l301.basis

Gaussian log

Table 227. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Partial implementation


Table attributesTable. Template attributes

AttributeValue
source Gaussian log
idl301.basis
namebasis
repeat*
pattern\s*Standard basis.*
endPattern\s*NAtoms=.*
endPattern2\s*Leave\sLink\s+301\s.*
endOffset1
xml:basel301/l301.basis.xml


Input. 

 Standard basis: 6-31G(d) (6D, 7F)
 There are     8 symmetry adapted basis functions of A   symmetry.
 There are     5 symmetry adapted basis functions of B1  symmetry.
 There are     5 symmetry adapted basis functions of B2  symmetry.
 There are     5 symmetry adapted basis functions of B3  symmetry.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
    23 basis functions,    44 primitive gaussians,    23 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        13.1577484238 Hartrees.
 NAtoms=    5 NActive=    5 NUniq=    2 SFac= 5.66D+00 NAtFMM=   60 Big=F
  

Input. 

 Standard basis: 3-21G (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are     7 symmetry adapted basis functions of AG  symmetry.
 There are     0 symmetry adapted basis functions of B1G symmetry.
 There are     2 symmetry adapted basis functions of B2G symmetry.
 There are     4 symmetry adapted basis functions of B3G symmetry.
 There are     0 symmetry adapted basis functions of AU  symmetry.
 There are     7 symmetry adapted basis functions of B1U symmetry.
 There are     4 symmetry adapted basis functions of B2U symmetry.
 There are     2 symmetry adapted basis functions of B3U symmetry.
 Integral buffers will be    131072 words long.
 Raffenetti 1 integral format.
 Two-electron integral symmetry is turned on.
    26 basis functions,    42 primitive gaussians,    26 cartesian basis functions
     8 alpha electrons        8 beta electrons
       nuclear repulsion energy        33.7515964544 Hartrees.
 IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
 NAtoms=    6 NActive=    6 NUniq=    2 SFac= 4.00D+00 NAtFMM=   50 NAOKFM=F Big=F
  

Output text. 

<comment class="example.output" id="l301.basis">
    <module cmlx:templateRef="l301.basis">
      <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d)</scalar>
      <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
      <list cmlx:lineCount="4" cmlx:templateRef="symmadapt">
        <array dataType="xsd:integer" dictRef="cc:adapted" size="4">8 5 5 5</array>
        <array dataType="xsd:string" dictRef="cc:symm" size="4">A B1 B2 B3</array>
      </list>
      <scalar dataType="xsd:integer" dictRef="g:buffer">262144</scalar>
      <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 2</scalar>
      <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
      <scalar dataType="xsd:string" dictRef="g:twoestatus">on</scalar>      
      <scalar dataType="xsd:integer" dictRef="cc:basiscount">23</scalar>
      <scalar dataType="xsd:integer" dictRef="g:primbasis">44</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">23</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:alphae">5</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:betae">5</scalar>
      <scalar dataType="xsd:double" dictRef="cc:nucrepener">13.1577484238</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:natoms">5</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">5</scalar>
      <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">2</scalar>
      <scalar dataType="xsd:double" dictRef="g:sfac">5.66</scalar>
      <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
      <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
    </module>
  </comment>

Output text. 

<comment class="example.output" id="l301.basis.09">
<module cmlx:templateRef="l301.basis">
  <scalar dataType="xsd:string" dictRef="cc:basis">3-21G</scalar>
  <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
  <module cmlx:lineCount="1" cmlx:templateRef="ernie">
    <scalar dataType="xsd:double" dictRef="g:thresh">0.0010</scalar>
    <scalar dataType="xsd:double" dictRef="g:tol">1.0E-6</scalar>
    <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
  </module>
  <scalar dataType="xsd:integer" dictRef="g:buffer">131072</scalar>
  <scalar dataType="xsd:string" dictRef="g:twoe">Two-electron</scalar>
  <scalar dataType="xsd:string" dictRef="g:twoestatus">on</scalar>  
  <scalar dataType="xsd:double" dictRef="cc:nucrepener">33.7515964544</scalar>
  <table tableType="columnBased">
    <arrayList>
      <array dataType="xsd:integer" dictRef="cc:adapted" size="8">7 0 2 4 0 7 4 2</array>
      <array dataType="xsd:string" dictRef="cc:symm" size="8">AG B1G B2G B3G AU B1U B2U B3U</array>
    </arrayList>
  </table>
  <module cmlx:lineCount="14" cmlx:templateRef="symaddnuc">
    <scalar dataType="xsd:string" dictRef="g:integralformat">Raffenetti 1</scalar>
    <scalar dataType="xsd:integer" dictRef="cc:basiscount">26</scalar>
    <scalar dataType="xsd:integer" dictRef="g:primbasis">42</scalar>
    <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">26</scalar>
    <scalar dataType="xsd:integer" dictRef="cc:alphae">8</scalar>
    <scalar dataType="xsd:integer" dictRef="cc:betae">8</scalar>
  </module>
  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000</scalar>
  <module cmlx:lineCount="1" cmlx:templateRef="misc" />
  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000</scalar>
  <module cmlx:lineCount="1" cmlx:templateRef="misc" />
  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0</scalar>
  <module cmlx:lineCount="1" cmlx:templateRef="misc" />
  <module cmlx:lineCount="1" cmlx:templateRef="natoms">
    <scalar dataType="xsd:integer" dictRef="cc:natoms">6</scalar>
    <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">6</scalar>
    <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">2</scalar>
    <scalar dataType="xsd:double" dictRef="g:sfac">4.0</scalar>
    <scalar dataType="xsd:integer" dictRef="g:natfmm">50</scalar>
    <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
  </module>
</module>
  </comment>