3312984861   2.1530987258
H   -0.9483769191   3.0193756705   3.0793617540
H   -1.0696110242  -1.5254908639   1.9876199501
H    0.1041503753  -1.4027958808   3.2997360220
H    0.4196196482   0.4165439716  -1.5171082775
H   -0.3654444558  -2.9027337721  -1.2903372481
H    1.4314838966  -3.2737238209   2.3027226036
H   -0.2267002801  -3.7476001816   2.6627358030
H    0.2453993973  -3.4318458151   1.0002150040
H   -4.3325476433   0.7550180560   0.2016759528
H   -0.2760909746   2.5947366046  -0.4954725050
H   -0.9252777443   2.5750904762  -2.1584653082
H   -1.3553530793   3.8825353388  -1.0425572224
H   -3.6752905216  -3.6112374915   0.9911927492
H   -5.4302495954  -3.5507373426   0.7456185913
H   -4.3485355659  -3.7018618563  -0.6517116647
*