nmr
===
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
ADF log |
id |
nmr |
name |
NMR module |
pattern |
\s+\*\s+\|\s+N\sM\sR\s+\|\s+\*.* |
endPattern |
\s*N\s+M\s+R\s+E\s+X\s+I\s+T\s* |
endPattern2 |
~ |
offset |
-10 |
endOffset |
1 |
repeat |
* |
xml:base |
nmr/nmr.xml |
Comment
*******************************************************************************
* *
* ------------------------------------- *
* Amsterdam Density Functional (ADF) 2009.01 September 29th, 2009*
* ------------------------------------- *
* Build 200912192153 *
* *
* *
* ================= *
* | | *
* | N M R | *
* | | *
* ================= *
* *
* *
* Online information and documentation: http://www.scm.com *
* E-mail: support@scm.com info@scm.com *
* *
* Scientific publications using ADF results must be properly referenced *
* See the User Manuals (or the web site) for recommended citations *
* The terms and conditions of the End User License Agreement apply to *
* the use of ADF, http://www.scm.com/Sales/LicAgreement.html *
* *
************************* pentium64_linux / hpmpi ***************************
NMR 2009.01 RunTime: Sep20-2011 16:34:49
...
NUCLEAR COORDINATES (ANGSTROMS):
--------------------------------
C ( 1): 4.7284 2.1304 0.0000
O ( 2): 3.3981 2.6699 0.0000
O ( 3): 1.6678 -2.3615 2.9062
...
*******************************************************************************
N M R E X I T
Template definition
1<templateList> <xi:include href="nmr/../program.header.xml" /> <xi:include href="nmr/nuclear.coordinates.xml" /> <xi:include href="nmr/nucleus.xml" />
2 </templateList>