l101-d3e12744.rst

l101

/codes/gaussian/l101.title-d3e12752 /codes/gaussian/l101.qmmm-d3e12784 /codes/gaussian/l101.zmatvariables-d3e13130 /codes/gaussian/l101.zmat-d3e13260 /codes/gaussian/l101.zmatfragment-d3e13388 /codes/gaussian/l101.zmata-d3e13541 /codes/gaussian/l101.zmat2-d3e13556 /codes/gaussian/l101.redundantcoords-d3e13717 /codes/gaussian/l101.isotope-d3e13744 /codes/gaussian/l101.isotope2-d3e13842 /codes/gaussian/l101.modredundant-d3e13932

---

Implementation level

Type	Status
CML extraction template
HTML5 representation

Template attributes

Attribute	Value
source	Gaussian log
id	l101
name	Reads title and molecule specification
repeat	*
endOffset	1
pattern	\s*\(Enter.*l101\..*
pattern2	\s*-+$.+$\s*-+$\s*(Symbolic\sZ-matrixStructure\sfrom\sthe\scheckpoint).*
endPattern	\s*Leave\sLink\s+101\s.*
endPattern2	.$\s(Grad){1,}
endPattern3	.$\s+.orientation:.*
xml:base	l101.xml

Input

(Enter /opt/G09/g09/l101.exe)
----
user-defined title
----  
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C
H                    1    B1
H                    1    B2       2    A1
H                    1    B3       2    A2       3    D1       0
H                    1    B4       2    A3       3    D2       0
      Variables:
 B1                    1.113                    
 B2                    1.113                    
 B3                    1.113                    
 B4                    1.113                    
 A1                  109.47124                  
 A2                  109.47119                  
 D1                  120.                       
 A3                  109.47123                  
 D2                 -120.                       

    3 tetrahedral angles replaced.

... Leave Link 101 at Fri Sep 13 17:06:48 2013, MaxMem= 419430400 cpu: 0.5

Warning

Current template has input comments defined but it's output is missing, please notify software developers.

Template definition

<templateList>  <xi:include href="l101/l101.title.xml" />  <xi:include href="l101/l101.qmmm.xml" />  <xi:include href="l101/l101.zmatvariables.xml" />  <xi:include href="l101/l101.zmat.xml" />  <xi:include href="l101/l101.zmatfragment.xml" />  <xi:include href="l101/l101.zmatcommas.xml" />  <xi:include href="l101/l101.zmat2.xml" />  <xi:include href="l101/l101.redundantcoords.xml" />  <xi:include href="l101/l101.isotope.xml" />  <xi:include href="l101/l101.isotope2.xml" />  <xi:include href="l101/l101.modredundant.xml" />

  </templateList>
<record repeat="*" id="rest">{X,x:l101}</record>