l502.footer

Table 267. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl502.footer
repeat*
pattern.*\s*SCF Done:\s+E\(.*\).*
endPattern.*KE=.*
endOffset1
xml:basel502/l502.footer.xml


Input. 

 SCF Done:  E(RB+HF-LYP) =  -417.223184664     A.U. after   19 cycles
             Convg  =    0.2681D-10             -V/T =  2.0055
             S**2   =   0.0000
 KE= 4.149247745565D+02 PE=-1.756836163664D+03 EE= 5.341925757536D+02
  

Output text. 

<comment class="example.output" id="l502.footer">
    <module cmlx:templateRef="l502.footer">
      <list cmlx:templateRef="scfdone">
        <list>
          <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-417.223184664</scalar>
          <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
        </list>
      </list>
      <list cmlx:templateRef="vovert">
        <list>
          <scalar dataType="xsd:double" dictRef="g:convg">2.681E-11</scalar>
          <scalar dataType="xsd:double" dictRef="cc:vovert">2.0055</scalar>
        </list>
      </list>
      <list cmlx:templateRef="ssquared">
        <scalar dataType="xsd:double" dictRef="g:ssquared">0.0</scalar>
      </list>
      <list cmlx:templateRef="scfdone">
        <list>
          <scalar dataType="xsd:double" dictRef="cc:kinener">414.9247745565</scalar>
          <scalar dataType="xsd:double" dictRef="cc:potener">-1756.836163664</scalar>
          <scalar dataType="xsd:double" dictRef="cc:eener">534.1925757536</scalar>
        </list>
      </list>
    </module>
  </comment>