! 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    1.7025805625   0.3120787913  -0.7442866781
O    2.1741165619   1.6572950606  -0.4746095163
O    1.5589909678  -0.1472590489  -2.1122942034
O    4.5368690293   0.5611891227  -1.5962820960
O    5.5357050325   1.3055367853   0.2647912697
O   -5.9931819700   0.5705524111   0.8251069613
O    0.6916949107   0.8469978929   1.9915529837
N    0.1843029775   0.1221956189  -0.1024611833
N   -1.4833679751   0.5705990279   1.4505332874
N   -2.3634116278  -0.0517913640  -0.6016878663
N   -3.7451176660   0.5730665741   1.1980445998
N   -4.7107033757  -0.0236552227  -0.8757955097
N   -3.3216933965  -0.6241804694  -2.5920221742
C    2.7018019529  -0.8216637391   0.1927136904
C    4.0611024875  -0.5604309417   0.3737411244
C    2.1073913991  -1.9310968752   0.7707264793
C    4.8024386490  -1.4055040082   1.1873442081
C    2.8708946468  -2.7853509403   1.5530103723
C    4.2116991763  -2.5163129962   1.7713084517
C    4.7836556737   0.5538795375  -0.3021846382
C   -0.1376177122   0.5407152086   1.1629487320
C   -2.5672952618   0.3504502718   0.6361660342
C   -3.4740018105  -0.2267027146  -1.3362513879
C   -4.7713179075   0.3685237742   0.3811432396
C   -6.2001110105   1.0118848575   2.1773446385
C    5.0809185007   1.6331912915  -2.3715462792
C   -7.6807672913   1.2236942121   2.3606755973
C   -2.0384885167  -0.8628713228  -3.2094909656
H    1.0542396013  -2.1348816404   0.6362328073
H   -0.6008016848  -0.1077174500  -0.7379493486
H    5.8540866975  -1.2087663692   1.3460986038
H    2.4064063223  -3.6522031011   2.0013015044
H    4.8039673198  -3.1718590823   2.3942059974
H   -5.8247180800   0.2580122334   2.8708773330
H   -5.6514236885   1.9378763057   2.3525325379
H   -4.1566685110  -0.7462599441  -3.1403371302
H    6.1693909067   1.6041947480  -2.3726404575
H    4.7149338188   1.4831997720  -3.3822039757
H    4.7401073674   2.5995483519  -2.0021797000
H   -7.8654371190   1.5539794728   3.3824680957
H   -8.0644418402   1.9915105816   1.6888042138
H   -8.2446478782   0.3047072102   2.2011485942
H   -2.2130451769  -1.1826354970  -4.2320089264
H   -1.4824898252  -1.6502175073  -2.7010617098
H   -1.4266657708   0.0387613240  -3.2397980746
H   -1.7019002486   0.8666473677   2.3931583918
*