! 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    1.8359376483  -0.9214139167   1.5548680986
O    1.8529827864   0.3003706637   2.3276868575
O    2.3649535443  -2.1348741411   2.1342186356
O    1.8127570422   2.5025717204  -1.6309976824
O    0.5480071039   1.5367483793  -0.0532626273
O    0.6768356058  -2.9012842580  -0.2471027775
O   -2.8928180230   1.7942895484   1.8955544516
O   -5.3480765296  -0.0941100660  -1.5600470165
N    3.6444566588  -1.3901899136  -0.4796791356
N    0.2539430915  -1.1491089158   1.1323025817
N    4.1341983492  -0.8715277272  -1.5968186316
N   -1.3674310708  -1.9465554067  -0.3275577215
N   -2.1221176882  -0.0763576650   0.8271711470
N   -3.3587910237  -1.0350503093  -0.9392672078
C    2.6556186719  -0.6267639409   0.0214548298
C    2.5031004933   0.4584810838  -0.8308440702
C    3.4638437504   0.2387828947  -1.8226895007
C    4.2023069979  -2.6453426790  -0.0017608874
C    1.5170354432   1.5409382744  -0.7716549666
C   -0.0929819250  -2.0561090638   0.1624362218
C    0.9101967064   3.6210254343  -1.7392535403
C   -2.3204366367  -0.9662257230  -0.1280663164
C    1.0959937266   4.6225276708  -0.6244513417
C   -3.0467309994   0.8687576817   0.9645117263
C   -4.2792787392  -0.0937600273  -0.7815699211
C   -4.1784538816   0.9146198384   0.1693426626
C   -1.7264737235   1.7669480478   2.7178975859
C   -5.4811316402  -1.1055426466  -2.5570402216
H    3.6798337961   0.8386340921  -2.6915395252
H   -0.4148658453  -0.3861759188   1.3197578611
H    4.7355909426  -2.5051760373   0.9335052556
H    4.9009093674  -2.9817835054  -0.7591988900
H    3.4235258158  -3.3904058113   0.1197974035
H   -0.1191723064   3.2635485415  -1.7878989448
H    1.1549853679   4.0686521216  -2.7002393974
H    2.1296794330   4.9630112499  -0.5633303398
H    0.4726756930   5.4928300473  -0.8313155895
H    0.7998031860   4.2258564663   0.3451057593
H   -4.9314308721   1.6805258111   0.2809878319
H   -0.8229913881   1.9336633740   2.1327036356
H   -1.8464045939   2.5843777726   3.4229295422
H   -1.6445940647   0.8323069069   3.2723317804
H   -4.6606843116  -1.0770716452  -3.2730272856
H   -5.5422231040  -2.0999136005  -2.1162481458
H   -6.4119545374  -0.8860976867  -3.0722023963
H   -1.5887113165  -2.6179747662  -1.0514123549
*