! 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    2.2971291205   1.8080100557  -0.1175910257
O    2.8356671667   0.2878941382  -0.2302787521
O    0.8144052405  -1.3879507762   0.1099255891
O    2.6903513237   2.2007605611   1.2080626318
O    2.7126851358   2.5454484997  -1.2784070055
O   -1.1489756856   0.4322621944   3.6609021188
O   -4.8079987527  -1.1260777078   1.2680508867
O    0.1869862774   1.6948546360  -2.3409745113
N    0.6627143577   1.6594121517  -0.0943934656
N   -1.4019336174   0.9932992333  -0.9064551191
N   -1.2685342013   0.7525487198   1.4008934996
N   -3.1123346163  -0.0539068244   0.1711503048
C    2.4133060210  -0.4717624581  -1.3214557183
C    1.3535744204  -1.3619553721  -1.1194344305
C    3.0510265631  -0.3526217385  -2.5394415287
C    0.9270224132  -2.1198347527  -2.2067700969
C    2.6233299810  -1.1239399508  -3.6094352420
C    1.5579847063  -1.9934737267  -3.4365111291
C   -0.1117853821  -2.4200824800   0.4476330218
C   -0.1439767727   1.4635789673  -1.2022955574
C   -1.9414796975   0.5436310074   0.2822724693
C    0.5498473054  -3.7677795225   0.6298251025
C   -1.8026885494   0.2784965026   2.5229653198
C   -3.6415638258  -0.5072342515   1.3002642351
C   -3.0221277942  -0.3741565496   2.5381307203
C    0.1527915067   1.0155569510   3.6340199936
C   -5.4623716172  -1.3161462644   0.0150707909
H    3.8830781674   0.3296598154  -2.6486948857
H    0.1029523489  -2.8130053411  -2.1119061601
H    3.1186287690  -1.0420715335  -4.5665990367
H    1.2091285501  -2.5938091537  -4.2658282854
H   -0.9210366252  -2.4686821090  -0.2859759125
H   -0.5502221446  -2.0990705572   1.3915649746
H    0.2354122655   1.3813384042   0.8108472870
H   -1.9853113555   0.8498598027  -1.7206003316
H   -0.2012691247  -4.4882941877   0.9540291350
H    0.9970010377  -4.1508339131  -0.2871037940
H    1.3228959689  -3.7229495980   1.3968021951
H   -3.4579239663  -0.7620650901   3.4468260062
H    0.8453379542   0.4161317687   3.0413506364
H    0.1295053765   2.0398146188   3.2625892340
H    0.4928254655   1.0229653651   4.6654797974
H   -4.8621055319  -1.9203556293  -0.6642728432
H   -6.3826789534  -1.8454432474   0.2449590744
H   -5.7045210902  -0.3673651032  -0.4620272370
*