l502.footer
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Gaussian log |
id |
l502.footer |
repeat |
* |
pattern |
.*\s*SCF Done:\s+E\(.*\).* |
endPattern |
.*$.*KE=.* |
endPattern2 |
~ |
endOffset |
2 |
xml:base |
l502/l502.footer.xml |
Comment
SCF Done: E(RB-P86) = -1.14831971349 A.U. after 9 cycles
NFock= 9 Conv=0.80D-13 -V/T= 1.8985
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
1<comment class="example.output" id="l502.footer">
2 <module cmlx:templateRef="l502.footer">
3 <list cmlx:templateRef="scfdone">
4 <list>
5 <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-417.223184664</scalar>
6 <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
7 </list>
8 </list>
9 <list cmlx:templateRef="vovert">
10 <list>
11 <scalar dataType="xsd:double" dictRef="g:convg">2.681E-11</scalar>
12 <scalar dataType="xsd:double" dictRef="cc:vovert">2.0055</scalar>
13 </list>
14 </list>
15 <list cmlx:templateRef="ssquared">
16 <scalar dataType="xsd:double" dictRef="g:ssquared">0.0</scalar>
17 </list>
18 <list cmlx:templateRef="scfdone">
19 <list>
20 <scalar dataType="xsd:double" dictRef="cc:kinener">414.9247745565</scalar>
21 <scalar dataType="xsd:double" dictRef="cc:potener">-1756.836163664</scalar>
22 <scalar dataType="xsd:double" dictRef="cc:eener">534.1925757536</scalar>
23 </list>
24 </list>
25 </module>
26 </comment>
Template definition
1<record id="scfdone">\s*SCF Done:\s+E\(.*\) ={F,g:rbhflyp}\s+A\.U\.\s+after{I,cc:ncycle}cycles\s*</record>
2<templateList> <template id="vovert" pattern="\s*Convg\s*=.*" endPattern=".*" endOffset="0"> <record id="vovert" repeat="*">\s*Convg\s*={E,g:convg}\s+\-V\/T\s*={F,cc:vovert}</record>
3 </template> <template id="ssquared" pattern="\s*S\*\*2.*" endPattern=".*" endOffset="0"> <record id="ssquared">\s*S\*\*2\s+={F,g:ssquared}\s*</record>
4 </template> <template id="ssquared" pattern="\s+.*Sx.*Sy.*Sz.*" endPattern=".*" endOffset="0"> <record id="ssquared">\s+.*Sx.*Sy.*Sz.*S\*\*2.*\={F,g:ssquared}\s+S\=.*</record> <record repeat="1" />
5 </template> <template id="scfdone" pattern="\s*KE=.*" endPattern=".*" endPattern2="~"> <record id="scfdone">\s*KE={E,cc:kinener}\sPE={E,cc:potener}\sEE={E,cc:eener}\s*</record>
6 </template>
7 </templateList>
8<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='vovert']" />
9<transform process="addUnits" xpath=".//cml:scalar[@dictRef='g:rbhflyp']" value="nonsi:hartree" />