<html><head><base href="x-msg://330/"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">This input seems not too trip up from the stated problem in Molpro 2010.1, which finds C2v symmetry, with or without a preceding 'angstrom' directive (you surely intend this). However the way the input is specified is somewhat unstable since you rely on just the right A1 in order to get the symmetry that you presumably want. Better, perhaps, to define a dummy centre to be the middle of the I-I bond.<div><br></div><div>Peter</div><div><br><div><div>On 28 Apr 2011, at 08:24, Jeong Sik Lim wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><span class="Apple-style-span" style="border-collapse: separate; font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><div lang="KO" link="blue" vlink="purple"><div class="WordSection1" style="page: WordSection1; "><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">Dear all,<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">I am optimizing I2CO2 vdw cluster in HF/aug-cc-pvtz(-pp) and C2v point group. Whenever it stops, following message is given<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">“? Error<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">? Symmetry problem<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">? The problem occurs in zmatrix.f:zmat_orient”<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">Is there anyone to help me to solve this problem?<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">Please see the next geometry specification.<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; text-indent: 5pt; "><span lang="EN-US">B1=4.6199965<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">B2=2.69842524<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">B3=1.13624412<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">B4=1.13624412<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">A1=73.02001729<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">A2=90.09238926<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">A3=90.09238926<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">D1=90.02821097<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">D2=179.94357807<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US"><o:p> </o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">geometry={<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">I1, <o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US"> C1, I1, B1<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">I2, I1, B2, C1, A1,<o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">O1, C1, B3, I1, A2, I2, D1, 0 <o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US"> O2, C1, B3, I1, A2, O1, D2, 0 <o:p></o:p></span></div><div style="margin-top: 0cm; margin-right: 0cm; margin-bottom: 0.0001pt; margin-left: 0cm; text-align: justify; font-size: 10pt; font-family: 맑은고딕; "><span lang="EN-US">}<o:p></o:p></span></div></div>_______________________________________________<br>Molpro-user mailing list<br><a href="mailto:Molpro-user@molpro.net" style="color: blue; text-decoration: underline; ">Molpro-user@molpro.net</a><br><a href="http://www.molpro.net/mailman/listinfo/molpro-user" style="color: blue; text-decoration: underline; ">http://www.molpro.net/mailman/listinfo/molpro-user</a><br></div></span></blockquote></div><br><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><span class="Apple-style-span" style="border-collapse: separate; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 13px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; -webkit-text-decorations-in-effect: none; text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; -webkit-text-decorations-in-effect: none; text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; -webkit-text-decorations-in-effect: none; text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><span class="Apple-style-span" style="border-collapse: separate; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; -webkit-text-decorations-in-effect: none; text-indent: 0px; -webkit-text-size-adjust: auto; text-transform: none; orphans: 2; white-space: normal; widows: 2; word-spacing: 0px; "><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">--</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Prof. Peter J. Knowles </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK</span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">Telephone +44 29 208 74805 Email <a href="mailto:KnowlesPJ@Cardiff.ac.uk">KnowlesPJ@Cardiff.ac.uk</a> </span></div><div style="font-size: 12px; "><span class="Apple-style-span" style="font-size: 12px; ">WWW <span class="Apple-style-span" style="font-size: 13px; "><a href="http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html">http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html</a></span></span></div><br class="Apple-interchange-newline"></span></span></span></span></div></span></div></span><br class="Apple-interchange-newline"></div></span><br class="Apple-interchange-newline"></span><br class="Apple-interchange-newline">
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