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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Hello,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Further to my previous message, I have done a bit more
investigating. RS2 geometry optimizations in Cs symmetry fail at the present patchlevel
(168), giving the same error message:</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><font size=2 face="Courier New"><span
style='font-size:10.0pt;font-family:"Courier New"'> ? Error</span></font></p>
<p class=MsoNormal style='text-autospace:none'><font size=2 face="Courier New"><span
style='font-size:10.0pt;font-family:"Courier New"'> ? Symmetry problem</span></font></p>
<p class=MsoNormal style='text-autospace:none'><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 style='text-autospace:none'><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=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Any insight into this problem, which I suspect may be a bug,
would be very much appreciated.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Again, the input file is included below.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Thanks very much,</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Dave glowacki.</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>***,calculation on cylcopentyne-acetylene adduct</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> memory, 350, m</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> file,2, ts1_7_optg_pt2_v_par.wfu</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B1 = 1.50450453</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B2 = 1.57232599</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B3 = 1.57358496</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B4 = 1.50204780</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! B5 = 2.20999767</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B6 = 1.36893567</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B7 = 1.09711721</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B8 = 1.09412901</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B9 = 1.09564767</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B10 = 1.08424612</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B11 = 1.08429121</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B12 = 1.08429121</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B13 = 1.08424612</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font><font size=2 face=Arial><span lang=PT-BR
style='font-size:10.0pt;font-family:Arial'>B14 = 1.09564767</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> B15 = 1.09412901</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> B16 = 1.09711721</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A1 = 102.10495924</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A2 = 106.87402600</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A3 = 101.87099409</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A4 = 109.62109771</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A5 = 112.48109365</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A6 = 111.85883488</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A7 = 110.89972916</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A8 = 111.89430770</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A9 = 88.73622533</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A10 = 121.32615129</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A11 = 121.32615129</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A12 = 88.73622533</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A13 = 111.89430770</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A14 = 110.89972916</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> A15 = 111.85883488</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D1 = 0.00000000</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D2 = 0.00000000</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D3 = 180.00000000</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D4 = 180.00000000</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D5 = 120.04686820</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D6 = -121.00043575</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D7 = 119.93384322</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D8 = -57.84104066</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D9 = 86.25222448</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D10 = -86.25222448</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D11 = 57.84104066</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D12 = -119.93384322</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D13 = 121.00043575</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> D14 = -120.04686820</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> geometry={</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> angstrom;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> C</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> C 1 B1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> C 2 B2 1
A1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> C 3 B3 2
A2 1 D1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> C 4 B4 3
A3 2 D2</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> C 1 B5 2
A4 3 D3</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> C 6 B6 1 A5
2 D4</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 2 B7 3
A6 4 D5</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 3 B8 2
A7 1 D6</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 4 B9 3
A8 2 D7</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 6 B10 1
A9 2 D8</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 7 B11 6
A10 1 D9</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 7 B12 6
A11 1 D10</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 6 B13 1
A12 2 D11</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 4 B14 3
A13 2 D12</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 3 B15 2
A14 1 D13</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> H 2 B16 3
A15 4 D14</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> }</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> 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=Arial><span lang=PT-BR style='font-size:
10.0pt;font-family:Arial'> </span></font><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>do i=1,#distances</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> B5=distances(i)</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> basis=6-31G*</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> {uhf</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> }</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> {rhf</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> }</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> {multi, maxit=15; occ, 22, 7; closed, 18, 5;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! start, 2140.2</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! rotate, 28.1, 30.1</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! orbitals, 2140.2</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> }</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! put, molden, TS1_7_pt2_v_par.molden;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> {rs2, maxit=15; occ, 22, 7; closed, 18, 5;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> wf,spin=0,charge=0</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> }</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> {optg,stepmax=0.1;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> inactive, B5;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> }</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> ept2(i)=emp2</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> put, molden, TS1_7_pt2_scan.molden_v_par,old;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> enddo</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! table,distances,ept2</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! head , B5 ,EMP2</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>!frequencies</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>! put, molden, TS1_7_freq_pt2.molden;</span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> </span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> ---</span></font></p>
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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>--------------------------<br>
david glowacki<br>
physical chemistry</span></font></p>
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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Department of Chemistry <br>
</span></font><font size=2 face=Arial><span style='font-size:10.0pt;font-family:
Arial'>University</span></font><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'> of </span></font><font size=2
face=Arial><span style='font-size:10.0pt;font-family:Arial'>Leeds</span></font><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><br>
</span></font><font size=2 face=Arial><span style='font-size:10.0pt;font-family:
Arial'>Leeds</span></font><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> LS2 9JT<br>
</span></font><font size=2 face=Arial><span style='font-size:10.0pt;font-family:
Arial'>UK</span></font></p>
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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>office phone: +44 (0)113 343 6486<br>
fax: +44 (0)113 343 6565<br>
email: chmdrgl@leeds.ac.uk</span></font></p>
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