! 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   -2.0430268363   0.1966052645   1.6900326680
O    4.6723225442  -0.1612155557  -1.0013962213
O   -2.7721712114   1.4496686717   1.7205150909
O   -1.9195688467  -0.5909869947   2.8958334852
O    1.2225309287   2.5241807078   0.2896867377
O    0.2763111359  -1.4987783493   1.0196015378
O   -2.0761463685   1.6745474691  -1.1141064898
O   -4.3003468640   1.7886909099  -1.3219283935
N    3.1601244518   1.4714937464  -0.4481974673
N    1.5882224781   0.2136431129   0.3136892761
N   -0.5118412482   0.6265795942   1.1724256810
N    2.6010066426  -0.6412424824  -0.0554754481
C   -2.7145291395  -0.8328064108   0.4120793162
C    3.5080943934   0.1503681334  -0.5035939055
C   -3.2915939329  -0.2778115215  -0.7325716025
C    1.9061285202   1.5383293708   0.0777409532
C    0.4272228370  -0.3144001466   0.8576244161
C    5.0263834196  -1.5591343291  -1.0654179179
C   -2.7616993292  -2.1984291645   0.6478766588
C    5.5137692923  -2.0938862942   0.2645784589
C    3.9585496616   2.5970592860  -0.8845043110
C   -3.9208895769  -1.1243661007  -1.6343181836
C   -3.3691320155  -3.0308899559  -0.2792901243
C   -3.9473105907  -2.4943739006  -1.4169294406
C   -3.2942505890   1.1775668786  -1.0658958653
C    5.9137918723  -3.5557126633   0.1276597926
C   -1.9450144677   3.0733406171  -1.3933301410
H   -0.3467312680   1.6114461580   0.9579826418
H    5.8174949996  -1.6000832534  -1.8119950347
H    4.1760486625  -2.1308626065  -1.4428244150
H   -2.3404562008  -2.6200816465   1.5481051312
H    6.3681154915  -1.5029109105   0.6013967896
H    4.7340367509  -1.9975813516   1.0221047207
H    3.4122970160   3.5105465325  -0.6719747189
H    4.9024871780   2.6231518206  -0.3465804688
H    4.1459170806   2.5418649912  -1.9538355273
H   -4.3813849486  -0.7135234134  -2.5224850711
H   -3.3979435110  -4.0962312384  -0.0996815030
H   -4.4290123228  -3.1394392866  -2.1384306342
H    6.7102729081  -3.6877452284  -0.6064243641
H    6.2748579929  -3.9470531429   1.0781432935
H    5.0696163691  -4.1734647391  -0.1825233435
H   -2.3416555641   3.3160474052  -2.3779400777
H   -0.8802835563   3.2820449279  -1.3729350590
H   -2.4478799837   3.6742346183  -0.6366164682
*