! 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   -1.7058485235  -1.7371541349  -0.1747466783
S   -3.5800052131   2.0788440594   0.2780118251
O   -2.3114322347  -2.8107921896   0.5837762050
O   -1.5417457660  -1.8836311691  -1.6053098885
O   -1.3894732612   2.7801672537  -1.3243044438
O   -0.8192404551  -1.0587285618   2.5438814615
O   -0.2941591134   0.8274727478  -1.3834001560
O    3.3959201212  -0.8027353557  -2.1239936005
N   -0.1742867645  -1.4573821996   0.4035279319
N    1.2996531523  -0.5475367616   1.9579312631
N    3.3983339876   0.2921637552   1.6776555047
N    2.3013124787  -0.7337061463  -0.1300069068
N    4.4538855251   0.1618167156  -0.4217230132
C   -2.6288034233  -0.2757211293   0.1944479736
C   -2.3689573477   0.9965470151  -0.2594474321
C   -3.8051946997  -0.3650982060   0.9714659366
C   -4.4203393547   0.8452541529   1.0890525937
C    0.0372579705  -1.0300529544   1.6869964523
C   -1.2376112120   1.4978984484  -1.0508950519
C    2.3672173180  -0.3264458238   1.1285948777
C    4.4224621079   0.5126941697   0.8566485849
C    3.3678938936  -0.4560242971  -0.8600673650
C    5.6209609097   1.1791829842   1.4251036385
C   -0.3361530301   3.4322880499  -2.0416900309
C    2.2556728738  -1.4502484700  -2.6941751752
H   -4.1824006752  -1.2709718507   1.4184989733
H    0.5705184144  -1.2834331054  -0.2840589402
H   -5.3315873031   1.0636472568   1.6242113018
H    6.2467640916   0.4306329763   1.9163925964
H    6.2159103223   1.6549165389   0.6502480266
H    5.3421389471   1.9133005958   2.1777060754
H   -0.1704957661   2.9654604506  -3.0114213798
H   -0.6658648145   4.4564438533  -2.1841828875
H    0.5896137179   3.4249478496  -1.4674963341
H    2.0489432716  -2.4003138002  -2.2026984360
H    2.5151445406  -1.6353179037  -3.7321821339
H    1.3763432486  -0.8091175931  -2.6547925972
H    1.4253169724  -0.2336281031   2.9121241427
*