! 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   -1.9841900842   0.5333146601   1.5694972858
O   -1.8339276158  -0.7723862119   2.1746998931
O   -2.5822502951   1.6071543023   2.3283797592
O   -1.0913419859   2.7634238609  -0.1071258400
O    5.3017901073   0.8951474296  -1.4458915553
O    3.0988606812  -1.4424821320   1.9046304187
N   -3.9394520817   1.0738975820  -0.3051726818
N   -0.4541380658   0.9542852214   1.1027302515
N   -4.4461389902   0.6356740712  -1.4427897412
N   -0.4772072740  -1.6640559150  -0.4789697969
N   -1.8249688007  -2.7017284604  -1.8738966506
N    0.0475056164  -2.7525997273  -0.9730673980
N    1.0513505997   2.0664210232  -0.2705356245
N   -0.7304461806  -3.3822936058  -1.8026542394
N    3.1750706831   1.4945343896  -0.8578898260
N    2.0654714545   0.3012069880   0.8478116574
C   -2.8611460795   0.3456750335   0.0606033688
C   -2.6677871103  -0.6236508733  -0.9115071333
C   -3.6995942147  -0.3810895649  -1.8240611368
C   -1.6599821263  -1.6482519222  -1.0573810715
C   -4.5637455905   2.2151097769   0.3401682670
C   -0.2236270237   1.9823697911   0.2274130183
C    2.1414518569   1.2412426214  -0.0775465953
C    1.3789325874  -3.2119552453  -0.6499756121
C    4.2301786878   0.7076611139  -0.6960233397
C    3.1297370756  -0.4808645296   0.9970196487
C    4.2726717771  -0.3259595423   0.2335088707
C    5.2916821448   1.9295048985  -2.4274284010
C    1.9476998011  -1.5728859036   2.7362125946
H   -3.9104006842  -0.9048629168  -2.7420979388
H    0.3126659169   0.2833360707   1.2607234116
H   -5.0367057437   1.9264781057   1.2742076484
H   -5.3236678957   2.5809301703  -0.3408569833
H   -3.8392208253   3.0024406333   0.5177064306
H    1.5462256900  -4.1504924086  -1.1665526389
H    1.4640450328  -3.3765601225   0.4196889258
H    2.1137973158  -2.4848029134  -0.9846031160
H    5.1382481215  -0.9605097644   0.3532580417
H    6.2629178841   1.8812743330  -2.9115556589
H    5.1650047138   2.9128456652  -1.9762742609
H    4.5125287406   1.7700156821  -3.1718969906
H    2.1479178835  -2.4211183778   3.3842422583
H    1.0450701909  -1.7797149257   2.1596197763
H    1.7917691583  -0.6843887914   3.3481853437
H    1.1831179723   2.8018030049  -0.9527406089
*