From owner-chemistry@ccl.net Thu Mar 11 05:52:01 2010 From: "sina rastegar sina_rastegar1979..yahoo.com" To: CCL Subject: CCL:G: oniom optimization Message-Id: <-41415-100311054955-6959-8S3XaAaEF0PUM/xF6GO80g~!~server.ccl.net> X-Original-From: "sina rastegar" Date: Thu, 11 Mar 2010 05:49:51 -0500 Sent to CCL by: "sina rastegar" [sina_rastegar1979_._yahoo.com] hello i have an optimization problem which is in the scf link.(link l502) %nprocshared=4 # opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g) Title Card Required 0 1 0 1 0 1 B 0 1.58585500 -1.82270800 -2.63772500 L C 0 X1 -0.51506100 -2.47950500 L H 5 0.0000 C 0 X2 Y1 -1.48169000 L C 1 B3 3 A2 2 D1 0 L C 2 B4 1 A3 3 D2 0 H C 3 B5 1 A4 2 D3 0 L H 11 0.0000 C 4 B6 1 A5 3 D4 0 L C 2 B7 1 A6 3 D5 0 L C 3 B8 1 A7 2 D6 0 L C 4 B9 1 A8 3 D7 0 L C 6 B10 3 A9 1 D8 0 H C 8 B11 2 A10 1 D9 0 L B 5 B12 2 A11 1 D10 0 H B 6 B13 3 A12 1 D11 0 L C 9 B14 3 A13 1 D12 0 L C 10 B15 4 A14 1 D13 0 L B 7 B16 4 A15 1 D14 0 L C 10 B17 4 A16 1 D15 0 L C 11 B18 6 A17 3 D16 0 H C 14 B19 6 A18 3 D17 0 L C 18 B20 10 A19 4 D18 0 L B 18 B21 10 A20 4 D19 0 L C 16 B22 10 A21 4 D20 0 L B 15 B23 9 A22 3 D21 0 L C 19 B24 11 A23 6 D22 0 H C 17 B25 7 A24 4 D23 0 L C 26 B26 17 A25 7 D24 0 L C 12 B27 8 A26 2 D25 0 L H 13 0.0000 B 19 B28 11 A27 6 D26 0 L H 19 0.0000 C 23 B29 16 A28 10 D27 0 L C 24 B30 15 A29 9 D28 0 L C 20 B31 14 A30 6 D29 0 L C 28 B32 12 A31 8 D30 0 L B 27 B33 26 A32 17 D31 0 L C 22 B34 18 A33 10 D32 0 L C 21 B35 18 A34 10 D33 0 L C 36 B36 21 A35 18 D34 0 L C 25 B37 19 A36 11 D35 0 L H 25 0.0000 C 32 B38 20 A37 14 D36 0 L C 39 B39 32 A38 20 D37 0 L C 40 B40 39 A39 32 D38 0 L C 33 B41 28 A40 12 D39 0 L C 34 B42 27 A41 26 D40 0 L C 43 B43 34 A42 27 D41 0 L C 31 B44 24 A43 15 D42 0 L C 45 B45 31 A44 24 D43 0 L C 46 B46 45 A45 31 D44 0 L C 35 B47 22 A46 18 D45 0 L C 39 B48 32 A47 20 D46 0 L B 41 B49 40 A48 39 D47 0 L C 42 B50 33 A49 28 D48 0 L B 51 B51 42 A50 33 D49 0 L B 45 B52 31 A51 24 D50 0 L C 44 B53 43 A52 34 D51 0 L B 54 B54 44 A53 43 D52 0 L C 47 B55 46 A54 45 D53 0 L C 49 B56 39 A55 32 D54 0 L C 54 B57 44 A56 43 D55 0 L C 56 B58 47 A57 46 D56 0 L C 57 B59 49 A58 39 D57 0 L Ca 19 B60 11 A59 6 D58 0 H H 61 B61 19 A60 11 D59 0 H H 61 B62 19 A61 11 D60 0 H X1 2.38003100 X2 1.56642000 B3 1.55310875 B4 1.41976076 B5 1.44933813 B6 1.41564073 B7 1.47913179 B8 1.48135236 B9 1.43968521 B10 1.41636224 B11 1.41065845 B12 1.51837290 B13 1.57944043 B14 1.42696239 B15 1.45185999 B16 1.52913065 B17 1.49887927 B18 1.47952310 B19 1.54428880 B20 1.38371471 B21 1.52864907 B22 1.49909578 B23 1.50394395 B24 1.47151482 B25 1.52755988 B26 1.38168426 B27 1.46944080 B28 1.52325757 B29 1.38127377 B30 1.57350182 B31 1.41622292 B32 1.42357761 B33 1.54964456 B34 1.53134770 B35 1.49246923 B36 1.45766652 B37 1.40809662 B38 1.51877271 B39 1.48034543 B40 1.39890321 B41 1.47256783 B42 1.50257451 B43 1.42466424 B44 1.41168861 B45 1.48290140 B46 1.40570635 B47 1.42065882 B48 1.39131518 B49 1.54401397 B50 1.40847374 B51 1.54906135 B52 1.53080783 B53 1.50125572 B54 1.50928430 B55 1.49486606 B56 1.47862640 B57 1.41396911 B58 1.38543439 B59 1.44218636 B60 2.42562964 B61 2.77167492 B62 2.72743093 Y1 -2.76895800 A2 119.59203116 A3 118.64429771 A4 121.46089577 A5 107.45817205 A6 107.04812724 A7 118.47889163 A8 119.10884628 A9 118.36544961 A10 123.12964080 A11 115.73667020 A12 106.55320191 A13 111.31001601 A14 119.86123699 A15 118.80243951 A16 121.72386444 A17 120.34210403 A18 118.73569658 A19 120.09022529 A20 106.96185909 A21 109.50341820 A22 118.64359606 A23 108.51105251 A24 120.02827708 A25 119.04058150 A26 119.21986639 A27 120.96500032 A28 121.73810462 A29 121.27930680 A30 121.05918753 A31 113.18982919 A32 118.99724935 A33 118.84160396 A34 119.87967353 A35 110.05255651 A36 122.26015256 A37 111.09970654 A38 108.16586652 A39 119.05455593 A40 119.68702965 A41 118.47691552 A42 119.03089316 A43 107.61769723 A44 112.51161269 A45 118.95147587 A46 118.13203770 A47 119.12281922 A48 121.34098506 A49 119.24776350 A50 121.00283878 A51 118.05442502 A52 110.78434679 A53 118.10406692 A54 122.66342635 A55 121.89396438 A56 110.64441277 A57 122.33656044 A58 110.72586580 A59 75.77569400 A60 151.45501032 A61 137.82309893 D1 -131.29401077 D2 4.71248206 D3 -4.17451691 D4 139.24599361 D5 -137.90475716 D6 136.31972875 D7 -2.65035711 D8 5.40917783 D9 142.15306462 D10 -134.48111909 D11 148.77187700 D12 -154.33691933 D13 -0.58189534 D14 -145.96400765 D15 143.39371857 D16 142.37055017 D17 -141.27014893 D18 -6.39399844 D19 -147.71544078 D20 149.78071669 D21 139.61638910 D22 -145.49916449 D23 136.99934622 D24 6.01366097 D25 -1.13756326 D26 -5.31665408 D27 -143.42438392 D28 -123.51819190 D29 126.67061740 D30 -145.67329842 D31 -145.05285376 D32 137.84458011 D33 -131.19227318 D34 141.49237696 D35 138.46605674 D36 -139.87911290 D37 3.66002443 D38 142.27756896 D39 141.01812043 D40 0.24012552 D41 8.08909302 D42 143.77994769 D43 -5.27843782 D44 -143.51860138 D45 3.28742012 D46 150.95939862 D47 2.54541959 D48 -144.15543236 D49 9.43493565 D50 -149.79947315 D51 138.58943548 D52 -153.66662567 D53 -0.15948487 D54 -137.23879800 D55 -9.49738507 D56 0.63094265 D57 140.72828435 D58 145.46118960 D59 158.93343134 D60 172.38728935 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in /root/g03/l502.exe at Sat Nov 21 07:34:00 2009. Job cpu time: 6 days 6 hours 42 minutes 19.0 seconds. File lengths (MBytes): RWF= 359 Int= 0 D2E= 0 Chk= 55 Scr what should I do in order to solve this error? From owner-chemistry@ccl.net Thu Mar 11 06:26:00 2010 From: "may abdelghani may01dz{}yahoo.fr" To: CCL Subject: CCL: NBO3.0 :Not enough core storage is available Message-Id: <-41416-100311061009-14796-0QggVih4A0A3ONbozeSTCg|server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-2115335954-1268305797=:81525" Date: Thu, 11 Mar 2010 03:09:57 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz|-|yahoo.fr] --0-2115335954-1268305797=:81525 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear CCL'ers, I precede a=0Anatural bond orbital calculation with NBO.3, but I get this m= essage error: =0A=0A=C2=A0=0A=0AStorage=0Aneeded:****** in NPA,****** in NB= O (2500000 available)=0A=0A=C2=A0=0A=0A*** Not=0Aenough core storage is ava= ilable ***=0A=0A=C2=A0=0A=0AIn same=0Atime, I got the solution from "NBO3 p= rogram manual": =0A=0A"Note=0Athat all NBO output is formatted to a maximum 80-character wi= dth for convenient=0Adisplay on a computer terminal. The NBO heading echoes= any requested keywords=0A(none for the present default cas ) and shows an = estimate of the memory=0Arequirements (in double precision words) for the s= eparate steps of the NBO=0Aprocess,=C2=A0 compared to the total allocated= =0Amemory available through your ESS process. Increase the memory allocated= =0Ato your ESS process if the estimated NBO requests exceed the available s= torage." the application of this solution, to my ESS program, is the subject of this= message.=0AMy ESS program is ADF. =0A=0A=C2=A0=0A=0A=C2=A0may abdelghani=09Laboratoire de Chimie et Chimie de= l=E2=80=99Environnement, Universit=C3=A9 de Batna 05000, Alg=C3=A9rie =0A=0A=0A=0A --0-2115335954-1268305797=:81525 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Dear CCL'ers,


I precede a=0Anatural bond orbital calculation= with NBO.3, but I get this message error:

=0A=0A

<= o:p>=C2=A0

=0A=0A

Storage=0Aneeded:****** in NPA,****** in NBO (25000= 00 available)

=0A=0A

=C2=A0

=0A=0A*** Not=0Aen= ough core storage is available ***

=0A=0A

=C2=A0

=0A=0A

In same=0Atime, I got the s= olution from "NBO3 program manual":


=0A=0A

"Note=0Athat all NBO output is form= atted to a maximum 80-character width for convenient=0Adisplay on a compute= r terminal. The NBO heading echoes any requested keywords=0A(none for the p= resent default cas ) and shows an estimate of the memory=0Arequirements (in= double precision words) for the separate steps of the NBO=0Aprocess,=C2=A0 compared to the total allocated=0A= memory available through your ESS process. Increase the memory alloca= ted=0Ato your ESS process if the estimated NBO requests exceed the availabl= e storage."


the application of this solution, to my ESS program, is the subjec= t of this message.=0AMy ESS program is ADF.

=0A=0A

<= span lang=3D"EN-US" style=3D"mso-ansi-language:EN-US;mso-bidi-language:AR-D= Z">=C2=A0

=0A=0A

=C2=A0= =09

Laboratoire de Chimie et Chimie = de l=E2=80=99Environnement, Universit=C3=A9 de Batna 05000, Alg=C3=A9rie


=0A

=0A=0A=0A=0A=0A --0-2115335954-1268305797=:81525-- From owner-chemistry@ccl.net Thu Mar 11 07:13:01 2010 From: "Soren Eustis soreneustis%x%gmail.com" To: CCL Subject: CCL:G: oniom optimization Message-Id: <-41417-100311070537-5286-Kn5tvvLo2yEB7J+OeKym0Q-$-server.ccl.net> X-Original-From: Soren Eustis Content-transfer-encoding: quoted-printable Content-type: text/plain; charset="ISO-8859-1" Date: Thu, 11 Mar 2010 13:05:19 +0100 Mime-version: 1.0 Sent to CCL by: Soren Eustis [soreneustis[A]gmail.com] Sina, This is due to a convergence problem with SCF. Try the techniques liste= d here: http://www.gaussian.com/g_tech/g_ur/m_eff.htm. Additionally, running the oniom job with smaller basis sets, then using that checkpoint file for the guess (guess=3Dread) is sometimes useful. However, this requires a special procedure for oniom jobs (see http://www.gaussian.com/g_tech/g_ur/k_oniom.htm). Regards, Soren --=20 Dr. Soren N. Eustis ETH =AD Zurich Institute for Biogeochemistry and Pollutant Dynamics Universitatstrasse 16 8092 Zurich +41 44 632 93 48 (office) +41 44 632 14 38 (fax) soren[-]env.ethz.ch On 3/11/10 11:49 AM, "sina rastegar sina_rastegar1979..yahoo.com" wrote: >=20 > Sent to CCL by: "sina rastegar" [sina_rastegar1979_._yahoo.com] > hello=20 > i have an optimization problem which is in the scf link.(link l502) > %nprocshared=3D4 > # opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g) >=20 > Title Card Required >=20 > 0 1 0 1 0 1 > B 0 1.58585500 -1.82270800 -2.63772500 L > C 0 X1 -0.51506100 -2.47950500 L H 5 0.0= 000 > C 0 X2 Y1 -1.48169000 L > C 1 B3 3 A2 2 D1= 0 > L > C 2 B4 1 A3 3 D2= 0 > H > C 3 B5 1 A4 2 D3= 0 > L H 11 0.0000 > C 4 B6 1 A5 3 D4= 0 > L > C 2 B7 1 A6 3 D5= 0 > L > C 3 B8 1 A7 2 D6= 0 > L > C 4 B9 1 A8 3 D7= 0 > L > C 6 B10 3 A9 1 D8= 0 > H > C 8 B11 2 A10 1 D9= 0 > L > B 5 B12 2 A11 1 D10= 0 > H > B 6 B13 3 A12 1 D11= 0 > L > C 9 B14 3 A13 1 D12= 0 > L > C 10 B15 4 A14 1 D13= 0 > L > B 7 B16 4 A15 1 D14= 0 > L > C 10 B17 4 A16 1 D15= 0 > L > C 11 B18 6 A17 3 D16= 0 > H > C 14 B19 6 A18 3 D17= 0 > L > C 18 B20 10 A19 4 D18= 0 > L > B 18 B21 10 A20 4 D19= 0 > L > C 16 B22 10 A21 4 D20= 0 > L > B 15 B23 9 A22 3 D21= 0 > L > C 19 B24 11 A23 6 D22= 0 > H > C 17 B25 7 A24 4 D23= 0 > L > C 26 B26 17 A25 7 D24= 0 > L > C 12 B27 8 A26 2 D25= 0 > L H 13 0.0000 > B 19 B28 11 A27 6 D26= 0 > L H 19 0.0000 > C 23 B29 16 A28 10 D27= 0 > L > C 24 B30 15 A29 9 D28= 0 > L > C 20 B31 14 A30 6 D29= 0 > L > C 28 B32 12 A31 8 D30= 0 > L > B 27 B33 26 A32 17 D31= 0 > L > C 22 B34 18 A33 10 D32= 0 > L > C 21 B35 18 A34 10 D33= 0 > L > C 36 B36 21 A35 18 D34= 0 > L > C 25 B37 19 A36 11 D35= 0 > L H 25 0.0000 > C 32 B38 20 A37 14 D36= 0 > L > C 39 B39 32 A38 20 D37= 0 > L > C 40 B40 39 A39 32 D38= 0 > L > C 33 B41 28 A40 12 D39= 0 > L > C 34 B42 27 A41 26 D40= 0 > L > C 43 B43 34 A42 27 D41= 0 > L > C 31 B44 24 A43 15 D42= 0 > L > C 45 B45 31 A44 24 D43= 0 > L > C 46 B46 45 A45 31 D44= 0 > L > C 35 B47 22 A46 18 D45= 0 > L > C 39 B48 32 A47 20 D46= 0 > L > B 41 B49 40 A48 39 D47= 0 > L > C 42 B50 33 A49 28 D48= 0 > L > B 51 B51 42 A50 33 D49= 0 > L > B 45 B52 31 A51 24 D50= 0 > L > C 44 B53 43 A52 34 D51= 0 > L > B 54 B54 44 A53 43 D52= 0 > L > C 47 B55 46 A54 45 D53= 0 > L > C 49 B56 39 A55 32 D54= 0 > L > C 54 B57 44 A56 43 D55= 0 > L > C 56 B58 47 A57 46 D56= 0 > L > C 57 B59 49 A58 39 D57= 0 > L > Ca 19 B60 11 A59 6 D58= 0 > H > H 61 B61 19 A60 11 D59= 0 > H > H 61 B62 19 A61 11 D60= 0 > H >=20 > X1 2.38003100 > X2 1.56642000 > B3 1.55310875 > B4 1.41976076 > B5 1.44933813 > B6 1.41564073 > B7 1.47913179 > B8 1.48135236 > B9 1.43968521 > B10 1.41636224 > B11 1.41065845 > B12 1.51837290 > B13 1.57944043 > B14 1.42696239 > B15 1.45185999 > B16 1.52913065 > B17 1.49887927 > B18 1.47952310 > B19 1.54428880 > B20 1.38371471 > B21 1.52864907 > B22 1.49909578 > B23 1.50394395 > B24 1.47151482 > B25 1.52755988 > B26 1.38168426 > B27 1.46944080 > B28 1.52325757 > B29 1.38127377 > B30 1.57350182 > B31 1.41622292 > B32 1.42357761 > B33 1.54964456 > B34 1.53134770 > B35 1.49246923 > B36 1.45766652 > B37 1.40809662 > B38 1.51877271 > B39 1.48034543 > B40 1.39890321 > B41 1.47256783 > B42 1.50257451 > B43 1.42466424 > B44 1.41168861 > B45 1.48290140 > B46 1.40570635 > B47 1.42065882 > B48 1.39131518 > B49 1.54401397 > B50 1.40847374 > B51 1.54906135 > B52 1.53080783 > B53 1.50125572 > B54 1.50928430 > B55 1.49486606 > B56 1.47862640 > B57 1.41396911 > B58 1.38543439 > B59 1.44218636 > B60 2.42562964 > B61 2.77167492 > B62 2.72743093 > Y1 -2.76895800 > A2 119.59203116 > A3 118.64429771 > A4 121.46089577 > A5 107.45817205 > A6 107.04812724 > A7 118.47889163 > A8 119.10884628 > A9 118.36544961 > A10 123.12964080 > A11 115.73667020 > A12 106.55320191 > A13 111.31001601 > A14 119.86123699 > A15 118.80243951 > A16 121.72386444 > A17 120.34210403 > A18 118.73569658 > A19 120.09022529 > A20 106.96185909 > A21 109.50341820 > A22 118.64359606 > A23 108.51105251 > A24 120.02827708 > A25 119.04058150 > A26 119.21986639 > A27 120.96500032 > A28 121.73810462 > A29 121.27930680 > A30 121.05918753 > A31 113.18982919 > A32 118.99724935 > A33 118.84160396 > A34 119.87967353 > A35 110.05255651 > A36 122.26015256 > A37 111.09970654 > A38 108.16586652 > A39 119.05455593 > A40 119.68702965 > A41 118.47691552 > A42 119.03089316 > A43 107.61769723 > A44 112.51161269 > A45 118.95147587 > A46 118.13203770 > A47 119.12281922 > A48 121.34098506 > A49 119.24776350 > A50 121.00283878 > A51 118.05442502 > A52 110.78434679 > A53 118.10406692 > A54 122.66342635 > A55 121.89396438 > A56 110.64441277 > A57 122.33656044 > A58 110.72586580 > A59 75.77569400 > A60 151.45501032 > A61 137.82309893 > D1 -131.29401077 > D2 4.71248206 > D3 -4.17451691 > D4 139.24599361 > D5 -137.90475716 > D6 136.31972875 > D7 -2.65035711 > D8 5.40917783 > D9 142.15306462 > D10 -134.48111909 > D11 148.77187700 > D12 -154.33691933 > D13 -0.58189534 > D14 -145.96400765 > D15 143.39371857 > D16 142.37055017 > D17 -141.27014893 > D18 -6.39399844 > D19 -147.71544078 > D20 149.78071669 > D21 139.61638910 > D22 -145.49916449 > D23 136.99934622 > D24 6.01366097 > D25 -1.13756326 > D26 -5.31665408 > D27 -143.42438392 > D28 -123.51819190 > D29 126.67061740 > D30 -145.67329842 > D31 -145.05285376 > D32 137.84458011 > D33 -131.19227318 > D34 141.49237696 > D35 138.46605674 > D36 -139.87911290 > D37 3.66002443 > D38 142.27756896 > D39 141.01812043 > D40 0.24012552 > D41 8.08909302 > D42 143.77994769 > D43 -5.27843782 > D44 -143.51860138 > D45 3.28742012 > D46 150.95939862 > D47 2.54541959 > D48 -144.15543236 > D49 9.43493565 > D50 -149.79947315 > D51 138.58943548 > D52 -153.66662567 > D53 -0.15948487 > D54 -137.23879800 > D55 -9.49738507 > D56 0.63094265 > D57 140.72828435 > D58 145.46118960 > D59 158.93343134 > D60 172.38728935 > Annihilation of the first spin contaminant: > S**2 before annihilation 0.0000, after 0.0000 > Convergence failure -- run terminated. > Error termination via Lnk1e in /root/g03/l502.exe at Sat Nov 21 07:34:00 > 2009. > Job cpu time: 6 days 6 hours 42 minutes 19.0 seconds. > File lengths (MBytes): RWF=3D 359 Int=3D 0 D2E=3D 0 Chk=3D 55 = Scr >=20 > what should I do in order to solve this error? >=20 >=20 >=20 > -=3D This is automatically added to each message by the mailing script =3D->=20>=20>=20>=20>=20>=20>=20>=20>=20 >=20 From owner-chemistry@ccl.net Thu Mar 11 07:55:01 2010 From: "Dr P Ramasami ramchemi..intnet.mu" To: CCL Subject: CCL: Symposium on Computational Chemistry in Chemical Education Message-Id: <-41418-100311055635-9232-DfGmdcsIzmVEJPGdxcv0kA*server.ccl.net> X-Original-From: "Dr P Ramasami" Content-Type: multipart/alternative; boundary="----=_NextPart_000_0088_01CAC126.2DE327A0" Date: Thu, 11 Mar 2010 14:21:45 +0400 MIME-Version: 1.0 Sent to CCL by: "Dr P Ramasami" [ramchemi_._intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_0088_01CAC126.2DE327A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Symposium on Computational Chemistry in Chemical Education =20 We are planning to have a symposium on Computational Chemistry in = Chemical Education. =20 This symposium will be held as part of the 21st International Conference = on Chemical Education (21st ICCE). =20 21st ICCE will be held from 8th to 13th August 2010, Taipei, Taiwan. http://icce2010.gise.ntnu.edu.tw =20 The theme of the 21st ICCE is Chemistry Education and Sustainability in = the Global Age. =20 I am inviting you to submit a title and an abstract to be considered in = this symposium. Kindly send your abstract to ramchemi^^^intnet.mu =20 Please see below for more details about the symposium. =20 Feel free to contact me for any queries. =20 Assoc Prof (Dr) Ponnadurai Ramasami ramchemi^^^intnet.mu =20 CSci, CChem, FICCE, FRSC Head of the Department of Chemistry Department of Chemistry Faculty of Science University of Mauritius Mauritius Tel: 00-230-2570315 Fax: 00-230-4656928 -------------------------------------------------------------------------= ------- Details about symposium =20 Computational chemistry involves the use of theoretical methods and = computers to solve chemical problems. It has progressed with the = explosive increase of computational power and availability of = user-friendly software.=20 =20 At the start of the new decade, computational chemistry offers a wide = choice of menu for chemistry education. Computational chemistry is = integrating the chemistry curriculum at University level and students = are taught the basic principles so that they are well prepared for = research projects. =20 This symposium aims to gather all those using computational chemistry in = chemical education to be on the same platform. Participants can present: = (i) their experience in teaching this component of chemistry; (ii) the = results that have been obtained in using computational chemistry in = practicals and research projects and (iii) any other aspect of = computational chemistry in chemical education. =20 Surprisingly, many students and even facilitators view computational = chemistry with fear. One of the outcomes of this symposium is to = eradicate any fear and encourages students and facilitators for a = paradigm shift. In this way one will feel more confident in using = computational chemistry to solve problems dealing with fundamental and = applied chemistry. =20 -------------------------------------------------------------------------= ------- ------=_NextPart_000_0088_01CAC126.2DE327A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Symposium on Computational Chemistry in Chemical=20 Education

 

We are planning to have a symposium on = Computational=20 Chemistry in Chemical Education.

 

This symposium will be held as part of the=20 21st International Conference on Chemical Education = (21st=20 ICCE).

 

21st ICCE will be held from = 8th to=20 13th August 2010, Taipei, = Taiwan.

http://icce2010.gise.ntnu.edu.t= w

 

The theme of the=20 21st ICCE is Chemistry = Education and=20 Sustainability in the Global Age.

 

I am inviting you to submit a title and an = abstract to be=20 considered in this symposium. Kindly send your abstract to ramchemi^^^intnet.mu

 

Please see below for more details about the=20 symposium.

 

Feel free to contact me for any=20 queries.

 

Assoc Prof (Dr) Ponnadurai=20 Ramasami

ramchemi^^^intnet.mu

 

CSci, CChem, FICCE, FRSC
Head of the = Department of=20 Chemistry
Department of Chemistry
Faculty of Science
University = of=20 Mauritius
Mauritius

Tel:=20 00-230-2570315
Fax: 00-230-4656928

Details about = symposium

 

Computational chemistry involves the use of theoretical = methods=20 and computers to solve chemical problems. It has progressed with the = explosive=20 increase of computational power and availability of user-friendly = software.

 

At the start of the = new decade,=20 computational chemistry offers a wide choice of menu for chemistry=20 education. Computational chemistry is integrating the chemistry=20 curriculum at University level and students are taught the basic = principles so=20 that they are well prepared for research projects.

 

This = symposium aims to=20 gather all those using computational chemistry in chemical education to = be on=20 the same platform. Participants can present: (i) their experience in = teaching=20 this component of chemistry; (ii) the results that have been obtained in = using=20 computational chemistry in practicals and research projects and (iii) = any other=20 aspect of computational chemistry in chemical education.

 

Surprisingly, many=20 students and even facilitators view computational chemistry with fear. = One of=20 the outcomes of this symposium is to eradicate any fear and encourages = students=20 and facilitators for a paradigm shift. In this way one will feel more = confident=20 in using computational chemistry to solve problems dealing with = fundamental and=20 applied chemistry.

 

------=_NextPart_000_0088_01CAC126.2DE327A0-- From owner-chemistry@ccl.net Thu Mar 11 08:34:00 2010 From: "Emilio Xavier Esposito emilio.esposito%gmail.com" To: CCL Subject: CCL: COMP's Spring and Fall 2010 National ACS meetings Message-Id: <-41419-100310171022-25253-oaST1ZfkIX5ERrKFo8gb9g()server.ccl.net> X-Original-From: Emilio Xavier Esposito Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=windows-1252 Date: Wed, 10 Mar 2010 15:19:37 -0500 MIME-Version: 1.0 Sent to CCL by: Emilio Xavier Esposito [emilio.esposito_-_gmail.com] Hi The COMP technical program for the San Francisco ACS meeting (Sunday, March 21 through Thursday, March 25th, 2010) is available by visiting to the ACS website (http://www.acs.org) and following the links: Meetings | Spring 2010 National Meeting & Exposition | Online Technical Program | Divisions tab | COMP. The COMP Division is proud to present the following symposia: - ACS Award for Computers in Chemical and Pharmaceutical Research: Symposium in Honor of Kenneth M. Merz, Jr. - Advances in Conformational Sampling - Chemical Computing Group Excellence Award - Drug Discovery - Generalized-Ensemble Simulation Methods: Symposium in Honor of Dr. Bernd Berg's 60th Birthday - Hewlett-Packard Scholar Awards - Molecular Mechanics - The COMP Poster Session - Quantum Chemistry - Recent Advances in Computational Methods - Sci-Mix - Thomas Kuhn Paradigm Shift Award Symposium - Cheminformatics Tools and High-throughput Approaches for the Discovery of New Materials (Co-sponsored with CINF) - Predicting Molecular Properties of the Mineral-Water Interface: Challenges and Opportunities for High Performance Computing (Co-sponsored with GEOC) - Visual Analysis of Chemical Data (Co-sponsored with CINF) Abstracts are now being accepted for the Boston National Meeting (Sunday, August 22nd through Thursday August 26th, 2010) and can be submitted using the Program and Abstract Creation System (PACS) at http://abstracts.acs.org . Abstracts are due by Tuesday, March 30th, 2010 and the tentative symposia are: - The Journal of Chemical Information and Modeling's 50th Anniversary Sympo= sium - Docking & Scoring: What have we learned and where are we now? This symposium consists of three distinct areas that discuss: - Learnings from docking and scoring evaluations with a pharmaceutically relevant data set - Computational Approaches for Fragment Screening - A Review of Docking Programs - Success Stories in Computer-Guided Chemistry - Using Waters Explicitly in Drug Discovery - Frontiers of Condensed Phase Theory and Simulation: A Tribute to Bruce J. Berne - The PDB and Chemistry - Targeting Gram-Negative Pathogens - Tautomers and Biology - The Community Structure-Activity Resource (CSAR) Scoring Challenge - The Cheminformatic aspects of High Throughput Screening: from the libraries, to the robots, to the models - Scripting & Programming This symposium consists of two distinct areas that discuss: - Cross Pharma Collaboration in High Performance Computing - HPC on the Cheap - An Emerging Challenge in Multiscale Modeling and Simulation: Mechanistic Understandings - Molecular Mechanics - Quantum Chemistry - Drug Discovery - Chemical Computing Group Excellence Award - Hewlett-Packard Young Scholars Award - The COMP Poster Session - SciMix The COMP Division is co-sponsoring the following symposia with other Divisi= ons: =91Simulation of Interfaces=92 with the PMSE Division =91Computer Modeling: The Wave of the Future and its Benefits for Small Business Owners=92 with the SCHB Division Those interested in participating in these symposia should submit their abstracts through the respective Divisions. Please feel free to contact us if you have questions about the COMP technical programs for the upcoming meetings or if you are interested in organizing a symposium within the COMP Division for a 2011 National Meeting. We have a great technical program at both meetings and we hope that you are able to attend. Sincerely Jeffry D. Madura, Emilio Xavier Esposito, and M. Katharine Holloway The COMP Programming Board COMP Division of the ACS Follow COMP on twitter! http://twitter.com/acscomp From owner-chemistry@ccl.net Thu Mar 11 09:05:01 2010 From: "Kimikazu Sugimori kimikazu.sugimori^gmail.com" To: CCL Subject: CCL:G: Isotope Message-Id: <-41420-100311065656-1562-sSf71vWAguoQUUQXXAHEzw[A]server.ccl.net> X-Original-From: "Kimikazu Sugimori" Date: Thu, 11 Mar 2010 06:56:52 -0500 Sent to CCL by: "Kimikazu Sugimori" [kimikazu.sugimori()gmail.com] Hi Jamin, I think it's true the Born-Oppenheimer approx. based calculation can only know same equilibrium geometry of the isotopomer. So we should solve Schroedinger equation without BO or obtain the solution (eigen values and functions) from the anharmonic potential. Wavepacket dynamics, classical trajectory, ab initio or Car-Parrinello MD, or anharmonic correction for normal mode (harmonic oscillator) analysis are alternatives for vibrationally averaged properties. Kimikazu -- Kimikazu SUGIMORI, Ph.D Kinjo University > "Jamin Krinsky jamink(a)berkeley.edu" wrote: > > Sent to CCL by: Jamin Krinsky [jamink,+,berkeley.edu] > --0016362842429aeccd048176246e > Content-Type: text/plain; charset=ISO-8859-1 > > Hi Prasenjit, > In a normal ab initio calculation (DFT, etc.) you are assuming the > Born-Oppenheimer approximation that the nuclei are not moving, so you are > going to get the same geometry for H and D substitution. What will change > with isotope are frequency-dependent properties: zero point energies, etc. > The reason why X-D bonds are shorter than X-H bonds is that the lowest > vibrational level of X-D is lower than that for X-H, so it sits closer two > the equilibrium geometry at the BOTTOM of an anharmonic potential well. I > think you'd have to solve a frequency-coupled nuclear Schrodinger equation > to get that behavior in a geometry optimization. Please someone correct me > if I'm wrong. > Regards, > Jamin > > > On Tue, Mar 9, 2010 at 9:59 AM, Prasenjit SEAL prasenjit.seal|,| > crm2.uhp-nancy.fr wrote: > > > > > Sent to CCL by: Prasenjit SEAL [prasenjit.seal##crm2.uhp-nancy.fr] > > Hi CCL subscribers, > > > > Can anybody tell me which software can perform optimization of isotopes? I > > want to perform a geometry optimization of D2 and HD molecules. > > > > If it is Gaussian or MOLPRO, then how I should proceed? > > > > Thanks in advance. > > > > Cheers, > > PShttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > > http://server.ccl.net/chemistry/announcements/conferences/> > > > > > > > -- > Jamin L Krinsky, Ph.D. > Molecular Graphics and Computation Facility > 175 Tan Hall, University of California, Berkeley, CA 94720 > jamink-*-berkeley.edu, 510-643-0616 > http://glab.cchem.berkeley.edu > > --0016362842429aeccd048176246e > Content-Type: text/html; charset=ISO-8859-1 > Content-Transfer-Encoding: quoted-printable > > Hi Prasenjit,
In a normal ab initio calculation (DFT, etc.) you are assu= > ming the Born-Oppenheimer approximation that the nuclei are not moving, so = > you are going to get the same geometry for H and D substitution. What will = > change with isotope are frequency-dependent properties: zero point energies= > , etc. The reason why X-D bonds are shorter than X-H bonds is that the lowe= > st vibrational level of X-D is lower than that for X-H, so it sits closer t= > wo the equilibrium geometry at the BOTTOM of an anharmonic potential well. = > I think you'd have to solve a frequency-coupled nuclear Schrodinger equ= > ation to get that behavior in a geometry optimization. Please someone corre= > ct me if I'm wrong.
> Regards,
Jamin


On Tue, Mar 9, 2010= > at 9:59 AM, Prasenjit SEAL prasenjit.seal|,| cy.fr">crm2.uhp-nancy.fr < chemistry-*-ccl.net">owner-chemistry-*-ccl.net> wrote:
>
r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
> Sent to CCL by: Prasenjit SEAL [prasenjit.seal## nancy.fr" target=3D"_blank">crm2.uhp-nancy.fr]
> Hi CCL subscribers,
>
> Can anybody tell me which software can perform optimization of isotopes? I = > want to perform a geometry optimization of D2 and HD molecules.
>
> If it is Gaussian or MOLPRO, then how I should proceed?
>
> Thanks in advance.
>
> Cheers,
> PS
>
>
>
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>



--
Jamin L Krinsky, Ph.D.<= > br>Molecular Graphics and Computation Facility
175 Tan Hall, University = > of California, Berkeley, CA 94720
>jamink-*-berkeley.edu, 510-643-0616
> http://glab.cchem.berkeley.edu a>

> > --0016362842429aeccd048176246e-- > > From owner-chemistry@ccl.net Thu Mar 11 09:42:01 2010 From: "Prasenjit.Seal!=!crm2.uhp-nancy.fr" To: CCL Subject: CCL:G: oniom optimization Message-Id: <-41421-100311080524-16693-Usu0dEtqcuEEaU8x86m3Dw*|*server.ccl.net> X-Original-From: Prasenjit.Seal() crm2.uhp-nancy.fr Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 11 Mar 2010 14:05:08 +0100 MIME-Version: 1.0 Sent to CCL by: Prasenjit.Seal_._crm2.uhp-nancy.fr Selon "sina rastegar sina_rastegar1979..yahoo.com" : > > Sent to CCL by: "sina rastegar" [sina_rastegar1979_._yahoo.com] > hello > i have an optimization problem which is in the scf link.(link l502) > %nprocshared=4 > # opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g) > > Title Card Required > > 0 1 0 1 0 1 > B 0 1.58585500 -1.82270800 -2.63772500 L > C 0 X1 -0.51506100 -2.47950500 L H 5 0.0000 > C 0 X2 Y1 -1.48169000 L > C 1 B3 3 A2 2 D1 > 0 L > C 2 B4 1 A3 3 D2 > 0 H > C 3 B5 1 A4 2 D3 > 0 L H 11 0.0000 > C 4 B6 1 A5 3 D4 > 0 L > C 2 B7 1 A6 3 D5 > 0 L > C 3 B8 1 A7 2 D6 > 0 L > C 4 B9 1 A8 3 D7 > 0 L > C 6 B10 3 A9 1 D8 > 0 H > C 8 B11 2 A10 1 D9 > 0 L > B 5 B12 2 A11 1 D10 > 0 H > B 6 B13 3 A12 1 D11 > 0 L > C 9 B14 3 A13 1 D12 > 0 L > C 10 B15 4 A14 1 D13 > 0 L > B 7 B16 4 A15 1 D14 > 0 L > C 10 B17 4 A16 1 D15 > 0 L > C 11 B18 6 A17 3 D16 > 0 H > C 14 B19 6 A18 3 D17 > 0 L > C 18 B20 10 A19 4 D18 > 0 L > B 18 B21 10 A20 4 D19 > 0 L > C 16 B22 10 A21 4 D20 > 0 L > B 15 B23 9 A22 3 D21 > 0 L > C 19 B24 11 A23 6 D22 > 0 H > C 17 B25 7 A24 4 D23 > 0 L > C 26 B26 17 A25 7 D24 > 0 L > C 12 B27 8 A26 2 D25 > 0 L H 13 0.0000 > B 19 B28 11 A27 6 D26 > 0 L H 19 0.0000 > C 23 B29 16 A28 10 D27 > 0 L > C 24 B30 15 A29 9 D28 > 0 L > C 20 B31 14 A30 6 D29 > 0 L > C 28 B32 12 A31 8 D30 > 0 L > B 27 B33 26 A32 17 D31 > 0 L > C 22 B34 18 A33 10 D32 > 0 L > C 21 B35 18 A34 10 D33 > 0 L > C 36 B36 21 A35 18 D34 > 0 L > C 25 B37 19 A36 11 D35 > 0 L H 25 0.0000 > C 32 B38 20 A37 14 D36 > 0 L > C 39 B39 32 A38 20 D37 > 0 L > C 40 B40 39 A39 32 D38 > 0 L > C 33 B41 28 A40 12 D39 > 0 L > C 34 B42 27 A41 26 D40 > 0 L > C 43 B43 34 A42 27 D41 > 0 L > C 31 B44 24 A43 15 D42 > 0 L > C 45 B45 31 A44 24 D43 > 0 L > C 46 B46 45 A45 31 D44 > 0 L > C 35 B47 22 A46 18 D45 > 0 L > C 39 B48 32 A47 20 D46 > 0 L > B 41 B49 40 A48 39 D47 > 0 L > C 42 B50 33 A49 28 D48 > 0 L > B 51 B51 42 A50 33 D49 > 0 L > B 45 B52 31 A51 24 D50 > 0 L > C 44 B53 43 A52 34 D51 > 0 L > B 54 B54 44 A53 43 D52 > 0 L > C 47 B55 46 A54 45 D53 > 0 L > C 49 B56 39 A55 32 D54 > 0 L > C 54 B57 44 A56 43 D55 > 0 L > C 56 B58 47 A57 46 D56 > 0 L > C 57 B59 49 A58 39 D57 > 0 L > Ca 19 B60 11 A59 6 D58 > 0 H > H 61 B61 19 A60 11 D59 > 0 H > H 61 B62 19 A61 11 D60 > 0 H > > X1 2.38003100 > X2 1.56642000 > B3 1.55310875 > B4 1.41976076 > B5 1.44933813 > B6 1.41564073 > B7 1.47913179 > B8 1.48135236 > B9 1.43968521 > B10 1.41636224 > B11 1.41065845 > B12 1.51837290 > B13 1.57944043 > B14 1.42696239 > B15 1.45185999 > B16 1.52913065 > B17 1.49887927 > B18 1.47952310 > B19 1.54428880 > B20 1.38371471 > B21 1.52864907 > B22 1.49909578 > B23 1.50394395 > B24 1.47151482 > B25 1.52755988 > B26 1.38168426 > B27 1.46944080 > B28 1.52325757 > B29 1.38127377 > B30 1.57350182 > B31 1.41622292 > B32 1.42357761 > B33 1.54964456 > B34 1.53134770 > B35 1.49246923 > B36 1.45766652 > B37 1.40809662 > B38 1.51877271 > B39 1.48034543 > B40 1.39890321 > B41 1.47256783 > B42 1.50257451 > B43 1.42466424 > B44 1.41168861 > B45 1.48290140 > B46 1.40570635 > B47 1.42065882 > B48 1.39131518 > B49 1.54401397 > B50 1.40847374 > B51 1.54906135 > B52 1.53080783 > B53 1.50125572 > B54 1.50928430 > B55 1.49486606 > B56 1.47862640 > B57 1.41396911 > B58 1.38543439 > B59 1.44218636 > B60 2.42562964 > B61 2.77167492 > B62 2.72743093 > Y1 -2.76895800 > A2 119.59203116 > A3 118.64429771 > A4 121.46089577 > A5 107.45817205 > A6 107.04812724 > A7 118.47889163 > A8 119.10884628 > A9 118.36544961 > A10 123.12964080 > A11 115.73667020 > A12 106.55320191 > A13 111.31001601 > A14 119.86123699 > A15 118.80243951 > A16 121.72386444 > A17 120.34210403 > A18 118.73569658 > A19 120.09022529 > A20 106.96185909 > A21 109.50341820 > A22 118.64359606 > A23 108.51105251 > A24 120.02827708 > A25 119.04058150 > A26 119.21986639 > A27 120.96500032 > A28 121.73810462 > A29 121.27930680 > A30 121.05918753 > A31 113.18982919 > A32 118.99724935 > A33 118.84160396 > A34 119.87967353 > A35 110.05255651 > A36 122.26015256 > A37 111.09970654 > A38 108.16586652 > A39 119.05455593 > A40 119.68702965 > A41 118.47691552 > A42 119.03089316 > A43 107.61769723 > A44 112.51161269 > A45 118.95147587 > A46 118.13203770 > A47 119.12281922 > A48 121.34098506 > A49 119.24776350 > A50 121.00283878 > A51 118.05442502 > A52 110.78434679 > A53 118.10406692 > A54 122.66342635 > A55 121.89396438 > A56 110.64441277 > A57 122.33656044 > A58 110.72586580 > A59 75.77569400 > A60 151.45501032 > A61 137.82309893 > D1 -131.29401077 > D2 4.71248206 > D3 -4.17451691 > D4 139.24599361 > D5 -137.90475716 > D6 136.31972875 > D7 -2.65035711 > D8 5.40917783 > D9 142.15306462 > D10 -134.48111909 > D11 148.77187700 > D12 -154.33691933 > D13 -0.58189534 > D14 -145.96400765 > D15 143.39371857 > D16 142.37055017 > D17 -141.27014893 > D18 -6.39399844 > D19 -147.71544078 > D20 149.78071669 > D21 139.61638910 > D22 -145.49916449 > D23 136.99934622 > D24 6.01366097 > D25 -1.13756326 > D26 -5.31665408 > D27 -143.42438392 > D28 -123.51819190 > D29 126.67061740 > D30 -145.67329842 > D31 -145.05285376 > D32 137.84458011 > D33 -131.19227318 > D34 141.49237696 > D35 138.46605674 > D36 -139.87911290 > D37 3.66002443 > D38 142.27756896 > D39 141.01812043 > D40 0.24012552 > D41 8.08909302 > D42 143.77994769 > D43 -5.27843782 > D44 -143.51860138 > D45 3.28742012 > D46 150.95939862 > D47 2.54541959 > D48 -144.15543236 > D49 9.43493565 > D50 -149.79947315 > D51 138.58943548 > D52 -153.66662567 > D53 -0.15948487 > D54 -137.23879800 > D55 -9.49738507 > D56 0.63094265 > D57 140.72828435 > D58 145.46118960 > D59 158.93343134 > D60 172.38728935 > Annihilation of the first spin contaminant: > S**2 before annihilation 0.0000, after 0.0000 > Convergence failure -- run terminated. > Error termination via Lnk1e in /root/g03/l502.exe at Sat Nov 21 07:34:00 > 2009. > Job cpu time: 6 days 6 hours 42 minutes 19.0 seconds. > File lengths (MBytes): RWF= 359 Int= 0 D2E= 0 Chk= 55 Scr > > what should I do in order to solve this error?> > > Dear Sina, May be you can loose the convergence criteria by setting scf=conver=4/5 in the route section. Best regards, PS From owner-chemistry@ccl.net Thu Mar 11 10:16:01 2010 From: "Nuno A. G. Bandeira nuno.bandeira-.-ist.utl.pt" To: CCL Subject: CCL:G: NBO3.0 :Not enough core storage is available Message-Id: <-41422-100311083252-3136-gl69Iuwl/7JvsYOAvDJ0tg^^server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Type: multipart/alternative; boundary="------------030007060705040307090507" Date: Thu, 11 Mar 2010 13:54:50 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira|a|ist.utl.pt] This is a multi-part message in MIME format. --------------030007060705040307090507 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 7bit On 11-03-2010 12:09, may abdelghani may01dz{}yahoo.fr wrote: > > "Note that all NBO output is formatted to a maximum 80-character width > for convenient display on a computer terminal. The NBO heading echoes > any requested keywords (none for the present default cas ) and shows > an estimate of the memory requirements (in double precision words) for > the separate steps of the NBO process, compared to the total allocated > memory available through your ESS process*/. Increase the memory > allocated to your ESS process if the estimated NBO requests exceed the > available storage./*" > > > the application of this solution, to my ESS program, is the subject of > this message. My ESS program is ADF. > Dear May Abdelgani, The memory used on ADF is irrelevant for your purpose. In fact ADF will use memory automatically as it needs to. Since ADF does not need to be directly interfaced with NBO in the same way Gaussian does for some specific jobs like NCS and the like, the only thing you need is a FILE47 and NBO will run self-sufficiently. Since the NBO 3.0 version is very old, you'll need to recompile the program to allocate a larger memory, since in 1990 the use of memory was very modest. Have you tried using my precompiled binary for Windows ? I remember increasing the MEMORY key to a higher value when I compiled it: http://cqb.fc.ul.pt/intheochem/nuno/data/gennbo.zip Cheers, Nuno -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno/ -- --------------030007060705040307090507 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit On 11-03-2010 12:09, may abdelghani may01dz{}yahoo.fr wrote:

"Note that all NBO output is formatted to a maximum 80-character width for convenient display on a computer terminal. The NBO heading echoes any requested keywords (none for the present default cas ) and shows an estimate of the memory requirements (in double precision words) for the separate steps of the NBO process,  compared to the total allocated memory available through your ESS process. Increase the memory allocated to your ESS process if the estimated NBO requests exceed the available storage."


the application of this solution, to my ESS program, is the subject of this message. My ESS program is ADF.

Dear May Abdelgani,

The memory used on ADF is irrelevant for your purpose. In fact ADF will use memory automatically as it needs to. Since ADF does not need to be directly interfaced with NBO in the same way Gaussian does for some specific jobs like NCS and the like, the only thing you need is a FILE47 and NBO will run self-sufficiently.

Since the NBO 3.0 version is very old, you'll need to recompile the program to allocate a larger memory, since in 1990 the use of memory was very modest.

Have you tried using my precompiled binary for Windows ? I remember increasing the MEMORY key to a higher value when I compiled it:

http://cqb.fc.ul.pt/intheochem/nuno/data/gennbo.zip

Cheers,
Nuno


-- 
Nuno A. G. Bandeira, AMRSC  
Laboratoire de Chimie LR6
Ecole Normale Superieure de Lyon
46, Allee d'Italie
69364 Lyon Cedex 07 - France 
http://cqb.fc.ul.pt/intheochem/nuno/
--
--------------030007060705040307090507-- From owner-chemistry@ccl.net Thu Mar 11 11:02:00 2010 From: "Phil Hasnip pjh503^york.ac.uk" To: CCL Subject: CCL:G: Isotope Message-Id: <-41423-100311104651-17043-aszFUbp95PC7IgqbOoMC/g .. server.ccl.net> X-Original-From: Phil Hasnip Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Thu, 11 Mar 2010 15:21:15 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: Phil Hasnip [pjh503{=}york.ac.uk] > I think it's true the Born-Oppenheimer approx. based calculation can > only know same equilibrium geometry of the isotopomer. That's not quite true, the quantum nature of the nuclei can be added back in using path-integral methods. As an example, the CASTEP computer program will perform path-integral molecular dynamics (PIMD) and by averaging the ionic positions over the PIMD run you could obtain the finite-temperature geometries for H and D (which would be different in general). A side-effect of this method is that *all* the nuclei are treated as quantum particles, not just the "light" nuclei. Alternatively if there's only one light ion you could use a DFT method to map out the potential-energy surface, and then use a simple quantum mechanical solver to compute the groundstate for H and D. Yours, Phil Hasnip >> "Jamin Krinsky jamink(a)berkeley.edu" wrote: >> >> Sent to CCL by: Jamin Krinsky [jamink,+,berkeley.edu] >> --0016362842429aeccd048176246e >> Content-Type: text/plain; charset=ISO-8859-1 >> >> Hi Prasenjit, >> In a normal ab initio calculation (DFT, etc.) you are assuming the >> Born-Oppenheimer approximation that the nuclei are not moving, so you are >> going to get the same geometry for H and D substitution. What will change >> with isotope are frequency-dependent properties: zero point energies, etc. >> The reason why X-D bonds are shorter than X-H bonds is that the lowest >> vibrational level of X-D is lower than that for X-H, so it sits closer two >> the equilibrium geometry at the BOTTOM of an anharmonic potential well. I >> think you'd have to solve a frequency-coupled nuclear Schrodinger equation >> to get that behavior in a geometry optimization. Please someone correct me >> if I'm wrong. >> Regards, >> Jamin >> >> >> On Tue, Mar 9, 2010 at 9:59 AM, Prasenjit SEAL prasenjit.seal|,| >> crm2.uhp-nancy.fr wrote: >> >>> >>> Sent to CCL by: Prasenjit SEAL [prasenjit.seal##crm2.uhp-nancy.fr] >>> Hi CCL subscribers, >>> >>> Can anybody tell me which software can perform optimization of isotopes? I >>> want to perform a geometry optimization of D2 and HD molecules. >>> >>> If it is Gaussian or MOLPRO, then how I should proceed? >>> >>> Thanks in advance. >>> >>> Cheers, >>> PShttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: >>> http://server.ccl.net/chemistry/announcements/conferences/> >>> >>> >> >> >> -- >> Jamin L Krinsky, Ph.D. >> Molecular Graphics and Computation Facility >> 175 Tan Hall, University of California, Berkeley, CA 94720 >> jamink-*-berkeley.edu, 510-643-0616 >> http://glab.cchem.berkeley.edu >> >> --0016362842429aeccd048176246e >> Content-Type: text/html; charset=ISO-8859-1 >> Content-Transfer-Encoding: quoted-printable >> >> Hi Prasenjit,
In a normal ab initio calculation (DFT, etc.) you are assu= >> ming the Born-Oppenheimer approximation that the nuclei are not moving, so = >> you are going to get the same geometry for H and D substitution. What will = >> change with isotope are frequency-dependent properties: zero point energies= >> , etc. The reason why X-D bonds are shorter than X-H bonds is that the lowe= >> st vibrational level of X-D is lower than that for X-H, so it sits closer t= >> wo the equilibrium geometry at the BOTTOM of an anharmonic potential well. = >> I think you'd have to solve a frequency-coupled nuclear Schrodinger equ= >> ation to get that behavior in a geometry optimization. Please someone corre= >> ct me if I'm wrong.
>> Regards,
Jamin


On Tue, Mar 9, 2010= >> at 9:59 AM, Prasenjit SEAL prasenjit.seal|,|> cy.fr">crm2.uhp-nancy.fr <> chemistry-*-ccl.net">owner-chemistry-*-ccl.net> wrote:
>>
> r-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
>> Sent to CCL by: Prasenjit SEAL [prasenjit.seal##> nancy.fr" target=3D"_blank">crm2.uhp-nancy.fr]
>> Hi CCL subscribers,
>>
>> Can anybody tell me which software can perform optimization of isotopes? I = >> want to perform a geometry optimization of D2 and HD molecules.
>>
>> If it is Gaussian or MOLPRO, then how I should proceed?
>>
>> Thanks in advance.
>>
>> Cheers,
>> PS
>>
>>
>>
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>>



--
Jamin L Krinsky, Ph.D.<= >> br>Molecular Graphics and Computation Facility
175 Tan Hall, University = >> of California, Berkeley, CA 94720
>> jamink-*-berkeley.edu, 510-643-0616
>> http://glab.cchem.berkeley.edu> a>

>> >> --0016362842429aeccd048176246e--> > > -- ------------------------------------------------------- Dr Phil Hasnip Email: pjh503(-)york.ac.uk Dept of Physics University of York Tel: +44 (0)1904 434624 York YO10 5DD From owner-chemistry@ccl.net Thu Mar 11 12:00:01 2010 From: "Jamin Krinsky jamink_-_berkeley.edu" To: CCL Subject: CCL:G: oniom optimization Message-Id: <-41424-100311115642-30728-+WSWHe8948LaxGxHYwkEqg!=!server.ccl.net> X-Original-From: Jamin Krinsky Content-Type: multipart/alternative; boundary=001636426fe3ac78b80481894ae7 Date: Thu, 11 Mar 2010 08:56:10 -0800 MIME-Version: 1.0 Sent to CCL by: Jamin Krinsky [jamink..berkeley.edu] --001636426fe3ac78b80481894ae7 Content-Type: text/plain; charset=ISO-8859-1 Dear Sina, In cases where the above suggestions don't work, I've had good luck with the hybrid XQC convergence scheme, where it starts out with DIIS and converts to quadratic convergence after some number of steps if the wavefunction has not converged. For instance use scf=(xqc, maxconventionalcycles=60). This is much more efficient than using QC the whole time and lessens the likelyhood of arriving at a spurious local minimum in "SCF space." Regards, Jamin On Thu, Mar 11, 2010 at 5:05 AM, Prasenjit.Seal!=!crm2.uhp-nancy.fr < owner-chemistry_-_ccl.net> wrote: > > Sent to CCL by: Prasenjit.Seal_._crm2.uhp-nancy.fr > Selon "sina rastegar sina_rastegar1979..yahoo.com" ccl.net>: > > > > > Sent to CCL by: "sina rastegar" [sina_rastegar1979_._yahoo.com] > > hello > > i have an optimization problem which is in the scf link.(link l502) > > %nprocshared=4 > > # opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g) > > > > Title Card Required > > > > 0 1 0 1 0 1 > > B 0 1.58585500 -1.82270800 -2.63772500 L > > C 0 X1 -0.51506100 -2.47950500 L H 5 > 0.0000 > > C 0 X2 Y1 -1.48169000 L > > C 1 B3 3 A2 2 D1 > > 0 L > > C 2 B4 1 A3 3 D2 > > 0 H > > C 3 B5 1 A4 2 D3 > > 0 L H 11 0.0000 > > C 4 B6 1 A5 3 D4 > > 0 L > > C 2 B7 1 A6 3 D5 > > 0 L > > C 3 B8 1 A7 2 D6 > > 0 L > > C 4 B9 1 A8 3 D7 > > 0 L > > C 6 B10 3 A9 1 D8 > > 0 H > > C 8 B11 2 A10 1 D9 > > 0 L > > B 5 B12 2 A11 1 D10 > > 0 H > > B 6 B13 3 A12 1 D11 > > 0 L > > C 9 B14 3 A13 1 D12 > > 0 L > > C 10 B15 4 A14 1 D13 > > 0 L > > B 7 B16 4 A15 1 D14 > > 0 L > > C 10 B17 4 A16 1 D15 > > 0 L > > C 11 B18 6 A17 3 D16 > > 0 H > > C 14 B19 6 A18 3 D17 > > 0 L > > C 18 B20 10 A19 4 D18 > > 0 L > > B 18 B21 10 A20 4 D19 > > 0 L > > C 16 B22 10 A21 4 D20 > > 0 L > > B 15 B23 9 A22 3 D21 > > 0 L > > C 19 B24 11 A23 6 D22 > > 0 H > > C 17 B25 7 A24 4 D23 > > 0 L > > C 26 B26 17 A25 7 D24 > > 0 L > > C 12 B27 8 A26 2 D25 > > 0 L H 13 0.0000 > > B 19 B28 11 A27 6 D26 > > 0 L H 19 0.0000 > > C 23 B29 16 A28 10 D27 > > 0 L > > C 24 B30 15 A29 9 D28 > > 0 L > > C 20 B31 14 A30 6 D29 > > 0 L > > C 28 B32 12 A31 8 D30 > > 0 L > > B 27 B33 26 A32 17 D31 > > 0 L > > C 22 B34 18 A33 10 D32 > > 0 L > > C 21 B35 18 A34 10 D33 > > 0 L > > C 36 B36 21 A35 18 D34 > > 0 L > > C 25 B37 19 A36 11 D35 > > 0 L H 25 0.0000 > > C 32 B38 20 A37 14 D36 > > 0 L > > C 39 B39 32 A38 20 D37 > > 0 L > > C 40 B40 39 A39 32 D38 > > 0 L > > C 33 B41 28 A40 12 D39 > > 0 L > > C 34 B42 27 A41 26 D40 > > 0 L > > C 43 B43 34 A42 27 D41 > > 0 L > > C 31 B44 24 A43 15 D42 > > 0 L > > C 45 B45 31 A44 24 D43 > > 0 L > > C 46 B46 45 A45 31 D44 > > 0 L > > C 35 B47 22 A46 18 D45 > > 0 L > > C 39 B48 32 A47 20 D46 > > 0 L > > B 41 B49 40 A48 39 D47 > > 0 L > > C 42 B50 33 A49 28 D48 > > 0 L > > B 51 B51 42 A50 33 D49 > > 0 L > > B 45 B52 31 A51 24 D50 > > 0 L > > C 44 B53 43 A52 34 D51 > > 0 L > > B 54 B54 44 A53 43 D52 > > 0 L > > C 47 B55 46 A54 45 D53 > > 0 L > > C 49 B56 39 A55 32 D54 > > 0 L > > C 54 B57 44 A56 43 D55 > > 0 L > > C 56 B58 47 A57 46 D56 > > 0 L > > C 57 B59 49 A58 39 D57 > > 0 L > > Ca 19 B60 11 A59 6 D58 > > 0 H > > H 61 B61 19 A60 11 D59 > > 0 H > > H 61 B62 19 A61 11 D60 > > 0 H > > > > X1 2.38003100 > > X2 1.56642000 > > B3 1.55310875 > > B4 1.41976076 > > B5 1.44933813 > > B6 1.41564073 > > B7 1.47913179 > > B8 1.48135236 > > B9 1.43968521 > > B10 1.41636224 > > B11 1.41065845 > > B12 1.51837290 > > B13 1.57944043 > > B14 1.42696239 > > B15 1.45185999 > > B16 1.52913065 > > B17 1.49887927 > > B18 1.47952310 > > B19 1.54428880 > > B20 1.38371471 > > B21 1.52864907 > > B22 1.49909578 > > B23 1.50394395 > > B24 1.47151482 > > B25 1.52755988 > > B26 1.38168426 > > B27 1.46944080 > > B28 1.52325757 > > B29 1.38127377 > > B30 1.57350182 > > B31 1.41622292 > > B32 1.42357761 > > B33 1.54964456 > > B34 1.53134770 > > B35 1.49246923 > > B36 1.45766652 > > B37 1.40809662 > > B38 1.51877271 > > B39 1.48034543 > > B40 1.39890321 > > B41 1.47256783 > > B42 1.50257451 > > B43 1.42466424 > > B44 1.41168861 > > B45 1.48290140 > > B46 1.40570635 > > B47 1.42065882 > > B48 1.39131518 > > B49 1.54401397 > > B50 1.40847374 > > B51 1.54906135 > > B52 1.53080783 > > B53 1.50125572 > > B54 1.50928430 > > B55 1.49486606 > > B56 1.47862640 > > B57 1.41396911 > > B58 1.38543439 > > B59 1.44218636 > > B60 2.42562964 > > B61 2.77167492 > > B62 2.72743093 > > Y1 -2.76895800 > > A2 119.59203116 > > A3 118.64429771 > > A4 121.46089577 > > A5 107.45817205 > > A6 107.04812724 > > A7 118.47889163 > > A8 119.10884628 > > A9 118.36544961 > > A10 123.12964080 > > A11 115.73667020 > > A12 106.55320191 > > A13 111.31001601 > > A14 119.86123699 > > A15 118.80243951 > > A16 121.72386444 > > A17 120.34210403 > > A18 118.73569658 > > A19 120.09022529 > > A20 106.96185909 > > A21 109.50341820 > > A22 118.64359606 > > A23 108.51105251 > > A24 120.02827708 > > A25 119.04058150 > > A26 119.21986639 > > A27 120.96500032 > > A28 121.73810462 > > A29 121.27930680 > > A30 121.05918753 > > A31 113.18982919 > > A32 118.99724935 > > A33 118.84160396 > > A34 119.87967353 > > A35 110.05255651 > > A36 122.26015256 > > A37 111.09970654 > > A38 108.16586652 > > A39 119.05455593 > > A40 119.68702965 > > A41 118.47691552 > > A42 119.03089316 > > A43 107.61769723 > > A44 112.51161269 > > A45 118.95147587 > > A46 118.13203770 > > A47 119.12281922 > > A48 121.34098506 > > A49 119.24776350 > > A50 121.00283878 > > A51 118.05442502 > > A52 110.78434679 > > A53 118.10406692 > > A54 122.66342635 > > A55 121.89396438 > > A56 110.64441277 > > A57 122.33656044 > > A58 110.72586580 > > A59 75.77569400 > > A60 151.45501032 > > A61 137.82309893 > > D1 -131.29401077 > > D2 4.71248206 > > D3 -4.17451691 > > D4 139.24599361 > > D5 -137.90475716 > > D6 136.31972875 > > D7 -2.65035711 > > D8 5.40917783 > > D9 142.15306462 > > D10 -134.48111909 > > D11 148.77187700 > > D12 -154.33691933 > > D13 -0.58189534 > > D14 -145.96400765 > > D15 143.39371857 > > D16 142.37055017 > > D17 -141.27014893 > > D18 -6.39399844 > > D19 -147.71544078 > > D20 149.78071669 > > D21 139.61638910 > > D22 -145.49916449 > > D23 136.99934622 > > D24 6.01366097 > > D25 -1.13756326 > > D26 -5.31665408 > > D27 -143.42438392 > > D28 -123.51819190 > > D29 126.67061740 > > D30 -145.67329842 > > D31 -145.05285376 > > D32 137.84458011 > > D33 -131.19227318 > > D34 141.49237696 > > D35 138.46605674 > > D36 -139.87911290 > > D37 3.66002443 > > D38 142.27756896 > > D39 141.01812043 > > D40 0.24012552 > > D41 8.08909302 > > D42 143.77994769 > > D43 -5.27843782 > > D44 -143.51860138 > > D45 3.28742012 > > D46 150.95939862 > > D47 2.54541959 > > D48 -144.15543236 > > D49 9.43493565 > > D50 -149.79947315 > > D51 138.58943548 > > D52 -153.66662567 > > D53 -0.15948487 > > D54 -137.23879800 > > D55 -9.49738507 > > D56 0.63094265 > > D57 140.72828435 > > D58 145.46118960 > > D59 158.93343134 > > D60 172.38728935 > > Annihilation of the first spin contaminant: > > S**2 before annihilation 0.0000, after 0.0000 > > Convergence failure -- run terminated. > > Error termination via Lnk1e in /root/g03/l502.exe at Sat Nov 21 07:34:00 > > 2009. > > Job cpu time: 6 days 6 hours 42 minutes 19.0 seconds. > > File lengths (MBytes): RWF= 359 Int= 0 D2E= 0 Chk= 55 > Scr > > > > what should I do in order to solve this error?> > > > > > > > Dear Sina, > > May be you can loose the convergence criteria by setting scf=conver=4/5 in > the > route section. > > Best regards, > PS> > > -- Jamin L Krinsky, Ph.D. Molecular Graphics and Computation Facility 175 Tan Hall, University of California, Berkeley, CA 94720 jamink_-_berkeley.edu, 510-643-0616 http://glab.cchem.berkeley.edu --001636426fe3ac78b80481894ae7 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Sina,
In cases where the above suggestions don't work, I've= had=20 good luck with the hybrid XQC convergence scheme, where it starts out=20 with DIIS and converts to quadratic convergence after some number of=20 steps if the wavefunction has not converged. For instance use scf=3D(xqc,maxconventionalcycles=3D60). This is much mor= e efficient than using QC the whole time and lessens the likelyhood of arri= ving at a spurious local minimum in "SCF space."
Regards,
Jamin

On Thu, Mar 11, 2= 010 at 5:05 AM, Prasenjit.Seal!=3D!crm= 2.uhp-nancy.fr <owner-chemistry_-_ccl.net> wrote:

Sent to CCL by: Prasenjit.Seal_._crm2.uhp-nancy.fr
Selon "sina rastegar sina_rastegar1979..yahoo.com" <owner-chemistry]*[ccl.net>:

>
> Sent to CCL by: "sina =A0rastegar" [sina_rastegar1979_._yahoo.com]
> hello
> i have an optimization problem which is in the scf link.(link l502) > %nprocshared=3D4
> # opt oniom(umpw1pw91/6-311++g(d,p):ub3lyp/3-21g)
>
> Title Card Required
>
> 0 1 0 1 0 1
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00 =A0 =A01.58585500 =A0 -1.8227080= 0 =A0 -2.63772500 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00 =A0 =A0 =A0 =A0 =A0 =A0X1 =A0 -0= .51506100 =A0 -2.47950500 L H 5 =A0 0.0000
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A00 =A0 =A0 =A0 =A0 =A0 =A0X2 =A0 = =A0 =A0 =A0 =A0 =A0Y1 =A0 -1.48169000 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0B3 = =A0 =A03 =A0 =A0 =A0 =A0 =A0 =A0A2 =A0 =A02 =A0 =A0 =A0 =A0 =A0 =A0D1
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02 =A0 =A0 =A0 =A0 =A0 =A0B4 = =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0A3 =A0 =A03 =A0 =A0 =A0 =A0 =A0 =A0D2
> 0 H
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03 =A0 =A0 =A0 =A0 =A0 =A0B5 = =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0A4 =A0 =A02 =A0 =A0 =A0 =A0 =A0 =A0D3
> 0 L H 11 =A0 0.0000
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04 =A0 =A0 =A0 =A0 =A0 =A0B6 = =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0A5 =A0 =A03 =A0 =A0 =A0 =A0 =A0 =A0D4
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A02 =A0 =A0 =A0 =A0 =A0 =A0B7 = =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0A6 =A0 =A03 =A0 =A0 =A0 =A0 =A0 =A0D5
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A03 =A0 =A0 =A0 =A0 =A0 =A0B8 = =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0A7 =A0 =A02 =A0 =A0 =A0 =A0 =A0 =A0D6
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A04 =A0 =A0 =A0 =A0 =A0 =A0B9 = =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0A8 =A0 =A03 =A0 =A0 =A0 =A0 =A0 =A0D7
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 B10 =A0 = =A03 =A0 =A0 =A0 =A0 =A0 =A0A9 =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0D8
> 0 H
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A08 =A0 =A0 =A0 =A0 =A0 B11 =A0 = =A02 =A0 =A0 =A0 =A0 =A0 A10 =A0 =A01 =A0 =A0 =A0 =A0 =A0 =A0D9
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A05 =A0 =A0 =A0 =A0 =A0 B12 =A0 = =A02 =A0 =A0 =A0 =A0 =A0 A11 =A0 =A01 =A0 =A0 =A0 =A0 =A0 D10
> 0 H
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A06 =A0 =A0 =A0 =A0 =A0 B13 =A0 = =A03 =A0 =A0 =A0 =A0 =A0 A12 =A0 =A01 =A0 =A0 =A0 =A0 =A0 D11
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A09 =A0 =A0 =A0 =A0 =A0 B14 =A0 = =A03 =A0 =A0 =A0 =A0 =A0 A13 =A0 =A01 =A0 =A0 =A0 =A0 =A0 D12
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 10 =A0 =A0 =A0 =A0 =A0 B15 =A0 = =A04 =A0 =A0 =A0 =A0 =A0 A14 =A0 =A01 =A0 =A0 =A0 =A0 =A0 D13
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A07 =A0 =A0 =A0 =A0 =A0 B16 =A0 = =A04 =A0 =A0 =A0 =A0 =A0 A15 =A0 =A01 =A0 =A0 =A0 =A0 =A0 D14
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 10 =A0 =A0 =A0 =A0 =A0 B17 =A0 = =A04 =A0 =A0 =A0 =A0 =A0 A16 =A0 =A01 =A0 =A0 =A0 =A0 =A0 D15
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 11 =A0 =A0 =A0 =A0 =A0 B18 =A0 = =A06 =A0 =A0 =A0 =A0 =A0 A17 =A0 =A03 =A0 =A0 =A0 =A0 =A0 D16
> 0 H
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 14 =A0 =A0 =A0 =A0 =A0 B19 =A0 = =A06 =A0 =A0 =A0 =A0 =A0 A18 =A0 =A03 =A0 =A0 =A0 =A0 =A0 D17
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 18 =A0 =A0 =A0 =A0 =A0 B20 =A0 10= =A0 =A0 =A0 =A0 =A0 A19 =A0 =A04 =A0 =A0 =A0 =A0 =A0 D18
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 18 =A0 =A0 =A0 =A0 =A0 B21 =A0 10= =A0 =A0 =A0 =A0 =A0 A20 =A0 =A04 =A0 =A0 =A0 =A0 =A0 D19
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 16 =A0 =A0 =A0 =A0 =A0 B22 =A0 10= =A0 =A0 =A0 =A0 =A0 A21 =A0 =A04 =A0 =A0 =A0 =A0 =A0 D20
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 15 =A0 =A0 =A0 =A0 =A0 B23 =A0 = =A09 =A0 =A0 =A0 =A0 =A0 A22 =A0 =A03 =A0 =A0 =A0 =A0 =A0 D21
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 19 =A0 =A0 =A0 =A0 =A0 B24 =A0 11= =A0 =A0 =A0 =A0 =A0 A23 =A0 =A06 =A0 =A0 =A0 =A0 =A0 D22
> 0 H
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 17 =A0 =A0 =A0 =A0 =A0 B25 =A0 = =A07 =A0 =A0 =A0 =A0 =A0 A24 =A0 =A04 =A0 =A0 =A0 =A0 =A0 D23
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 26 =A0 =A0 =A0 =A0 =A0 B26 =A0 17= =A0 =A0 =A0 =A0 =A0 A25 =A0 =A07 =A0 =A0 =A0 =A0 =A0 D24
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 12 =A0 =A0 =A0 =A0 =A0 B27 =A0 = =A08 =A0 =A0 =A0 =A0 =A0 A26 =A0 =A02 =A0 =A0 =A0 =A0 =A0 D25
> 0 L H 13 =A0 0.0000
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 19 =A0 =A0 =A0 =A0 =A0 B28 =A0 11= =A0 =A0 =A0 =A0 =A0 A27 =A0 =A06 =A0 =A0 =A0 =A0 =A0 D26
> 0 L H 19 =A0 0.0000
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 23 =A0 =A0 =A0 =A0 =A0 B29 =A0 16= =A0 =A0 =A0 =A0 =A0 A28 =A0 10 =A0 =A0 =A0 =A0 =A0 D27
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 24 =A0 =A0 =A0 =A0 =A0 B30 =A0 15= =A0 =A0 =A0 =A0 =A0 A29 =A0 =A09 =A0 =A0 =A0 =A0 =A0 D28
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 20 =A0 =A0 =A0 =A0 =A0 B31 =A0 14= =A0 =A0 =A0 =A0 =A0 A30 =A0 =A06 =A0 =A0 =A0 =A0 =A0 D29
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 28 =A0 =A0 =A0 =A0 =A0 B32 =A0 12= =A0 =A0 =A0 =A0 =A0 A31 =A0 =A08 =A0 =A0 =A0 =A0 =A0 D30
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 27 =A0 =A0 =A0 =A0 =A0 B33 =A0 26= =A0 =A0 =A0 =A0 =A0 A32 =A0 17 =A0 =A0 =A0 =A0 =A0 D31
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 22 =A0 =A0 =A0 =A0 =A0 B34 =A0 18= =A0 =A0 =A0 =A0 =A0 A33 =A0 10 =A0 =A0 =A0 =A0 =A0 D32
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 21 =A0 =A0 =A0 =A0 =A0 B35 =A0 18= =A0 =A0 =A0 =A0 =A0 A34 =A0 10 =A0 =A0 =A0 =A0 =A0 D33
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 36 =A0 =A0 =A0 =A0 =A0 B36 =A0 21= =A0 =A0 =A0 =A0 =A0 A35 =A0 18 =A0 =A0 =A0 =A0 =A0 D34
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 25 =A0 =A0 =A0 =A0 =A0 B37 =A0 19= =A0 =A0 =A0 =A0 =A0 A36 =A0 11 =A0 =A0 =A0 =A0 =A0 D35
> 0 L H 25 =A0 0.0000
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 32 =A0 =A0 =A0 =A0 =A0 B38 =A0 20= =A0 =A0 =A0 =A0 =A0 A37 =A0 14 =A0 =A0 =A0 =A0 =A0 D36
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 39 =A0 =A0 =A0 =A0 =A0 B39 =A0 32= =A0 =A0 =A0 =A0 =A0 A38 =A0 20 =A0 =A0 =A0 =A0 =A0 D37
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 40 =A0 =A0 =A0 =A0 =A0 B40 =A0 39= =A0 =A0 =A0 =A0 =A0 A39 =A0 32 =A0 =A0 =A0 =A0 =A0 D38
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 33 =A0 =A0 =A0 =A0 =A0 B41 =A0 28= =A0 =A0 =A0 =A0 =A0 A40 =A0 12 =A0 =A0 =A0 =A0 =A0 D39
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 34 =A0 =A0 =A0 =A0 =A0 B42 =A0 27= =A0 =A0 =A0 =A0 =A0 A41 =A0 26 =A0 =A0 =A0 =A0 =A0 D40
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 43 =A0 =A0 =A0 =A0 =A0 B43 =A0 34= =A0 =A0 =A0 =A0 =A0 A42 =A0 27 =A0 =A0 =A0 =A0 =A0 D41
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 31 =A0 =A0 =A0 =A0 =A0 B44 =A0 24= =A0 =A0 =A0 =A0 =A0 A43 =A0 15 =A0 =A0 =A0 =A0 =A0 D42
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 45 =A0 =A0 =A0 =A0 =A0 B45 =A0 31= =A0 =A0 =A0 =A0 =A0 A44 =A0 24 =A0 =A0 =A0 =A0 =A0 D43
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 46 =A0 =A0 =A0 =A0 =A0 B46 =A0 45= =A0 =A0 =A0 =A0 =A0 A45 =A0 31 =A0 =A0 =A0 =A0 =A0 D44
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 35 =A0 =A0 =A0 =A0 =A0 B47 =A0 22= =A0 =A0 =A0 =A0 =A0 A46 =A0 18 =A0 =A0 =A0 =A0 =A0 D45
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 39 =A0 =A0 =A0 =A0 =A0 B48 =A0 32= =A0 =A0 =A0 =A0 =A0 A47 =A0 20 =A0 =A0 =A0 =A0 =A0 D46
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 41 =A0 =A0 =A0 =A0 =A0 B49 =A0 40= =A0 =A0 =A0 =A0 =A0 A48 =A0 39 =A0 =A0 =A0 =A0 =A0 D47
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 42 =A0 =A0 =A0 =A0 =A0 B50 =A0 33= =A0 =A0 =A0 =A0 =A0 A49 =A0 28 =A0 =A0 =A0 =A0 =A0 D48
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 51 =A0 =A0 =A0 =A0 =A0 B51 =A0 42= =A0 =A0 =A0 =A0 =A0 A50 =A0 33 =A0 =A0 =A0 =A0 =A0 D49
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 45 =A0 =A0 =A0 =A0 =A0 B52 =A0 31= =A0 =A0 =A0 =A0 =A0 A51 =A0 24 =A0 =A0 =A0 =A0 =A0 D50
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 44 =A0 =A0 =A0 =A0 =A0 B53 =A0 43= =A0 =A0 =A0 =A0 =A0 A52 =A0 34 =A0 =A0 =A0 =A0 =A0 D51
> 0 L
> =A0B =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 54 =A0 =A0 =A0 =A0 =A0 B54 =A0 44= =A0 =A0 =A0 =A0 =A0 A53 =A0 43 =A0 =A0 =A0 =A0 =A0 D52
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 47 =A0 =A0 =A0 =A0 =A0 B55 =A0 46= =A0 =A0 =A0 =A0 =A0 A54 =A0 45 =A0 =A0 =A0 =A0 =A0 D53
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 49 =A0 =A0 =A0 =A0 =A0 B56 =A0 39= =A0 =A0 =A0 =A0 =A0 A55 =A0 32 =A0 =A0 =A0 =A0 =A0 D54
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 54 =A0 =A0 =A0 =A0 =A0 B57 =A0 44= =A0 =A0 =A0 =A0 =A0 A56 =A0 43 =A0 =A0 =A0 =A0 =A0 D55
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 56 =A0 =A0 =A0 =A0 =A0 B58 =A0 47= =A0 =A0 =A0 =A0 =A0 A57 =A0 46 =A0 =A0 =A0 =A0 =A0 D56
> 0 L
> =A0C =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 57 =A0 =A0 =A0 =A0 =A0 B59 =A0 49= =A0 =A0 =A0 =A0 =A0 A58 =A0 39 =A0 =A0 =A0 =A0 =A0 D57
> 0 L
> =A0Ca =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A019 =A0 =A0 =A0 =A0 =A0 B60 =A0 11= =A0 =A0 =A0 =A0 =A0 A59 =A0 =A06 =A0 =A0 =A0 =A0 =A0 D58
> 0 H
> =A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 61 =A0 =A0 =A0 =A0 =A0 B61 =A0 19= =A0 =A0 =A0 =A0 =A0 A60 =A0 11 =A0 =A0 =A0 =A0 =A0 D59
> 0 H
> =A0H =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 61 =A0 =A0 =A0 =A0 =A0 B62 =A0 19= =A0 =A0 =A0 =A0 =A0 A61 =A0 11 =A0 =A0 =A0 =A0 =A0 D60
> 0 H
>
> =A0 =A0X1 =A0 =A0 =A0 =A0 =A0 =A0 2.38003100
> =A0 =A0X2 =A0 =A0 =A0 =A0 =A0 =A0 1.56642000
> =A0 =A0B3 =A0 =A0 =A0 =A0 =A0 =A0 1.55310875
> =A0 =A0B4 =A0 =A0 =A0 =A0 =A0 =A0 1.41976076
> =A0 =A0B5 =A0 =A0 =A0 =A0 =A0 =A0 1.44933813
> =A0 =A0B6 =A0 =A0 =A0 =A0 =A0 =A0 1.41564073
> =A0 =A0B7 =A0 =A0 =A0 =A0 =A0 =A0 1.47913179
> =A0 =A0B8 =A0 =A0 =A0 =A0 =A0 =A0 1.48135236
> =A0 =A0B9 =A0 =A0 =A0 =A0 =A0 =A0 1.43968521
> =A0 =A0B10 =A0 =A0 =A0 =A0 =A0 =A01.41636224
> =A0 =A0B11 =A0 =A0 =A0 =A0 =A0 =A01.41065845
> =A0 =A0B12 =A0 =A0 =A0 =A0 =A0 =A01.51837290
> =A0 =A0B13 =A0 =A0 =A0 =A0 =A0 =A01.57944043
> =A0 =A0B14 =A0 =A0 =A0 =A0 =A0 =A01.42696239
> =A0 =A0B15 =A0 =A0 =A0 =A0 =A0 =A01.45185999
> =A0 =A0B16 =A0 =A0 =A0 =A0 =A0 =A01.52913065
> =A0 =A0B17 =A0 =A0 =A0 =A0 =A0 =A01.49887927
> =A0 =A0B18 =A0 =A0 =A0 =A0 =A0 =A01.47952310
> =A0 =A0B19 =A0 =A0 =A0 =A0 =A0 =A01.54428880
> =A0 =A0B20 =A0 =A0 =A0 =A0 =A0 =A01.38371471
> =A0 =A0B21 =A0 =A0 =A0 =A0 =A0 =A01.52864907
> =A0 =A0B22 =A0 =A0 =A0 =A0 =A0 =A01.49909578
> =A0 =A0B23 =A0 =A0 =A0 =A0 =A0 =A01.50394395
> =A0 =A0B24 =A0 =A0 =A0 =A0 =A0 =A01.47151482
> =A0 =A0B25 =A0 =A0 =A0 =A0 =A0 =A01.52755988
> =A0 =A0B26 =A0 =A0 =A0 =A0 =A0 =A01.38168426
> =A0 =A0B27 =A0 =A0 =A0 =A0 =A0 =A01.46944080
> =A0 =A0B28 =A0 =A0 =A0 =A0 =A0 =A01.52325757
> =A0 =A0B29 =A0 =A0 =A0 =A0 =A0 =A01.38127377
> =A0 =A0B30 =A0 =A0 =A0 =A0 =A0 =A01.57350182
> =A0 =A0B31 =A0 =A0 =A0 =A0 =A0 =A01.41622292
> =A0 =A0B32 =A0 =A0 =A0 =A0 =A0 =A01.42357761
> =A0 =A0B33 =A0 =A0 =A0 =A0 =A0 =A01.54964456
> =A0 =A0B34 =A0 =A0 =A0 =A0 =A0 =A01.53134770
> =A0 =A0B35 =A0 =A0 =A0 =A0 =A0 =A01.49246923
> =A0 =A0B36 =A0 =A0 =A0 =A0 =A0 =A01.45766652
> =A0 =A0B37 =A0 =A0 =A0 =A0 =A0 =A01.40809662
> =A0 =A0B38 =A0 =A0 =A0 =A0 =A0 =A01.51877271
> =A0 =A0B39 =A0 =A0 =A0 =A0 =A0 =A01.48034543
> =A0 =A0B40 =A0 =A0 =A0 =A0 =A0 =A01.39890321
> =A0 =A0B41 =A0 =A0 =A0 =A0 =A0 =A01.47256783
> =A0 =A0B42 =A0 =A0 =A0 =A0 =A0 =A01.50257451
> =A0 =A0B43 =A0 =A0 =A0 =A0 =A0 =A01.42466424
> =A0 =A0B44 =A0 =A0 =A0 =A0 =A0 =A01.41168861
> =A0 =A0B45 =A0 =A0 =A0 =A0 =A0 =A01.48290140
> =A0 =A0B46 =A0 =A0 =A0 =A0 =A0 =A01.40570635
> =A0 =A0B47 =A0 =A0 =A0 =A0 =A0 =A01.42065882
> =A0 =A0B48 =A0 =A0 =A0 =A0 =A0 =A01.39131518
> =A0 =A0B49 =A0 =A0 =A0 =A0 =A0 =A01.54401397
> =A0 =A0B50 =A0 =A0 =A0 =A0 =A0 =A01.40847374
> =A0 =A0B51 =A0 =A0 =A0 =A0 =A0 =A01.54906135
> =A0 =A0B52 =A0 =A0 =A0 =A0 =A0 =A01.53080783
> =A0 =A0B53 =A0 =A0 =A0 =A0 =A0 =A01.50125572
> =A0 =A0B54 =A0 =A0 =A0 =A0 =A0 =A01.50928430
> =A0 =A0B55 =A0 =A0 =A0 =A0 =A0 =A01.49486606
> =A0 =A0B56 =A0 =A0 =A0 =A0 =A0 =A01.47862640
> =A0 =A0B57 =A0 =A0 =A0 =A0 =A0 =A01.41396911
> =A0 =A0B58 =A0 =A0 =A0 =A0 =A0 =A01.38543439
> =A0 =A0B59 =A0 =A0 =A0 =A0 =A0 =A01.44218636
> =A0 =A0B60 =A0 =A0 =A0 =A0 =A0 =A02.42562964
> =A0 =A0B61 =A0 =A0 =A0 =A0 =A0 =A02.77167492
> =A0 =A0B62 =A0 =A0 =A0 =A0 =A0 =A02.72743093
> =A0 =A0Y1 =A0 =A0 =A0 =A0 =A0 =A0-2.76895800
> =A0 =A0A2 =A0 =A0 =A0 =A0 =A0 119.59203116
> =A0 =A0A3 =A0 =A0 =A0 =A0 =A0 118.64429771
> =A0 =A0A4 =A0 =A0 =A0 =A0 =A0 121.46089577
> =A0 =A0A5 =A0 =A0 =A0 =A0 =A0 107.45817205
> =A0 =A0A6 =A0 =A0 =A0 =A0 =A0 107.04812724
> =A0 =A0A7 =A0 =A0 =A0 =A0 =A0 118.47889163
> =A0 =A0A8 =A0 =A0 =A0 =A0 =A0 119.10884628
> =A0 =A0A9 =A0 =A0 =A0 =A0 =A0 118.36544961
> =A0 =A0A10 =A0 =A0 =A0 =A0 =A0123.12964080
> =A0 =A0A11 =A0 =A0 =A0 =A0 =A0115.73667020
> =A0 =A0A12 =A0 =A0 =A0 =A0 =A0106.55320191
> =A0 =A0A13 =A0 =A0 =A0 =A0 =A0111.31001601
> =A0 =A0A14 =A0 =A0 =A0 =A0 =A0119.86123699
> =A0 =A0A15 =A0 =A0 =A0 =A0 =A0118.80243951
> =A0 =A0A16 =A0 =A0 =A0 =A0 =A0121.72386444
> =A0 =A0A17 =A0 =A0 =A0 =A0 =A0120.34210403
> =A0 =A0A18 =A0 =A0 =A0 =A0 =A0118.73569658
> =A0 =A0A19 =A0 =A0 =A0 =A0 =A0120.09022529
> =A0 =A0A20 =A0 =A0 =A0 =A0 =A0106.96185909
> =A0 =A0A21 =A0 =A0 =A0 =A0 =A0109.50341820
> =A0 =A0A22 =A0 =A0 =A0 =A0 =A0118.64359606
> =A0 =A0A23 =A0 =A0 =A0 =A0 =A0108.51105251
> =A0 =A0A24 =A0 =A0 =A0 =A0 =A0120.02827708
> =A0 =A0A25 =A0 =A0 =A0 =A0 =A0119.04058150
> =A0 =A0A26 =A0 =A0 =A0 =A0 =A0119.21986639
> =A0 =A0A27 =A0 =A0 =A0 =A0 =A0120.96500032
> =A0 =A0A28 =A0 =A0 =A0 =A0 =A0121.73810462
> =A0 =A0A29 =A0 =A0 =A0 =A0 =A0121.27930680
> =A0 =A0A30 =A0 =A0 =A0 =A0 =A0121.05918753
> =A0 =A0A31 =A0 =A0 =A0 =A0 =A0113.18982919
> =A0 =A0A32 =A0 =A0 =A0 =A0 =A0118.99724935
> =A0 =A0A33 =A0 =A0 =A0 =A0 =A0118.84160396
> =A0 =A0A34 =A0 =A0 =A0 =A0 =A0119.87967353
> =A0 =A0A35 =A0 =A0 =A0 =A0 =A0110.05255651
> =A0 =A0A36 =A0 =A0 =A0 =A0 =A0122.26015256
> =A0 =A0A37 =A0 =A0 =A0 =A0 =A0111.09970654
> =A0 =A0A38 =A0 =A0 =A0 =A0 =A0108.16586652
> =A0 =A0A39 =A0 =A0 =A0 =A0 =A0119.05455593
> =A0 =A0A40 =A0 =A0 =A0 =A0 =A0119.68702965
> =A0 =A0A41 =A0 =A0 =A0 =A0 =A0118.47691552
> =A0 =A0A42 =A0 =A0 =A0 =A0 =A0119.03089316
> =A0 =A0A43 =A0 =A0 =A0 =A0 =A0107.61769723
> =A0 =A0A44 =A0 =A0 =A0 =A0 =A0112.51161269
> =A0 =A0A45 =A0 =A0 =A0 =A0 =A0118.95147587
> =A0 =A0A46 =A0 =A0 =A0 =A0 =A0118.13203770
> =A0 =A0A47 =A0 =A0 =A0 =A0 =A0119.12281922
> =A0 =A0A48 =A0 =A0 =A0 =A0 =A0121.34098506
> =A0 =A0A49 =A0 =A0 =A0 =A0 =A0119.24776350
> =A0 =A0A50 =A0 =A0 =A0 =A0 =A0121.00283878
> =A0 =A0A51 =A0 =A0 =A0 =A0 =A0118.05442502
> =A0 =A0A52 =A0 =A0 =A0 =A0 =A0110.78434679
> =A0 =A0A53 =A0 =A0 =A0 =A0 =A0118.10406692
> =A0 =A0A54 =A0 =A0 =A0 =A0 =A0122.66342635
> =A0 =A0A55 =A0 =A0 =A0 =A0 =A0121.89396438
> =A0 =A0A56 =A0 =A0 =A0 =A0 =A0110.64441277
> =A0 =A0A57 =A0 =A0 =A0 =A0 =A0122.33656044
> =A0 =A0A58 =A0 =A0 =A0 =A0 =A0110.72586580
> =A0 =A0A59 =A0 =A0 =A0 =A0 =A0 75.77569400
> =A0 =A0A60 =A0 =A0 =A0 =A0 =A0151.45501032
> =A0 =A0A61 =A0 =A0 =A0 =A0 =A0137.82309893
> =A0 =A0D1 =A0 =A0 =A0 =A0 =A0-131.29401077
> =A0 =A0D2 =A0 =A0 =A0 =A0 =A0 =A0 4.71248206
> =A0 =A0D3 =A0 =A0 =A0 =A0 =A0 =A0-4.17451691
> =A0 =A0D4 =A0 =A0 =A0 =A0 =A0 139.24599361
> =A0 =A0D5 =A0 =A0 =A0 =A0 =A0-137.90475716
> =A0 =A0D6 =A0 =A0 =A0 =A0 =A0 136.31972875
> =A0 =A0D7 =A0 =A0 =A0 =A0 =A0 =A0-2.65035711
> =A0 =A0D8 =A0 =A0 =A0 =A0 =A0 =A0 5.40917783
> =A0 =A0D9 =A0 =A0 =A0 =A0 =A0 142.15306462
> =A0 =A0D10 =A0 =A0 =A0 =A0 -134.48111909
> =A0 =A0D11 =A0 =A0 =A0 =A0 =A0148.77187700
> =A0 =A0D12 =A0 =A0 =A0 =A0 -154.33691933
> =A0 =A0D13 =A0 =A0 =A0 =A0 =A0 -0.58189534
> =A0 =A0D14 =A0 =A0 =A0 =A0 -145.96400765
> =A0 =A0D15 =A0 =A0 =A0 =A0 =A0143.39371857
> =A0 =A0D16 =A0 =A0 =A0 =A0 =A0142.37055017
> =A0 =A0D17 =A0 =A0 =A0 =A0 -141.27014893
> =A0 =A0D18 =A0 =A0 =A0 =A0 =A0 -6.39399844
> =A0 =A0D19 =A0 =A0 =A0 =A0 -147.71544078
> =A0 =A0D20 =A0 =A0 =A0 =A0 =A0149.78071669
> =A0 =A0D21 =A0 =A0 =A0 =A0 =A0139.61638910
> =A0 =A0D22 =A0 =A0 =A0 =A0 -145.49916449
> =A0 =A0D23 =A0 =A0 =A0 =A0 =A0136.99934622
> =A0 =A0D24 =A0 =A0 =A0 =A0 =A0 =A06.01366097
> =A0 =A0D25 =A0 =A0 =A0 =A0 =A0 -1.13756326
> =A0 =A0D26 =A0 =A0 =A0 =A0 =A0 -5.31665408
> =A0 =A0D27 =A0 =A0 =A0 =A0 -143.42438392
> =A0 =A0D28 =A0 =A0 =A0 =A0 -123.51819190
> =A0 =A0D29 =A0 =A0 =A0 =A0 =A0126.67061740
> =A0 =A0D30 =A0 =A0 =A0 =A0 -145.67329842
> =A0 =A0D31 =A0 =A0 =A0 =A0 -145.05285376
> =A0 =A0D32 =A0 =A0 =A0 =A0 =A0137.84458011
> =A0 =A0D33 =A0 =A0 =A0 =A0 -131.19227318
> =A0 =A0D34 =A0 =A0 =A0 =A0 =A0141.49237696
> =A0 =A0D35 =A0 =A0 =A0 =A0 =A0138.46605674
> =A0 =A0D36 =A0 =A0 =A0 =A0 -139.87911290
> =A0 =A0D37 =A0 =A0 =A0 =A0 =A0 =A03.66002443
> =A0 =A0D38 =A0 =A0 =A0 =A0 =A0142.27756896
> =A0 =A0D39 =A0 =A0 =A0 =A0 =A0141.01812043
> =A0 =A0D40 =A0 =A0 =A0 =A0 =A0 =A00.24012552
> =A0 =A0D41 =A0 =A0 =A0 =A0 =A0 =A08.08909302
> =A0 =A0D42 =A0 =A0 =A0 =A0 =A0143.77994769
> =A0 =A0D43 =A0 =A0 =A0 =A0 =A0 -5.27843782
> =A0 =A0D44 =A0 =A0 =A0 =A0 -143.51860138
> =A0 =A0D45 =A0 =A0 =A0 =A0 =A0 =A03.28742012
> =A0 =A0D46 =A0 =A0 =A0 =A0 =A0150.95939862
> =A0 =A0D47 =A0 =A0 =A0 =A0 =A0 =A02.54541959
> =A0 =A0D48 =A0 =A0 =A0 =A0 -144.15543236
> =A0 =A0D49 =A0 =A0 =A0 =A0 =A0 =A09.43493565
> =A0 =A0D50 =A0 =A0 =A0 =A0 -149.79947315
> =A0 =A0D51 =A0 =A0 =A0 =A0 =A0138.58943548
> =A0 =A0D52 =A0 =A0 =A0 =A0 -153.66662567
> =A0 =A0D53 =A0 =A0 =A0 =A0 =A0 -0.15948487
> =A0 =A0D54 =A0 =A0 =A0 =A0 -137.23879800
> =A0 =A0D55 =A0 =A0 =A0 =A0 =A0 -9.49738507
> =A0 =A0D56 =A0 =A0 =A0 =A0 =A0 =A00.63094265
> =A0 =A0D57 =A0 =A0 =A0 =A0 =A0140.72828435
> =A0 =A0D58 =A0 =A0 =A0 =A0 =A0145.46118960
> =A0 =A0D59 =A0 =A0 =A0 =A0 =A0158.93343134
> =A0 =A0D60 =A0 =A0 =A0 =A0 =A0172.38728935
> Annihilation of the first spin contaminant:
> =A0S**2 before annihilation =A0 =A0 0.0000, =A0 after =A0 =A0 0.0000 > =A0Convergence failure -- run terminated.
> =A0Error termination via Lnk1e in /root/g03/l502.exe at Sat Nov 21 07:= 34:00
> 2009.
> =A0Job cpu time: =A06 days =A06 hours 42 minutes 19.0 seconds.
> =A0File lengths (MBytes): =A0RWF=3D =A0 =A0359 Int=3D =A0 =A0 =A00 D2E= =3D =A0 =A0 =A00 Chk=3D =A0 =A0 55 Scr
>
> what should I do in order to solve this error?>
>
>


Dear Sina,

May be you can loose the convergence criteria by setting scf=3Dconver=3D4/5= in the
route section.

Best regards,
PS



-=3D This is automatically added to each message by the mailing script =3D-=



--
Jamin L Kri= nsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall,= University of California, Berkeley, CA 94720
jamink_-_berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu

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