! 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    2.2219453073   0.7791438672   1.7608807906
S    2.3072777292  -0.6660329507  -0.7626556301
O    2.3207630325   2.1845900159   2.0992557714
O    0.9257580184   0.1312427076   1.7822386891
O    2.3031297290  -1.8839042748   0.0133454604
O    3.0859537925  -0.5776803223  -1.9712520577
O    1.0434799777   1.6356351145  -2.1011336387
O   -5.4155224671   0.7912854274  -0.1970193067
O   -2.4578568453  -2.6126991478   0.9027612947
N    2.8024728824   0.6262990439   0.1799733451
N    0.7183763341  -0.3712691366  -1.0783469854
N   -1.0557093124   1.0605154034  -1.5049337320
N   -3.2328406203   0.9284023310  -0.8620882311
N   -1.7390856138  -0.8110874607  -0.3076065030
C    3.9760756435   1.4034304332  -0.2418462243
C    3.3722506776  -0.1316992406   2.7436115291
C    0.2925105135   0.8297542499  -1.5953094290
C   -2.0473512346   0.3503842743  -0.8568921565
C   -4.2016831662   0.2699492485  -0.2402742259
C   -2.7182593426  -1.4553897519   0.3204427368
C   -4.0062016158  -0.9545179560   0.3874325828
C   -5.6500908786   2.0569167318  -0.8112720227
C   -1.1218966987  -3.1129374911   0.8788358973
H    3.8088177926   1.8252903617  -1.2275597388
H    4.8830657822   0.8040759489  -0.2359229256
H    4.1045079572   2.2332938105   0.4460187358
H    3.0605398557  -0.0423215616   3.7834357396
H    3.3616210454  -1.1752280191   2.4409224206
H    4.3667985683   0.2920502069   2.6216848974
H   -1.3535046971   1.9389087968  -1.9088500169
H   -4.8020834360  -1.4763306377   0.8976766967
H   -5.0392970171   2.8409938897  -0.3654724348
H   -5.4687975208   2.0234266089  -1.8848142194
H   -6.6987168926   2.2771774013  -0.6331247566
H   -0.4328344607  -2.4374229345   1.3860465324
H   -1.1513119781  -4.0550379575   1.4185156780
H   -0.7797140408  -3.3009247794  -0.1388305782
H    0.0108668574  -0.9323338399  -0.5740741017
*