! 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    1.8651092020  -1.9488907013   0.7535452640
O    1.7715076698  -1.7007801319   2.1735553703
O    2.4697244594  -3.1742263454   0.2874772939
O    0.9126696645   2.5885844141   0.0632270010
O    0.4245474598   0.8588293706   1.3921668732
O    0.9111873296  -2.0334043346  -2.0079283024
O   -2.9480822078  -0.1867656494   2.5845347240
O   -4.5576219837   1.8474954828  -1.2617298890
N    3.8065789698  -0.6873273694  -0.7536060983
N    0.3178250033  -1.8247108167   0.1743848755
N    4.1734984577   0.4890452040  -1.2427771578
N   -1.0944766671  -1.1124799812  -1.5328651087
N   -2.0418246375  -0.7039213316   0.5476401818
N   -2.8315904449   0.3543474007  -1.4087674848
C    2.6758171325  -0.5877179566  -0.0325116158
C    2.2873999614   0.7458319353  -0.0635925903
C    3.2690711418   1.3595095703  -0.8480442242
C    4.6113858619  -1.8517454792  -1.0819583555
C    1.1186849886   1.3784639326   0.5511082940
C    0.0958184731  -1.6902828879  -1.1778625396
C   -0.2332678103   3.3150449520   0.5452586429
C   -2.0289032861  -0.4586187653  -0.7491641155
C   -0.2626406211   4.6460369358  -0.1583231830
C   -2.9123133483  -0.0113807957   1.2759221123
C   -3.7171782079   1.0141292664  -0.6735492727
C   -3.8018007749   0.8845340547   0.7074076212
C   -2.0343218572  -1.0984207348   3.1924343126
C   -4.4782118033   2.0348156921  -2.6730082596
H    3.3547286641   2.3983378488  -1.1222421809
H   -0.4087347945  -1.4557489470   0.8061903745
H    4.0483830774  -2.5467342734  -1.6974265386
H    4.9653540793  -2.3485352189  -0.1843682548
H    5.4652929639  -1.4913028957  -1.6438017829
H   -0.1598961219   3.4428452527   1.6262387647
H   -1.1389550293   2.7397468616   0.3361811299
H    0.6215291118   5.2410093752   0.0701669224
H   -0.3376193907   4.5302951568  -1.2394725092
H   -1.1356621947   5.2038193841   0.1788001768
H   -4.5163532441   1.4403535063   1.2963172137
H   -1.0003856193  -0.7821394707   3.0559800496
H   -2.2667876476  -1.0812513244   4.2533278370
H   -2.1648683899  -2.1130134555   2.8171856805
H   -3.5108107660   2.4370350668  -2.9723165872
H   -4.6678400907   1.1090933490  -3.2148606186
H   -5.2540494427   2.7554649776  -2.9153856625
H   -1.2018056544  -0.9751438297  -2.5296284360
*