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intensities-d3e4697.rst

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intensities

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source ADF log
id intensities
name Vibrational frequencies intensity
pattern \s*List\sof\sAll\sFrequencies:\s*
endPattern (\s*[\d\.-]+\s*){3}$\s*
endPattern2 ~
endOffset 1
repeat *
xml:base frequencyanalysis/intensities.xml

Input

List of All Frequencies:

Intensities

Frequency Dipole Strength Absorption Intensity (degeneracy not counted)

cm-1 1e-40 esu2 cm2 km/mole

---------- ---------- -----------28.256192 39.676107 -0.281009

45.405798 70.141843 0.798301 54.750200 154.864558 2.125278

100.940099 135.844174 3.437026 118.700499 83.850608 2.494806 121.007136 78.677577 2.386382 169.723900 147.801795 6.287830 175.522184 32.572762 1.433061 184.419714 28.453475 1.315288 211.159563 0.892712 0.047250 212.913244 0.111568 0.005954 224.315297 3.541865 0.199145 258.149623 0.210207 0.013602 262.776833 0.020431 0.001346 279.266385 13.682438 0.957768

Output text

<comment class="example.output" id="intensities">
       <module cmlx:templateRef="intensities">
          <array dataType="xsd:double" dictRef="cc:frequency" units="nonsi:cm-1" size="15">-28.256192 45.405798 54.7502 100.940099 118.700499 121.007136 169.7239 175.522184 184.419714 211.159563 212.913244 224.315297 258.149623 262.776833 279.266385</array>
          <array dataType="xsd:double" dictRef="cc:dipole" units="nonsi2:1e-40.esu2.cm2" size="15">39.676107 70.141843 154.864558 135.844174 83.850608 78.677577 147.801795 32.572762 28.453475 0.892712 0.111568 3.541865 0.210207 0.020431 13.682438</array>
          <array dataType="xsd:double" dictRef="cc:absortion" units="nonsi2:km.mole-1" size="15">-0.281009 0.798301 2.125278 3.437026 2.494806 2.386382 6.28783 1.433061 1.315288 0.04725 0.005954 0.199145 0.013602 0.001346 0.957768</array>
       </module>
    </comment>

Template definition

<record repeat="9" />
<record repeat="*" makeArray="true">{F,cc:frequency}{F,cc:dipole}{F,cc:absortion}</record>
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:frequency']" value="nonsi:cm-1" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:dipole']" value="nonsi2:1e-40.esu2.cm2" />
<transform process="addUnits" xpath=".//cml:array[@dictRef='cc:absortion']" value="nonsi2:km.mole-1" />