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l103.optimizedparam ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl103.optimizedparam
repeat*
pattern\sOptimization\s*completed.*
endPattern.*=.*$\s*\-+\s*
endPattern2.*$\s*GradGrad.*Grad\s*
endPattern3~
endOffset1
xml:basel103/l103.optimizedparam.xml

Input ​

 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.0933         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0933         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0933         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0933         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              109.4712         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              109.4712         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              109.4712         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              109.4712         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              109.4712         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              109.4712         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------

Output text ​

xml
<comment class="example.output" id="l103.optimizedparam">
<module cmlx:templateRef="l103.optimizedparam">
  <list cmlx:templateRef="completed">
    <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
    <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
  </list>
  <list cmlx:templateRef="length">
    <array dataType="xsd:string" size="4" dictRef="g:symbol">R1 R2 R3 R4</array>
    <array dataType="xsd:integer" size="4" dictRef="g:atom1">1 1 1 1</array>
    <array dataType="xsd:integer" size="4" dictRef="g:atom2">2 3 4 5</array>
    <array dataType="xsd:double" size="4" dictRef="cc:distance">1.0933 1.0933 1.0933 1.0933</array>
    <array delimiter="|" dataType="xsd:string" size="4" dictRef="g:deriv">|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|</array>
  </list>
  <list cmlx:templateRef="angle">
    <array dataType="xsd:string" size="6" dictRef="g:symbol">A1 A2 A3 A4 A5 A6</array>
    <array dataType="xsd:integer" size="6" dictRef="g:atom1">2 2 2 3 3 4</array>
    <array dataType="xsd:integer" size="6" dictRef="g:atom2">1 1 1 1 1 1</array>
    <array dataType="xsd:integer" size="6" dictRef="g:atom3">3 4 5 4 5 5</array>
    <array dataType="xsd:double" size="6" dictRef="cc:angle">109.4712 109.4712 109.4712 109.4712 109.4712 109.4712</array>
    <array delimiter="|" dataType="xsd:string" size="6" dictRef="g:deriv">|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|</array>
  </list>
</module>

  </comment>

Template definition ​

xml
<record repeat="2" id="completed">&#123;X,g:optimization&#125;</record>
<record repeat="6" />
<templateList repeat="*">  <template id="length" pattern="\s*\!\s*R\d+\s*R.*" endPattern=".*" repeat="*" endOffset="0">    <record repeat="*" id="length">\s*\!\s*&#123;A,g:symbol&#125;\s*R\(&#123;I,g:atom1&#125;,&#123;I,g:atom2&#125;\)\s*&#123;F,cc:distance&#125;\s*&#123;X,g:deriv&#125;\s*\!\s*</record>
    </template>  <template id="angle" pattern="\s*\!\s*A\d+\s*A.*" endPattern=".*" repeat="*" endOffset="0">    <record repeat="*" id="angle">\s*\!\s*&#123;A,g:symbol&#125;\s*A\(&#123;I,g:atom1&#125;,&#123;I,g:atom2&#125;,&#123;I,g:atom3&#125;\)\s*&#123;F,cc:angle&#125;\s*&#123;X,g:deriv&#125;\s*\!\s*</record>
    </template>  <template id="dihed" pattern="\s*\!\s*D\d+\s*D.*" endPattern=".*" repeat="*" endOffset="0">    <record repeat="*" id="dihed">\s*\!\s*&#123;A,g:symbol&#125;\s*D\(&#123;I,g:atom1&#125;,&#123;I,g:atom2&#125;,&#123;I,g:atom3&#125;,&#123;I,g:atom4&#125;\)\s*&#123;F,cc:dihed&#125;\s*&#123;X,g:deriv&#125;\s*\!\s*</record>
    </template>  <template id="lll" pattern="\s*\!\s*A\d+\s*L.*" endPattern=".*" repeat="*" endOffset="0">    <record repeat="*" id="lll">\s*\!\s*&#123;A,g:symbol&#125;\s*L\(&#123;I,g:atom1&#125;,&#123;I,g:atom2&#125;,&#123;I,g:atom3&#125;,&#123;I,g:atom4&#125;,&#123;I,g:atom5&#125;\)\s*&#123;F,g:lll&#125;\s*&#123;X,g:deriv&#125;\s*\!\s*</record>
    </template>  <template id="line" pattern="\s*\-+\s*" endPattern=".*" repeat="*" endOffset="0">    <record />
    </template>
  </templateList>
<transform process="pullupSingleton" xpath=".//cml:list[cml:list]" />
<transform process="pullup" xpath=".//cml:module/cml:list" />
<transform process="pullup" xpath=".//cml:module/cml:list[@templateRef]" />
<transform process="delete" xpath=".//cml:module[not(cml:list)]" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='cc:distance']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='length']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:atom3']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='cc:angle']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='angle']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom3']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:atom4']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='cc:dihed']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='dihed']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:symbol']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom1']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom2']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom3']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom4']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:atom5']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='cc:lll']" />
<transform process="createArray" xpath="." from="./cml:list[@cmlx:templateRef='lll']/cml:scalar[@dictRef='g:deriv']" delimiter="|" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />