l716.thermochemistry
Type |
Status |
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CML extraction template |
|
HTML5 representation |
Attribute |
Value |
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source |
Gaussian log |
id |
l716.thermochemistry |
name |
Thermochemistry |
repeat |
* |
pattern |
\s*\-+\s*$\s*\-\s*Thermochemistry\s*\-\s*$\s*\-+\s* |
endPattern |
\s* |
endOffset |
1 |
xml:base |
l716/thermochemistry/l716.thermochemistry.xml |
Input
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Molecular mass: 16.03130 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 11.47105 11.47105 11.47105
X 0.00000 0.00000 1.00000
Y 0.00000 1.00000 0.00000
Z 1.00000 0.00000 0.00000
This molecule is a spherical top.
Rotational symmetry number 12.
Rotational temperatures (Kelvin) 7.55064 7.55064 7.55064
Rotational constants (GHZ): 157.33005 157.33005 157.33005
Zero-point vibrational energy 118752.0 (Joules/Mol)
28.38241 (Kcal/Mol)
Vibrational temperatures: 1976.16 1976.16 1976.16 2293.35 2293.35
(Kelvin) 4393.44 4552.17 4552.17 4552.17
Output text
1<comment class="example.output" id="l716.thermochemistry">
2 <module cmlx:templateRef="l716.thermochemistry">
3 <scalar dataType="xsd:double" dictRef="cc:temp">298.15</scalar>
4 <scalar dataType="xsd:double" dictRef="cc:press">1.0</scalar>
5 <list cmlx:lineCount="5" cmlx:templateRef="mass">
6 <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
7 <array dataType="xsd:integer" dictRef="x:elementType" size="5">6 1 1 1 1</array>
8 <array dataType="xsd:double" dictRef="cc:atomicmass" size="5">12.0 1.00783 1.00783 1.00783 1.00783</array>
9 </list>
10 <scalar dataType="xsd:double" dictRef="cc:molmass" cmlx:templateRef="molmass">16.0313</scalar>
11 <matrix rows="3" columns="3" dataType="xsd:double" dictRef="cc:moi.eigenvectors">0.0 0.0 1.0 0.0 1.0 0.0 1.0 0.0 0.0</matrix>
12 <array dataType="xsd:double" size="3" dictRef="cc:moi" cmlx:templateRef="eigen">11.47105 11.47105 11.47105</array>
13 <scalar dataType="xsd:string" dictRef="g:top">spherical</scalar>
14 <scalar dataType="xsd:integer" dictRef="cc:symmnumber">12</scalar>
15 <array dataType="xsd:double" size="3" dictRef="cc:rottemp" cmlx:templateRef="rottemp">7.55064 7.55064 7.55064</array>
16 <array dataType="xsd:double" size="3" dictRef="cc:rotconst" cmlx:templateRef="rotconst">157.33005 157.33005 157.33005</array>
17 <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">118752.0</scalar>
18 <array dataType="xsd:double" size="9" dictRef="cc:vibtemp">1976.16 1976.16 1976.16 2293.35 2293.35 4393.44 4552.17 4552.17 4552.17</array>
19 </module>
20 </comment>
Template definition
1<record repeat="3" />
2<templateList> <xi:include href="l716/thermochemistry/l716.thermochemistry.temperature.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.mass.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.moi.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.top.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.rotsymnum.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.rottemp.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.rotconsts.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.zpe.xml" /> <xi:include href="l716/thermochemistry/l716.thermochemistry.vibtemp.xml" />
3
4 </templateList>
5<transform process="pullup" xpath="./cml:module/*" />
6<transform process="delete" xpath=".//cml:module[count(*)=0]" />
7<transform process="delete" xpath=".//cml:list[count(*)=0]" />
8<transform process="delete" xpath=".//cml:list[count(*)=0]" />