! 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    1.7667414579   0.9202821663   2.3052939557
O    2.7007774271   2.0087932542   2.4560033250
O    1.3208226914   0.1937502329   3.4732164296
O    3.8445360200   0.0122717654  -1.1536378943
O    1.2906773779   2.4719459595  -0.1781386591
O   -4.1401594251  -0.8721101280  -2.1315839474
O   -3.1360465643  -1.1547402758   2.3884804653
N    2.4285980179  -0.1147030244   1.2039268689
N    2.4270738316   0.5862926172  -2.8013444590
N    0.3404200926   1.4334209572   1.6081504404
N   -0.8396182473   1.7429192254  -0.3721862693
N   -2.5083086225   0.4642111891  -1.2489289107
N   -2.0044422034   0.3212332614   1.0527029264
C    1.6006927806  -0.9395253182   0.4104511962
C    1.6776580111  -0.8902592486  -0.9920134787
C    2.7165961772  -0.0444231479  -1.6554858814
C    0.6876855876  -1.7904441446   1.0229319946
C    0.8579143579  -1.7361008050  -1.7356415008
C   -0.1563615110  -2.5811412826   0.2601192667
C   -0.0686995173  -2.5628548734  -1.1223738534
C    3.4938281857   1.3140661758  -3.4659085769
C    1.0942798147   0.9276381827  -3.2603652018
C    0.3333381121   1.9195456073   0.3196808886
C   -1.8272498173   0.7915272710  -0.1689516951
C   -3.4318443623  -0.4742807001  -1.0890956505
C   -2.9278281607  -0.6258582428   1.1951195935
C   -3.6923313557  -1.0786203524   0.1344009733
C   -3.8705424396  -0.3028713089  -3.4111990081
C   -2.3683138919  -0.6960983870   3.4983909490
H    3.2304688495   0.2760793996   0.7126453084
H    0.6486838275  -1.8591906730   2.1008274430
H    0.9421196093  -1.7523127300  -2.8141934387
H   -0.8659733769  -3.2310179775   0.7539562833
H   -0.7051220438  -3.1979105765  -1.7224468427
H   -0.5150931255   0.9429622874   1.9073671285
H    3.2018801753   1.4907647489  -4.4987279780
H    4.4175230318   0.7421160189  -3.4706691388
H    3.6805245263   2.2802262023  -2.9928480170
H    0.9766496942   2.0124500767  -3.2680143697
H    0.9283771826   0.5616029559  -4.2732771412
H    0.3242162790   0.5085253706  -2.6242269619
H   -4.4422761073  -1.8468903092   0.2514928066
H   -4.5438560213  -0.8033562289  -4.1011467521
H   -2.8416667440  -0.4807843836  -3.7224597160
H   -4.0723742050   0.7674475187  -3.4268957849
H   -1.3102198702  -0.9320845621   3.3817174761
H   -2.7490070428  -1.2342556395   4.3615456079
H   -2.4913066075   0.3739271859   3.6629960000
H   -0.8183205162   2.1255036236  -1.3085074168
*