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l502.pcm ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl502.pcm
namel502.pcm
pattern\sVariational\sPCM\sresults.*
endPattern\s+After\sPCM\scorrections,\sthe\sSCF\senergy\sis.*
endOffset2
repeat*
xml:basel502/l502.pcm.xml

Input ​

     Variational PCM results
     =======================
     <psi(f)|   H    |psi(f)>                     (a.u.) =   -4232.280267
     <psi(f)|H+V(f)/2|psi(f)>                     (a.u.) =   -4232.941633
     Total free energy in solution:
      with all non electrostatic terms            (a.u.) =   -4232.893552
     --------------------------------------------------------------------
     (Polarized solute)-Solvent               (kcal/mol) =    -415.01
     --------------------------------------------------------------------
     Cavitation energy                        (kcal/mol) =      52.66
     Dispersion energy                        (kcal/mol) =     -24.26
     Repulsion energy                         (kcal/mol) =       1.77
     Total non electrostatic                  (kcal/mol) =      30.17
     --------------------------------------------------------------------
     Partition over spheres:
     Sphere  on Atom  Surface  Charge   GEl     GCav    GDR
        1      O1       0.00   0.000    0.00    0.03    0.00
        2      W2       0.00   0.000    0.00    0.00    0.00
        3      O3      15.83   0.175  -18.58    2.30   -1.26
       ...
       52      O52      1.49   0.016   -1.89    0.87   -0.15
       53      O53      3.99   0.051   -5.88    1.12   -0.43
       54      O54     21.31   0.112  -11.05    2.34   -1.61    
     Added spheres:   227.75   0.740  -83.93    0.00    0.00
     --------------------------------------------------------------------
     After PCM corrections, the SCF energy is  -4232.94163286     a.u.
     --------------------------------------------------------------------

Output text ​

xml
<comment class="example.output" id="l502.pcm">
        <module cmlx:lineCount="74" cmlx:templateRef="l502.pcm"> 
            <scalar dataType="xsd:double" dictRef="cc:dispenergy" units="nonsi2:kcal.mol-1">-24.26</scalar>
        </module> 
    </comment>

Template definition ​

xml
<templateList>  <template pattern="\s+Dispersion\senergy.*" endPattern=".*">    <record id="dispenergy">\s+Dispersion\senergy.*\=&#123;F,cc:dispenergy&#125;</record>
        </template>  <template pattern="^(?!Dispersion\senergy).*" endPattern=".*" endPattern2="~" repeat="*">    <record repeat="1" />
        </template>   
    </templateList>
<transform process="pullup" xpath="./descendant-or-self::cml:scalar[@dictRef='cc:dispenergy']" repeat="2" />
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />
<transform process="delete" xpath="./cml:module[count(*)=0]" />
<transform process="addUnits" xpath=".//cml:scalar[@dictRef='cc:dispenergy']" value="nonsi2:kcal.mol-1" />