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energies ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceMOPAC log
idenergies
nameEnergies section
pattern.*\sTOTAL\sENERGY\s*=.*
pattern2\s*ZERO\sPOINT\sENERGY.*
endPattern\s*SCF\sCALCULATIONS.*
endPattern2\s*WALL-CLOCK\sTIME.*
endPattern3\s*NORMAL\sCOORDINATE\sANALYSIS.*
endPattern4\s*CARTESIAN\sCOORDINATE\sDERIVATIVES.*
endPattern5\s*NORMAL\sCOORDINATE\sANALYSIS.*
endPattern6\s*GRADIENT\s+NORM.*
endOffset0
repeat*
xml:baseenergies.xml

Input ​

          TOTAL ENERGY            =   -3024354.64134 KCAL/MOL
          ENERGY OF ATOMS         =    3019975.06610 KCAL/MOL
                              SUM =      -4379.57525 KCAL/MOL
          DISPERSION ENERGY       =          0.00000 KCAL/MOL
          MM CORRECTION FOR >N-   =        -10.86572 KCAL/MOL
                              SUM =      -4390.44097 KCAL/MOL

 WARNING - An energy term is missing!


          TOTAL ENERGY            =    -131148.53702 EV
          ELECTRONIC ENERGY       =   -7116479.16086 EV
          CORE-CORE REPULSION     =    6985330.62384 EV

          GRADIENT NORM           =          3.24521

Input ​

          ZERO POINT ENERGY      59.540 KCAL/MOL


           NORMAL COORDINATE ANALYSIS (Total motion = 1 Angstrom)

Output text ​

xml
<comment class="example.output" id="energies">
        <module cmlx:templateRef="energies">
            <scalar dataType="xsd:double" dictRef="mp:atomener" units="nonsi:hartree">4812.63226533696</scalar>
            <scalar dataType="xsd:double" dictRef="mp:dispenergy" units="nonsi:hartree">0.0</scalar>
            <scalar dataType="xsd:double" dictRef="mp:mmcorrectionforn" units="nonsi:hartree">-0.017315611392</scalar>
            <scalar dataType="xsd:double" dictRef="mp:totalsum" units="nonsi:hartree">-6.996606729791999</scalar>
            <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-4819.618085616211</scalar>
            <scalar dataType="xsd:string" dictRef="cc:electener" units="nonsi:hartree">-261525.69025120902</scalar>
            <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">256706.07216559278</scalar>
         </module>         
    </comment>

Output text ​

xml
<comment class="example.output" id="energies2">
        <module cmlx:templateRef="energies">
               <scalar dataType="xsd:double" dictRef="cc:zeropoint" units="nonsi:hartree">0.094882944</scalar>
        </module>
    </comment>

Template definition ​

xml
<templateList>  <template pattern=".*ZERO\sPOINT\sENERGY\s*.*" endPattern=".*" endOffset="0">    <record>.*ZERO\sPOINT\sENERGY\s*&#123;F,cc:zeropoint&#125;KCAL/MOL\s*</record>    <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
        </template>  <template pattern="\s*ENERGY\sOF\sATOMS.*KCAL/MOL" endPattern=".*" endOffset="0">    <record>\s*ENERGY\sOF\sATOMS\s*=&#123;F,mp:atomener&#125;KCAL/MOL</record>    <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
        </template>  <template pattern="\s*DISPERSION\sENERGY.*KCAL/MOL" endPattern=".*" endOffset="0">    <record>\s*DISPERSION\sENERGY\s*=&#123;F,mp:dispenergy&#125;KCAL/MOL</record>    <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
        </template>  <template pattern="\s*MM\sCORRECTION\sFOR.*N-.*KCAL/MOL" endPattern="\s*SUM.*" endOffset="1">    <record>\s*MM\sCORRECTION\sFOR.*N-\s*=&#123;F,mp:mmcorrectionforn&#125;KCAL/MOL</record>    <record>\s*SUM\s*=&#123;F,mp:totalsum&#125;KCAL/MOL</record>    <transform process="operateScalar" xpath=".//cml:scalar" args="operator=multiply operand=0.0015936" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />        
        </template>  <template pattern="\s*TOTAL\sENERGY.*EV" endPattern=".*" endOffset="0">    <record>\s*TOTAL\sENERGY\s*=&#123;F,cc:totalener&#125;EV</record>    <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:totalener']" args="operator=multiply operand=0.0367493088" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
        </template>  <template pattern="\s*ELECTRONIC\sENERGY.*EV" endPattern=".*" endOffset="0">    <record>\s*ELECTRONIC\sENERGY\s*=&#123;X,cc:electener&#125;EV</record>    <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:electener']" args="operator=multiply operand=0.0367493088" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />         
        </template>  <template pattern="\s*CORE-CORE\sREPULSION.*EV" endPattern=".*" endOffset="0">    <record>\s*CORE-CORE\sREPULSION\s*=&#123;F,cc:nucrepener&#125;EV</record>    <transform process="operateScalar" xpath=".//cml:scalar[@dictRef='cc:nucrepener']" args="operator=multiply operand=0.0367493088" />    <transform process="addUnits" xpath=".//cml:scalar" value="nonsi:hartree" />
        </template>       
    </templateList>
<transform process="pullup" xpath=".//cml:scalar" repeat="2" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:module[count(*)=0]" />