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quadrupole.moment ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceADF log
idquadrupole.moment
pattern\s*Quadrupole Moment.*
endPattern\s*This molecular quadrupole moment.*
endOffset1
repeat*
xml:baseresults/quadrupole.moment.xml

Input ​

 Quadrupole Moment (Buckingham convention)  ***  (a.u.)  ***
 =========================================
     quad-xx        quad-xy        quad-xz        quad-yy        quad-yz        quad-zz
     54.58446200     0.00000000     0.00000000    54.58446200     0.00000000  -109.16892399

 This molecular quadrupole moment is calculated with analytic integration

Output text ​

xml
<comment class="example.output" id="quadrupole.moment">
        <module cmlx:lineCount="7" cmlx:templateRef="quadrupole.moment">
            <array dataType="xsd:double" size="6" dictRef="cc:quadrupole">54.584462 0.0 0.0 54.584462 0.0 -109.16892399</array>
        </module>
    </comment>

Template definition ​

xml
<record repeat="4" />
<record id="quadval">\s*&#123;1_6F,cc:quadrupole&#125;\s*</record>
<record repeat="4" />
<transform process="pullup" xpath=".//cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />