l301
Type |
Status |
|---|---|
CML extraction template |
|
HTML5 representation |
|
Attribute |
Value |
|---|---|
source |
Gaussian log |
id |
l301 |
name |
Generates basis set information |
repeat |
* |
endOffset |
1 |
pattern |
\s*\(Enter.*l301\..* |
endPattern |
\s*Leave\sLink\s+301\s.* |
xml:base |
l301.xml |
Comment
(Enter /opt/G09/g09/l301.exe)
Basis read from rwf: (5D, 7F)
Pseudo-potential data read from rwf file.
There are 750 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
750 basis functions, 1534 primitive gaussians, 782 cartesian basis functions
198 alpha electrons 198 beta electrons
nuclear repulsion energy 7769.0840580950 Hartrees.
IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000
ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 73 NActive= 73 NUniq= 73 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T
No density basis found on file 724.
...
Leave Link 301 at Tue Dec 20 22:17:53 2011, MaxMem= 2516582400 cpu: 1.0
Template definition
1<templateList> <xi:include href="l301/l301.basis.xml" /> <xi:include href="l301/l301.basis2.xml" /> <xi:include href="l301/l301.dispersion.xml" /> <xi:include href="l301/l301.pcm.nonstandard.xml" /> <xi:include href="l301/l301.pcm.standard.xml" />
2 </templateList>
3<transform process="delete" xpath="//cml:module[@cmlx:templateRef='job'][exists(.//cml:module[@cmlx:templateRef='l103'])]//cml:module[@cmlx:templateRef='l301' ][position() != 1]" />