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<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Hello,</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>When running RS2 geometry optimizations in Molpro
2006.1 (patchlevel 61) using Cs symmetry, the jobs always crash out with the
following error:</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>The request for symmetry elements Y, cannot be
honoured</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> ? Error</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> ? Symmetry problem</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> ? The problem occurs in zmatrix.f:zmat_orient</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> GA ERROR fehler on processor
0 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>This error does not occur for jobs run in C1
symmetry.</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>I know that there were previous issues with the
model hessian in Cs symmetry in Molpro 2006.1 for MULTI geometry optimizations;
however, this should have been fixed by patchlevel 61.</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Is there similarly a bug for RS2 geometry
optimizations?</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Any insight would be much appreciated.</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Thanks very much,</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>Dave glowacki</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>The input file is as follows:</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>***,calculation on cyclopentyne-acetylene adduct</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>memory, 350, m</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>file,2, TS1_7_optg_pt2_v_par.wfu</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B1
= 1.50450453</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B2
= 1.57232599</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B3
= 1.57358496</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B4
= 1.50204780</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>! B5
= 2.20999767</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B6
= 1.36893567</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B7
= 1.09711721</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B8
= 1.09412901</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B9
= 1.09564767</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B10
= 1.08424612</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B11
= 1.08429121</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B12
= 1.08429121</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> B13
= 1.08424612</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font><font size=2
face="Courier New"><span lang=PT-BR style='font-size:10.0pt;font-family:"Courier New"'>B14
= 1.09564767</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> B15
= 1.09412901</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> B16
= 1.09711721</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A1 = 102.10495924</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A2 = 106.87402600</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A3 = 101.87099409</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A4 = 109.62109771</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A5 = 112.48109365</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A6 = 111.85883488</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A7 = 110.89972916</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A8 = 111.89430770</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
A9 = 88.73622533</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> A10
= 121.32615129</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> A11
= 121.32615129</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> A12
= 88.73622533</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> A13
= 111.89430770</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> A14
= 110.89972916</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> A15
= 111.85883488</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D1 =
0.00000000</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> D2
= 0.00000000</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D3 = 180.00000000</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D4 = 180.00000000</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D5 = 120.04686820</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D6 = -121.00043575</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D7 = 119.93384322</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D8 = -57.84104066</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>
D9 = 86.25222448</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> D10
= -86.25222448</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> D11
= 57.84104066</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> D12
= -119.93384322</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> D13
= 121.00043575</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> D14
= -120.04686820</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> geometry={</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> angstrom;</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> C
</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> C
1 B1</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> C
2
B2 1
A1</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> C
3
B3 2
A2 1
D1 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> C
4
B4 3
A3
2
D2 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> C
1
B5 2
A4
3
D3 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> C
6
B6
1
A5 2
D4 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
2
B7 3
A6
4
D5 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
3
B8 2
A7
1
D6 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
4 B9
3
A8
2
D7 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
6
B10
1
A9
2
D8 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
7
B11 6
A10
1
D9 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
7
B12 6
A11
1
D10 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
6
B13 1
A12
2
D11 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
4
B14 3
A13
2
D12 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
3
B15 2
A14
1
D13 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> H
2
B16 3
A15
4 D14
</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> }</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'>basis=6-31G*</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span lang=PT-BR
style='font-size:10.0pt;font-family:"Courier New"'> </span></font><font
size=2 face="Courier New"><span style='font-size:10.0pt;font-family:"Courier New"'>{uhf</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> }</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> {rhf</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> }</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>distances=[2.21]!,2.18,2.15,2.12,2.09,2.06,2.03,2.00]</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>do i=1,#distances</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>B5=distances(i)</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> {multi, maxit=15; occ, 22, 7; closed,
18, 5; </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>! start, 2140.2</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>! rotate, 28.1, 30.1</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>! orbitals, 2140.2 </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> }</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> put, molden, TS1_7_pt2_v_par.molden;</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> {rs2, maxit=15; occ, 22, 7; closed, 18,
5;</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> }</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>{optg,stepmax=0.1;</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> inactive, B5;</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>}</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>ept2(i)=emp2</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> put, molden,
TS1_7_pt2_scan.molden_v_par,old;</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>enddo</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>table,distances,ept2</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>head , B5 ,EMP2</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>!frequencies</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>! put, molden, TS1_7_freq_pt2.molden;</span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'> </span></font></p>
<p class=MsoNormal><font size=2 face="Courier New"><span style='font-size:10.0pt;
font-family:"Courier New"'>---</span></font></p>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> </span></font></p>
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