! 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   -2.5585638546   0.8350677103  -1.1183927730
O    4.4977841066  -0.5368827980  -0.7423188030
O   -3.0298606035   0.5803827258  -2.4619125817
O   -3.0790442188   1.9657873993  -0.3726493456
O    1.1846938132   2.5434311343  -0.2060375610
O   -0.3629048916  -0.9609603993  -1.9210821685
O   -2.7848660415   0.9018195658   2.9820294480
O   -0.9431539319   0.9716917903   1.7155454776
N    3.0963097380   1.2284414955  -0.3257813514
N    1.2771226943   0.3868859687  -1.1130256178
N   -0.9108842863   1.1132484058  -1.1747196837
N    2.2429638561  -0.5767598368  -1.2996999515
C   -2.7905730637  -0.6375288975  -0.1566332836
C    3.3005492293  -0.0317719748  -0.8143068557
C   -2.6371991557  -0.6251953354   1.2320143583
C    1.7792834820   1.5236487295  -0.5030097294
C   -0.0364442986   0.0973713281  -1.4455977141
C    4.6765151423  -1.8972193697  -1.1908057478
C   -3.2678768785  -1.7595834592  -0.8142998886
C    6.1007982572  -2.3002003339  -0.8998473210
C    4.0843975955   2.0890548885   0.2885559473
C   -2.9718618175  -1.7672422802   1.9460355382
C   -3.5813972500  -2.8971750740  -0.0858291817
C   -3.4343243839  -2.8997710474   1.2901010192
C   -2.0270966615   0.5140696133   1.9785235150
C    6.4554716984  -2.2857936104   0.5791638703
C   -2.2634479820   1.9247031111   3.8402474927
H   -0.5776399496   1.9350304303  -0.6656036030
H    4.4605691849  -1.9496387489  -2.2594379214
H    3.9697842608  -2.5407024888  -0.6616766435
H   -3.4044833178  -1.7583398601  -1.8853893152
H    6.2190512835  -3.3099572427  -1.2990221799
H    6.7867002049  -1.6656249031  -1.4660381972
H    4.4794507889   1.6326660951   1.1926685395
H    4.8957815885   2.2924819796  -0.4051859544
H    3.6082650919   3.0282689589   0.5516978124
H   -2.8565670695  -1.7844112282   3.0210770372
H   -3.9458750464  -3.7749278305  -0.6002688219
H   -3.6820628136  -3.7827884157   1.8623646391
H    6.4172598424  -1.2813892340   1.0009617049
H    5.7757165660  -2.9156788442   1.1557186213
H    7.4654265338  -2.6642234562   0.7356712042
H   -2.0864816595   2.8473987401   3.2894897557
H   -1.3414460062   1.6011432503   4.3211467817
H   -3.0255078867   2.0937931838   4.5941189823
*