! 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    1.8798622558  -1.0437525555   1.5245612752
O    1.9066158617   0.1117581041   2.3926303584
O    2.4352360882  -2.2931054331   1.9911379222
O    1.5007246163   2.4420479114  -1.6073370076
O    0.5113468810   1.4968531397   0.1665958605
O    0.7135671342  -2.8794394783  -0.4120550091
O   -2.8647442797   1.6186313476   2.1201461128
O   -5.1865271398   0.1917249871  -1.6356826648
N    3.6622488856  -1.3105601732  -0.5680993870
N    0.2904437121  -1.2588928449   1.1198360105
N    4.0832717391  -0.7269733833  -1.6813690692
N   -1.3228966800  -1.9062688243  -0.4241476810
N   -2.0917707623  -0.1564216604   0.8988524423
N   -3.2562482481  -0.8714177115  -1.0254604071
C    2.6506312582  -0.6228827685  -0.0071191671
C    2.4081094440   0.4807851252  -0.8152590529
C    3.3430871210   0.3487553530  -1.8466338538
C    4.2926170783  -2.5568119071  -0.1656107005
C    1.3760921610   1.5111036005  -0.6746196096
C   -0.0555851698  -2.0712695243   0.0670391704
C    0.5359782826   3.5118406829  -1.6289533289
C   -2.2608880469  -0.9252360702  -0.1608990334
C    0.8450904454   4.5828261365  -0.6090941263
C   -2.9939766382   0.8014315798   1.0892153203
C   -4.1605282805   0.0745675438  -0.8099355752
C   -4.0808777747   0.9710946489   0.2485877103
C   -1.7446971506   1.4683711037   2.9915891703
C   -5.2924008733  -0.7039462546  -2.7404937401
H    3.4983145421   0.9908225862  -2.6982391298
H   -0.3810238278  -0.5214064116   1.3812867709
H    5.0321623341  -2.7886662442  -0.9236112560
H    3.5631082987  -3.3592846016  -0.1236571117
H    4.7908341009  -2.4531454517   0.7932512951
H   -0.4682989653   3.1081987273  -1.4924821256
H    0.6028679141   3.9126886178  -2.6386941978
H    1.8488920340   4.9858236319  -0.7463882259
H    0.1381116056   5.4033110883  -0.7381600128
H    0.7492591665   4.2219279750   0.4144556907
H   -4.8173985250   1.7451121288   0.4074460440
H   -1.8731765645   2.2196880334   3.7655860085
H   -1.7232103578   0.4828320228   3.4567459846
H   -0.8056440735   1.6544568879   2.4709225250
H   -6.1978741061  -0.4136245739  -3.2660153891
H   -4.4421272792  -0.6134121011  -3.4157771431
H   -5.3852438601  -1.7387934284  -2.4127204882
H   -1.5341606384  -2.4958916706  -1.2186707710
*