! 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    2.5121980153  -1.0668343732   1.3629935146
O    3.1523348480  -2.3606734488   1.4843876616
O    2.6274244603  -0.1081113146   2.4472992367
O    1.6610034491  -0.7734413622  -2.7342218653
O   -0.4972172873  -0.3655933994  -2.3480446083
O    0.8706400428  -3.0322631983  -0.2456021567
O   -4.9488989721   0.3067505895  -0.6393233936
O   -1.6703844022   2.1732689972   2.0662856113
N    0.8663486542  -1.2539627737   1.1823917147
N   -1.0884646236  -1.9895753273   0.1783118478
N   -3.0315168518  -0.8625655592  -0.2121125730
N   -1.3813730033   0.0858629157   1.1797712770
C    3.0543365688  -0.3001447948  -0.1759922028
C    2.2701807787   0.9457121255  -0.4530747297
C    1.1318178223   0.9869340046  -1.2723930660
C    2.6309722674   2.0986142965   0.2403751951
C    0.3572423396   2.1445641903  -1.3211740420
C    1.8803084795   3.2597100063   0.1503796017
C    0.7251731117   3.2767855737  -0.6156844420
C    0.6692656922  -0.1242793484  -2.1504286226
C    0.2709499643  -2.1479390540   0.3290768968
C   -1.8595627607  -0.8621497084   0.3925076423
C   -3.7662916793   0.2289868192  -0.0524664392
C   -2.1206843819   1.1818091325   1.3166684454
C   -3.3533712357   1.3200586729   0.7039762632
C    1.3208084182  -1.8619097919  -3.6000366458
C   -5.3835225813  -0.7705425020  -1.4663320752
C   -0.4187011923   2.0211239154   2.7314225202
H    2.9948224790  -1.0681519358  -0.9421208304
H    4.1117912423  -0.0822040295  -0.0102416269
H    3.5151651879   2.0864429208   0.8636691969
H    0.2633367348  -0.4926779839   1.5334454582
H   -0.5325348451   2.1657500131  -1.9354240633
H    2.1882603468   4.1416023970   0.6951727431
H    0.1185598144   4.1696743966  -0.6758242021
H   -1.4969604894  -2.6509721617  -0.4693559661
H   -3.9570449355   2.2085832189   0.8152299271
H    0.8011103511  -2.6505906680  -3.0576494439
H    0.7078053319  -1.5248106332  -4.4346548247
H    2.2642975864  -2.2442751261  -3.9768844228
H   -5.4903496485  -1.6959241001  -0.9017454535
H   -6.3554691613  -0.4714615980  -1.8484091035
H   -4.7048012757  -0.9337127589  -2.3027849230
H   -0.2531283110   2.9527451023   3.2650057443
H   -0.4432193856   1.2009225788   3.4492060335
H    0.3999014845   1.8726742769   2.0278210048
*