quadrupole.moment

Table 59. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source ADF log
idquadrupole.moment
pattern\s*Quadrupole Moment.*
endPattern\s*This molecular quadrupole moment.*
endOffset1
repeat*
xml:basequadrupole.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. 

<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>