l601.condensed

Implementation level

Type

Status

CML extraction template

image1

HTML5 representation

image2
Template attributes

Attribute

Value

source

Gaussian log

id

l601.condensed

name

condensed

repeat

*

pattern

\s*Condensed to atoms \(all electrons\):\s*$\s*\d+.*

endPattern

\s+\d+\s+.*$\s*Mulliken.*

endOffset

1

xml:base

l601/l601.condensed.xml

Input

         Condensed to atoms (all electrons):
             1          2          3          4          5          6
    1  Al  14.341573   1.088430  -0.115514   0.086239   0.001826  -0.044783
    2  Al   1.088430  15.950581   1.088430  -1.998837  -0.951234   0.003015
    3  Al  -0.115514   1.088430  14.341573  -1.047630  -2.006583   0.088051
    4  Al   0.086239  -1.998837  -1.047630  14.338383   1.085225  -0.113240
    5  Al   0.001826  -0.951234  -2.006583   1.085225  15.968706   1.085225
    6  Al  -0.044783   0.003015   0.088051  -0.113240   1.085225  14.338383
    7  Al   0.009797   0.191563   0.506288   0.088051  -2.006583  -1.047630
    8  Al   0.191563   0.182316   0.191563   0.003015  -0.951234  -1.998837
    9  Al   0.506288   0.191563   0.009797  -0.044783   0.001826   0.086239
   10  Al   0.088051   0.003015  -0.044783   0.009829   0.191823   0.506439
   11  Al  -2.006583  -0.951234   0.001826   0.191823   0.182861   0.191823
   12  Al  -1.047630  -1.998837   0.086239   0.506439   0.191823   0.009829
             7          8          9         10         11         12
    1  Al   0.009797   0.191563   0.506288   0.088051  -2.006583  -1.047630
    2  Al   0.191563   0.182316   0.191563   0.003015  -0.951234  -1.998837
    3  Al   0.506288   0.191563   0.009797  -0.044783   0.001826   0.086239
    4  Al   0.088051   0.003015  -0.044783   0.009829   0.191823   0.506439
    5  Al  -2.006583  -0.951234   0.001826   0.191823   0.182861   0.191823
    6  Al  -1.047630  -1.998837   0.086239   0.506439   0.191823   0.009829
    7  Al  14.341573   1.088430  -0.115514   0.086239   0.001826  -0.044783
    8  Al   1.088430  15.950581   1.088430  -1.998837  -0.951234   0.003015
    9  Al  -0.115514   1.088430  14.341573  -1.047630  -2.006583   0.088051
   10  Al   0.086239  -1.998837  -1.047630  14.338383   1.085225  -0.113240
   11  Al   0.001826  -0.951234  -2.006583   1.085225  15.968706   1.085225
   12  Al  -0.044783   0.003015   0.088051  -0.113240   1.085225  14.338383
Mulliken atomic charges:

Output text

 1<comment class="example.output" id="l601.condensed">
 2    <module cmlx:templateRef="l601.condensed">
 3      <array dataType="xsd:double" size="12" dictRef="x:floatArr">14.341573 1.08843 -0.115514 0.086239 0.001826 -0.044783 0.009797 0.191563 0.506288 0.088051 -2.006583 -1.04763</array>
 4      <array dataType="xsd:double" size="12" dictRef="x:floatArr">1.08843 15.950581 1.08843 -1.998837 -0.951234 0.003015 0.191563 0.182316 0.191563 0.003015 -0.951234 -1.998837</array>
 5      <array dataType="xsd:double" size="12" dictRef="x:floatArr">-0.115514 1.08843 14.341573 -1.04763 -2.006583 0.088051 0.506288 0.191563 0.009797 -0.044783 0.001826 0.086239</array>
 6      <array dataType="xsd:double" size="12" dictRef="x:floatArr">0.086239 -1.998837 -1.04763 14.338383 1.085225 -0.11324 0.088051 0.003015 -0.044783 0.009829 0.191823 0.506439</array>
 7      <array dataType="xsd:double" size="12" dictRef="x:floatArr">0.001826 -0.951234 -2.006583 1.085225 15.968706 1.085225 -2.006583 -0.951234 0.001826 0.191823 0.182861 0.191823</array>
 8      <array dataType="xsd:double" size="12" dictRef="x:floatArr">-0.044783 0.003015 0.088051 -0.11324 1.085225 14.338383 -1.04763 -1.998837 0.086239 0.506439 0.191823 0.009829</array>
 9      <array dataType="xsd:double" size="12" dictRef="x:floatArr">0.009797 0.191563 0.506288 0.088051 -2.006583 -1.04763 14.341573 1.08843 -0.115514 0.086239 0.001826 -0.044783</array>
10      <array dataType="xsd:double" size="12" dictRef="x:floatArr">0.191563 0.182316 0.191563 0.003015 -0.951234 -1.998837 1.08843 15.950581 1.08843 -1.998837 -0.951234 0.003015</array>
11      <array dataType="xsd:double" size="12" dictRef="x:floatArr">0.506288 0.191563 0.009797 -0.044783 0.001826 0.086239 -0.115514 1.08843 14.341573 -1.04763 -2.006583 0.088051</array>
12      <array dataType="xsd:double" size="12" dictRef="x:floatArr">0.088051 0.003015 -0.044783 0.009829 0.191823 0.506439 0.086239 -1.998837 -1.04763 14.338383 1.085225 -0.11324</array>
13      <array dataType="xsd:double" size="12" dictRef="x:floatArr">-2.006583 -0.951234 0.001826 0.191823 0.182861 0.191823 0.001826 -0.951234 -2.006583 1.085225 15.968706 1.085225</array>
14      <array dataType="xsd:double" size="12" dictRef="x:floatArr">-1.04763 -1.998837 0.086239 0.506439 0.191823 0.009829 -0.044783 0.003015 0.088051 -0.11324 1.085225 14.338383</array>
15    </module>
16  </comment>

Template definition

 1<record />
 2<templateList>  <template id="cond" repeat="*" pattern="\s*\d+\s+\d+.*" endPattern=".*$\s{7}.*" endPattern2="~" endOffset="1">    <record id="serial">{1_6I,x:intarr}</record>    <record repeat="*" id="row">{I,cc:serial}{A,cc:elementType}{1_6F,x:floatArr}</record>
 3     </template>
 4  </templateList>
 5<transform process="addAttribute" xpath=".//cml:array[@dictRef='x:floatArr']" name="cmlx:idx" value="$string(../cml:scalar[@dictRef='cc:serial'])" />
 6<transform process="joinArrays" xpath=".//cml:array" key="$string(@cmlx:idx)" />
 7<transform process="delete" xpath=".//cml:array[@dictRef='x:intarr']" />
 8<transform process="pullup" xpath=".//cml:array" repeat="3" />
 9<transform process="delete" xpath=".//cml:array[@dictRef='x:intarr']" />
10<transform process="delete" xpath=".//cml:module[@cmlx:templateRef='cond' or @cmlx:templateRef='cond1']" />
11<transform process="delete" xpath=".//cml:list[count(*)=0]" />
12<transform process="delete" xpath=".//cml:list[count(*)=0]" />