! 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    2.2842771507  -1.7264588055   0.8306559645
O    2.4235512354  -3.1032772834   0.4045541989
O    2.6936418722  -1.3439780894   2.1706518620
O   -0.1812531671   1.8420557098  -1.3285417624
O    1.8117530334   1.9674220740  -0.3501978257
O   -0.0237521182  -2.6144239261  -0.9843616979
O   -4.8061980167   1.8319925054   0.8160493838
O   -0.8696380153   1.9293174111   3.2780612118
N    0.6840718650  -1.2732699689   0.7334926440
N   -1.4701280819  -1.1296728409  -0.1146372684
N   -3.1354247482   0.3473132440   0.3422612830
N   -1.1433424378   0.3960979397   1.6061501059
C    3.1251374862  -0.6452731983  -0.3371594077
C    2.4349713811  -0.6352885879  -1.6644537727
C    1.4169919463   0.2739756270  -2.0008547204
C    2.7606408493  -1.6438949060  -2.5632087092
C    0.7493515308   0.1294211114  -3.2166488453
C    2.1042759838  -1.7653887967  -3.7770745035
C    1.0888866167  -0.8811641734  -4.1002724803
C    1.0599237550   1.4302670488  -1.1313522517
C   -0.2358071769  -1.7383333636  -0.1778882566
C   -1.9236261648  -0.0770421843   0.6485129795
C   -3.6020918546   1.3508239946   1.0723309581
C   -1.6222095017   1.4079285021   2.3241728657
C   -2.8809067701   1.9392322675   2.1055311852
C   -0.5782944112   3.0644146888  -0.7025315983
C   -5.5608513528   1.2741749630  -0.2585137205
C    0.4494412220   1.4207859128   3.4699589263
H    4.1341093372  -1.0561082259  -0.4107130185
H    3.1899272634   0.3279360179   0.1388341489
H    3.5456149003  -2.3443262401  -2.3095524060
H    0.3550777641  -0.5432159425   1.3839570643
H   -0.0311547889   0.8232740210  -3.4937447099
H    2.3830755378  -2.5526089507  -4.4642903622
H    0.5640894658  -0.9682867680  -5.0417525977
H   -2.1253115628  -1.4660018587  -0.8079254998
H   -3.2701554801   2.7611073240   2.6878813201
H   -1.6407273394   3.1708305793  -0.8993490310
H   -0.4025027517   3.0541268163   0.3715582376
H   -0.0467753078   3.9098257853  -1.1396142698
H   -6.4868271759   1.8412522228  -0.2901178889
H   -5.0439994496   1.3804434668  -1.2116256771
H   -5.7899187362   0.2230345712  -0.0871311063
H    0.8704618337   1.9974172062   4.2883940836
H    0.4396141688   0.3673337183   3.7495387458
H    1.0682833844   1.5677266005   2.5834039899
*