From owner-chemistry@ccl.net Mon Mar 12 10:00:00 2018 From: "Mehboob Alam mehboob.cu-#-gmail.com" To: CCL Subject: CCL:G: Gaussian run not complete Message-Id: <-53218-180312032925-24299-i6hblAIUo/8LHVSr8Jwh5Q]^[server.ccl.net> X-Original-From: Mehboob Alam Content-Type: multipart/alternative; boundary="94eb2c1b4f6884a6c005673219e1" Date: Mon, 12 Mar 2018 08:28:37 +0100 MIME-Version: 1.0 Sent to CCL by: Mehboob Alam [mehboob.cu%a%gmail.com] --94eb2c1b4f6884a6c005673219e1 Content-Type: text/plain; charset="UTF-8" Hello Safiya, As per my understanding, the error indicates that there is a problem with the grid program is using for your calculations. Try using int=fine or ultrafine. Hope this will help. Best wishes Mehboob Dr. Md. Mehboob Alam Post-Doctoral Researcher Department of Chemistry UiT The Arctic University of Norway PostDoc Supervisor - Prof. Kenneth Ruud On Sun, Mar 11, 2018 at 8:19 PM, Safiya Ess Amer amersaf85|-|yahoo.com < owner-chemistry=-=ccl.net> wrote: > > Sent to CCL by: "Safiya Ess Amer" [amersaf85---yahoo.com] > Dear CCL Subscribers > I have a problem with Gaussian 03 software. The output ending with > > "Inaccurate quadrature in CalDSu. > Error termination via Lnk1e in C:\G03W\l401.exe at Sun Mar 11 09:53:00 > 2018. > Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. > File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 1 > Scr= > 1" > > I am studying a system of H2 adsorption on NaCl unit cell. The input file > is: > > #T b3lyp gen > > Theta=90/Z=2.4A/H2 on NaCl unit cell > > 0 2 > Na > Cl 1 B1 > Na 2 B2 1 A1 > Cl 1 B3 3 A2 2 D1 > Na 1 B4 3 A3 2 D2 > Cl 1 B5 5 A4 3 D3 > Na 1 B6 5 A5 3 D4 > Cl 1 B7 7 A6 5 D5 > Na 1 B8 7 A7 5 D6 > Cl 1 B9 7 A8 5 D7 > Na 1 B10 7 A9 5 D8 > Cl 11 B11 1 A10 7 D9 > Na 1 B12 7 A11 5 D10 > Cl 13 B13 1 A12 7 D11 > Na 1 B14 7 A13 5 D12 > Cl 15 B15 1 A14 7 D13 > Na 15 B16 1 A15 7 D14 > Cl 11 B17 1 A16 7 D15 > Na 15 B18 1 A17 7 D16 > Cl 11 B19 1 A18 7 D17 > Na 19 B20 15 A19 1 D18 > Cl 13 B21 1 A20 7 D19 > Na 13 B22 1 A21 7 D20 > Cl 15 B23 1 A22 7 D21 > Na 15 B24 1 A23 7 D22 > Cl 17 B25 15 A24 1 D23 > Na 11 B26 1 A25 7 D24 > X 1 B27 7 A26 15 D25 > H 28 B28 1 A27 7 D26 > H 28 B29 1 A28 7 D27 > > B1 2.82000000 > B2 2.82000000 > B3 2.82000000 > B4 3.98808225 > B5 2.82000000 > B6 3.98808225 > B7 2.82000000 > B8 3.98808225 > B9 2.82000000 > B10 3.98808225 > B11 2.82000000 > B12 3.98808225 > B13 2.82000000 > B14 3.98808225 > B15 2.82000000 > B16 3.98808225 > B17 2.82000000 > B18 3.98808225 > B19 2.82000000 > B20 3.98808225 > B21 2.82000000 > B22 3.98808225 > B23 2.82000000 > B24 3.98808225 > B25 2.82000000 > B26 3.98808225 > B27 2.60000000 > B28 0.37000000 > B29 0.37000000 > A1 90.00000000 > A2 45.00000000 > A3 90.00000000 > A4 45.00000000 > A5 90.00000000 > A6 45.00000000 > A7 90.00000000 > A8 90.00000000 > A9 120.00000000 > A10 90.00000000 > A11 120.00000000 > A12 90.00000000 > A13 60.00000000 > A14 90.00000000 > A15 60.00000000 > A16 90.00000000 > A17 90.00000000 > A18 135.00000000 > A19 120.00000000 > A20 135.00000000 > A21 120.00000000 > A22 135.00000000 > A23 120.00000000 > A24 90.00000000 > A25 120.00000000 > A26 90.00000000 > A27 90.00000000 > A28 90.00000000 > D1 180.00000000 > D2 180.00000000 > D3 180.00000000 > D4 180.00000000 > D5 180.00000000 > D6 180.00000000 > D7 -90.00000000 > D8 -125.26438968 > D9 144.73561032 > D10 -54.73561032 > D11 35.26438968 > D12 -54.73561032 > D13 -35.26438968 > D14 -70.52877937 > D15 -35.26438968 > D16 -125.26438968 > D17 54.73561032 > D18 -54.73561032 > D19 -54.73561032 > D20 0.00000000 > D21 -125.26438968 > D22 -70.52877937 > D23 -144.73561032 > D24 0.00000000 > D25 144.73561032 > D26 135.00000000 > D27 -45.00000000 > > H 0 > 6-31G(d,p) > **** > Na 0 > 6-31+G(d) > **** > Cl 0 > 6-31+G(d) > **** > > Any reply it will be useful. > > Regards > > Safiya Amer > s.amer||sci.misuratau.edu.ly > amersaf85||yahoo.com> > > --94eb2c1b4f6884a6c005673219e1 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+SGVsbG8gU2FmaXlhLDxkaXY+PGJyPjwvZGl2PjxkaXY+QXMgcGVyIG15 IHVuZGVyc3RhbmRpbmcsIHRoZSBlcnJvciBpbmRpY2F0ZXMgdGhhdCB0aGVyZSBpcyBhIHByb2Js ZW3CoDwvZGl2PjxkaXY+d2l0aCB0aGUgZ3JpZCBwcm9ncmFtIGlzIHVzaW5nIGZvciB5b3VyIGNh bGN1bGF0aW9ucy4gVHJ5IHVzaW5nIGludD1maW5lIG9yIHVsdHJhZmluZS48L2Rpdj48ZGl2Pjxi cj48L2Rpdj48ZGl2PkhvcGUgdGhpcyB3aWxsIGhlbHAuPC9kaXY+PGRpdj48YnI+PC9kaXY+PGRp dj5CZXN0IHdpc2hlczwvZGl2PjxkaXY+TWVoYm9vYjwvZGl2PjwvZGl2PjxkaXYgY2xhc3M9Imdt 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