l405

Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l405
name l405
pattern \s*(Enter.*/l405.exe).*
endPattern \s*LeavesLinks*405.*
endOffset 1
repeat *
xml:base l405.xml

Input.

  (Enter /mnt/data/applications/G09/g09/l405.exe)
         Truncation Level=               99999
         a=  1          b=  0          c=  3
         a=N/2 - s   b=2s   c=n- (a+b)
         no. active orbitals (n)  4
         no. active ELECTRONS (N)=  2
                                                 IRREPS TO BE RETAINED = 1 2
                                                 GROUP IRREP. MULT. TABLE
                                                     1    2
                                                     2    1
                                                 IRREP. LABELS FOR ORBITALS
                                                  2 1 1 1
         BOTTOM WEIGHT=  2     TOP WEIGHT=  8
         Configuration         1 Symmetry 1 1000
         Configuration         2 Symmetry 2 ab00
         Configuration         3 Symmetry 1 0100
         Configuration         4 Symmetry 2 a0b0
         Configuration         5 Symmetry 1 0ab0
         Configuration         6 Symmetry 2 a00b
         Configuration         7 Symmetry 1 0010
         Configuration         8 Symmetry 1 0a0b
         Configuration         9 Symmetry 1 00ab
         Configuration        10 Symmetry 1 0001
         NO OF BASIS FUNCTIONS =        10 NO TO BE DELETED =    0
CI Matrix Elements calculated here
         NO. OF CONFIGURATIONS IN REFERENCE SPACE =    1
                                  SECONDARY SPACE =   10
                                  TERTIARY SPACE =   10
         NO. OF ORBITALS =    4
         NO. OF ELECTRONS =    2
         NO. OF WEIGHTS =    7
         REFERENCE STATE CONFIGURATIONS ARE:     0
         NO. OF CORE ORBITALS =    0
         OPTION:  NON-DIAGONAL HOLE LINE INTERACTIONS INCLUDED
Len28=        2263 LenMCI=         445.
Leave Link  405 at Thu Mar  5 03:32:45 2015, MaxMem=   917504000 cpu:        18.8

Output text.

<comment class="example.output" id="l405">
    <module cmlx:templateRef="l405">
        <scalar dataType="xsd:integer" dictRef="g:orbitalnum">4</scalar>
        <scalar dataType="xsd:integer" dictRef="g:electronnum">2</scalar>
    </module>
  </comment>

Template definition.

<templateList>  <template pattern="\s*NO\.\sOF\sORBITALS.*" endPattern="\s*NO\.\sOF\sELECTRONS.*" endOffset="1">    <record>\s*NO\.\sOF\sORBITALS\s*={I,g:orbitalnum}</record>    <record>\s*NO\.\sOF\sELECTRONS\s*={I,g:electronnum}</record>    <transform process="pullup" xpath=".//cml:scalar" repeat="2" />
    </template>
  </templateList>
<transform process="delete" xpath="./cml:module" />