! 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   -2.2101546745  -0.4093027357  -0.1163026812
O   -0.6500356798  -0.5744192633  -0.6107682785
O   -2.8837215798   0.4887960308  -1.0194276694
O   -2.1941457214  -0.1534895173   1.3030354948
N    2.0931812096   2.2909040456   0.1337201217
N   -0.1548486887   1.6023199174  -0.1218790159
N   -2.7367963464  -1.9249876631  -0.3835838320
N    0.3680766035   3.7842601116   0.3560330300
C    2.0415481503  -1.4090089745  -0.6483661222
C    2.0197391421  -2.2576362050   0.6256709783
C    1.6118043451   0.0072340270  -0.4033899891
C    2.4218967344  -3.7109636452   0.3981197416
C    2.4992212417   1.0546096917  -0.1270142993
C    0.2820571843   0.3949696226  -0.3621014001
C    3.8653311037  -3.8885979880  -0.0505527803
C    0.7772103030   2.5239752935   0.1257054870
C    3.9740763778   0.8112447988  -0.1083879959
C   -1.0143554564   4.1462591716   0.5886767418
C   -2.1674041614  -2.9737923350   0.4619975472
C   -2.8898515995  -2.3350092808  -1.7795191026
C   -1.5534537254   3.7171932724   1.9428823969
H    3.0433030581  -1.4103825254  -1.0805115850
H    1.3991460366  -1.8738426208  -1.4004295164
H    1.0150114786  -2.2262957241   1.0569218726
H    2.6825895560  -1.8090177532   1.3729291977
H    2.2674539301  -4.2644629661   1.3277509274
H    1.7487583010  -4.1625177615  -0.3375207884
H    4.0535073987  -3.4440439608  -1.0287060946
H    4.5572275970  -3.4290216535   0.6584660633
H    4.1271199415  -4.9449417904  -0.1241919721
H    4.2360619551  -0.0036788538   0.5679652661
H    4.5076946475   1.7034718624   0.2089294441
H    4.3377215951   0.5319973488  -1.0989769043
H    1.0777364244   4.4278543104   0.6650542932
H   -1.0761176030   5.2291667938   0.4902815570
H   -1.6310566916   3.7262634700  -0.2051990227
H   -1.1838844185  -3.2960311216   0.1132548059
H   -2.8396814070  -3.8276630891   0.4255207791
H   -2.0984617350  -2.6553077525   1.4972712068
H   -3.5389828195  -3.2073002157  -1.7953775291
H   -3.3678450192  -1.5597095817  -2.3693511006
H   -1.9367585277  -2.6051475876  -2.2384293289
H   -1.5479882776   2.6327236290   2.0471957921
H   -2.5839271078   4.0562671903   2.0574115331
H   -0.9701629848   4.1465764644   2.7581553738
*