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quadrupole ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceOrca log
idquadrupole
nameQuadrupole moment
pattern\s*-{15,}\s*$\s*QUADRUPOLE\sMOMENT.*
endPattern\s*TOT
endPattern2~
endOffset1
repeat*
xml:baseelectricproperties/quadrupole.xml

Input ​

------------------------
QUADRUPOLE MOMENT (A.U.)
------------------------

                XX           YY           ZZ           XY           XZ           YZ
  NUC       309.71894    532.88655      1.56654    194.61613    -18.36476    -25.54123
  EL       -336.59758   -568.46250    -37.10241   -194.83123     18.01215     25.52800
  TOT       -26.87864    -35.57595    -35.53587     -0.21510     -0.35261     -0.01323

Input ​

-----------------
QUADRUPOLE MOMENT
-----------------

Method             : SCF
Type of density    : Electron Density
Multiplicity       :   1
Irrep              :   0
Energy             :  -406.4139832947926152 Eh
Relativity type    : 
Basis              : AO

                XX              YY              ZZ              XY              XZ              YZ
  NUC      309.657482160   532.826892079     1.589048699   194.567874038   -18.490135987   -25.728490809
  EL      -336.515401030  -568.426042735   -37.123014118  -194.784647596    18.164368346    25.737908194
  TOT      -26.857918870   -35.599150656   -35.533965420    -0.216773559    -0.325767641     0.009417385 (a.u.)

Output text ​

xml
<comment class="example.output" id="quadrupole">
        <module cmlx:templateRef="quadrupole">
            <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">309.71894 -336.59758 -26.87864 532.88655 -568.46250 -35.57595 1.56654 -37.10241 -35.53587 194.61613 -194.83123 -0.21510 -18.36476 18.01215 -0.35261 -25.54123 25.52800 -0.01323</array>
        </module>
    </comment>

Output text ​

xml
<comment class="example.output" id="quadrupole">
    <module cmlx:templateRef="quadrupole">
      <array dataType="xsd:double" dictRef="cc:quadrupole" size="18">309.657482160 -336.515401030 -26.857918870 532.826892079 -568.426042735 -35.599150656 1.589048699 -37.123014118 -35.533965420 194.567874038 -194.784647596 -0.216773559 -18.490135987 18.164368346 -0.325767641 -25.728490809 25.737908194 0.009417385</array>
    </module>
  </comment>

Template definition ​

xml
<templateList>  <template id="quadrupole" pattern="\s+XX.*" endPattern="~" endOffset="1">    <record repeat="1" />    <record repeat="3" makeArray="true">\s*\w*\s*&#123;F,o:quadrupoleXX&#125;&#123;F,o:quadrupoleYY&#125;&#123;F,o:quadrupoleZZ&#125;&#123;F,o:quadrupoleXY&#125;&#123;F,o:quadrupoleXZ&#125;&#123;F,o:quadrupoleYZ&#125;.*</record>    <transform process="joinArrays" xpath=".//cml:array[starts-with(@dictRef,'o:quadrupole')]" />    <transform process="addAttribute" xpath=".//cml:array" name="dictRef" value="cc:quadrupole" />    <transform process="pullup" xpath=".//cml:array" repeat="2" />      
    </template>
  </templateList>