l716.irspectrum¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation |  |
| Attribute | Value |
|---|---|
| source | Gaussian log |
| id | l716.irspectrum |
| name | Thermochemistry properties |
| repeat | * |
| pattern | .*$\s+IR Spectrum\s* |
| endPattern | \s*X[\sX]+$\s* |
| endOffset | 1 |
| xml:base | l716/l716.irspectrum.xml |
Input
chlorobz/cl complex basis
IR Spectrum
33333 1 1 11 1 1 11 11 11
22211 6 5 44 3 3 21 00 0099 9 8 7 76 6 4 44 3 2 1
20099 1 6 88 5 1 08 99 2098 2 2 8 19 1 6 10 0 2 3 75
09962 0 4 91 4 4 03 54 6816 8 6 1 06 5 6 62 1 0 8 35
XXXXX X X XX X X XX XX XXXX X X X XX X X X X X XX
X X X X X X
X X X X
X X X X
X X X X
X X X
X X
X
X
Output text
<comment class="example.output" id="l716.irspectrum">
<module cmlx:templateRef="l716.irspectrum">
<scalar dataType="xsd:string" dictRef="g:irspectrum" cmlx:templateRef="discard">chlorobz/cl complex basis</scalar>
</module>
</comment>
Template definition
<record id="discard">{X,g:irspectrum}</record>
<record repeat="*" />
<transform process="pullupSingleton" xpath="./cml:list" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />