l502.pcm

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l502.pcm
name l502.pcm
pattern \sVariationalsPCMsresults.*
endPattern \s+AftersPCMscorr ections,sthesSCFsenergysis.*
endOffset 2
repeat *
xml:base l502/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.

<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.

<templateList>  <template pattern="\s+Dispersion\senergy.*" endPattern=".*">    <record id="dispenergy">\s+Dispersion\senergy.*\={F,cc:dispenergy}</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" />