quadrupole.moment

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

ADF log

id

quadrupole.moment

pattern

\s*Quadrupole Moment.*

endPattern

\s*This molecular quadrupole moment.*

endOffset

1

repeat

*

xml:base

results/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

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

Template definition

1<record repeat="4" />
2<record id="quadval">\s*{1_6F,cc:quadrupole}\s*</record>
3<record repeat="4" />
4<transform process="pullup" xpath=".//cml:array" />
5<transform process="delete" xpath=".//cml:list[count(*)=0]" />
6<transform process="delete" xpath=".//cml:list[count(*)=0]" />