l601.mullikenspin

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l601.mullikenspin

name

l601.mullikenspin

pattern

\s+Mulliken\satomic\sspin\sdensities:.*

endPattern

\s+Sum\sof\sMulliken.*

endOffset

1

repeat

*

xml:base

l601.mullikenspin.xml

Input

Mulliken atomic spin densities:
             1
    1  C    0.002225
    2  C    0.003585
    3  C   -0.055895
    4  C    0.952100
    5  C   -0.074048
    6  C    0.005545
    7  H   -0.000392
    8  H   -0.000302
    9  H    0.059828
   10  H   -0.043572
   11  H    0.027173
   12  H    0.001472
   13  H   -0.000191
   14  H    0.053241
   15  H    0.000353
   16  H   -0.001111
   17  O    0.059815
   18  H    0.010174
Sum of Mulliken spin densities=   1.00000

Warning

Current template has input comments defined but it’s output is missing, please notify software developers.

Template definition

1<record repeat="1" />
2<record repeat="1" />
3<record id="row" makeArray="true" repeat="*">{I,cc:serial}{A,cc:elementType}{F,x:charge}</record>
4<record id="sum">\s*Sum\sof\sMulliken.*={F,x:density.sum}</record>
5<transform process="pullup" xpath="./cml:list/cml:array" repeat="1" />
6<transform process="delete" xpath="./descendant-or-self::cml:list[count(*)=0]" />