l103


Implementation level
Type Status
CML extraction template image0
HTML5 representation image1
Template attributes
Attribute Value
source Gaussian log
id l103
name Berny optimizations to minima and TS, STQN transition state searches
repeat *
pattern \s*(Enter.*l103..*
endPattern \s*LeavesLinks+103s.*
endOffset 1
xml:base l103.xml

Input.

(Enter /opt/G09/g09/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                          ----------------------------
                          !    Initial Parameters    !
                          ! (Angstroms and Degrees)  !
--------------------------                            --------------------------
! Name  Definition              Value          Derivative Info.                !
--------------------------------------------------------------------------------
! R1    R(1,2)                  1.113          estimate D2E/DX2                !
! R2    R(1,3)                  1.113          estimate D2E/DX2                !
! R3    R(1,4)                  1.113          estimate D2E/DX2                !
! R4    R(1,5)                  1.113          estimate D2E/DX2                !
! A1    A(2,1,3)              109.4712         estimate D2E/DX2                !
! A2    A(2,1,4)              109.4712         estimate D2E/DX2                !
! A3    A(2,1,5)              109.4712         estimate D2E/DX2                !
! A4    A(3,1,4)              109.4712         estimate D2E/DX2                !
! A5    A(3,1,5)              109.4712         estimate D2E/DX2                !
! A6    A(4,1,5)              109.4712         estimate D2E/DX2                !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=  20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Sep 13 17:06:50 2013, MaxMem=  419430400 cpu:       0.0

Input.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max     0.002386724 RMS     0.000538609
Search for a saddle point.
Step number   1 out of a maximum of  137
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- analytic derivatives used.
    Eigenvalues ---   -0.03403   0.00144   0.00463   0.00759   0.00906
    Eigenvalues ---    0.01177   0.01317   0.01431   0.01623   0.01839
    Eigenvalues ---    0.40148   0.40211   0.40329   0.46257   0.48142
    Eigenvalues ---    0.51910   1.01166   1.025821000.000001000.00000
    Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
    Eigenvalues --- 1000.000001000.00000
Eigenvectors required to have negative eigenvalues:
                         R25       R14       R27       R16       D47
  1                    0.36641   0.36640   0.22975   0.22974  -0.19160
                         D48       D8        D11       D6        D9
  1                    0.19153   0.16306  -0.16304   0.15371  -0.15366
RFO step:  Lambda0=9.155600927D-04 Lambda=-1.51225227D-04.
Linear search not attempted -- option 19 set.
Iteration  1 RMS(Cart)=  0.01149217 RMS(Int)=  0.00020982
Iteration  2 RMS(Cart)=  0.00019717 RMS(Int)=  0.00012443
Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00012443
Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                (Linear)    (Quad)   (Total)
   R1        2.63420   0.00003   0.00000   0.00038   0.00026   2.63446
   R2        2.63420   0.00004   0.00000   0.00037   0.00026   2.63446
  R41        2.01442   0.00057   0.00000  -0.00167  -0.00165   2.01277
   A1        1.93497   0.00006   0.00000  -0.00261  -0.00267   1.93230
   A2        2.13721  -0.00006   0.00000   0.00116   0.00111   2.13833
  A37        2.20391  -0.00012   0.00000   0.01113   0.01057   2.21448
   D1        3.00181  -0.00035   0.00000   0.00163   0.00163   3.00344
   D2       -0.15405  -0.00021   0.00000   0.00583   0.00583  -0.14822
  D49        0.00020   0.00000   0.00000  -0.00022  -0.00022  -0.00002
        Item               Value     Threshold  Converged?
Maximum Force            0.002387     0.000450     NO
RMS     Force            0.000539     0.000300     NO
Maximum Displacement     0.044296     0.001800     NO
RMS     Displacement     0.011477     0.001200     NO
Predicted change in Energy= 3.932148D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Output text.

<comment class="example.output" id="l103">
    <module cmlx:templateRef="l103">
      <list cmlx:templateRef="berny">
        <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
      </list>
      <module cmlx:lineCount="16" cmlx:templateRef="l103.init">
        <list cmlx:templateRef="length">
          <array dataType="xsd:string" size="4" dictRef="g:symbol">R1 R2 R3 R4</array>
          <array dataType="xsd:integer" size="4" dictRef="g:atom1">1 1 1 1</array>
          <array dataType="xsd:integer" size="4" dictRef="g:atom2">2 3 4 5</array>
          <array dataType="xsd:double" size="4" dictRef="cc:distance">1.113 1.113 1.113 1.113</array>
          <array delimiter="|" dataType="xsd:string" size="4" dictRef="g:deriv">|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|</array>
        </list>
        <list cmlx:templateRef="angle">
          <array dataType="xsd:string" size="5" dictRef="g:symbol">A1 A2 A3 A4 A5</array>
          <array dataType="xsd:integer" size="5" dictRef="g:atom1">2 2 2 3 3</array>
          <array dataType="xsd:integer" size="5" dictRef="g:atom2">1 1 1 1 1</array>
          <array dataType="xsd:integer" size="5" dictRef="g:atom3">3 4 5 4 5</array>
          <array dataType="xsd:double" size="5" dictRef="cc:angle">109.4712 109.4712 109.4712 109.4712 109.4712</array>
          <array delimiter="|" dataType="xsd:string" size="5" dictRef="g:deriv">|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|</array>
        </list>
      </module>
      <module cmlx:lineCount="2" cmlx:templateRef="l103.trust">
        <scalar dataType="xsd:double" dictRef="g:trustrad">0.3</scalar>
        <scalar dataType="xsd:double" dictRef="g:fncerr">1.0E-7</scalar>
        <scalar dataType="xsd:double" dictRef="g:grderr">1.0E-6</scalar>
        <scalar dataType="xsd:integer" dictRef="g:nstep">20</scalar>
        <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</scalar>
      </module>
    </module>
  </comment>

Output text.

<comment class="example.output" id="l103.1">
<module cmlx:templateRef="l103">
  <list cmlx:templateRef="berny">
    <scalar dataType="xsd:string" dictRef="g:optimization">Internal Forces: Max 0.002386724 RMS 0.000538609</scalar>
  </list> Search for a saddle point. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03403 0.00144 0.00463 0.00759 0.00906 Eigenvalues --- 0.01177 0.01317 0.01431 0.01623 0.01839 Eigenvalues --- 0.40148 0.40211 0.40329 0.46257 0.48142 Eigenvalues --- 0.51910 1.01166 1.025821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R25 R14 R27 R16 D47 1 0.36641 0.36640 0.22975 0.22974 -0.19160 D48 D8 D11 D6 D9 1 0.19153 0.16306 -0.16304 0.15371 -0.15366
  <module cmlx:lineCount="5" cmlx:templateRef="rfo"> RFO step: Lambda0=9.155600927D-04 Lambda=-1.51225227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01149217 RMS(Int)= 0.00020982 Iteration 2 RMS(Cart)= 0.00019717 RMS(Int)= 0.00012443 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012443 </module>
  <module cmlx:lineCount="11" cmlx:templateRef="l103.deltas">
    <list cmlx:lineCount="9" cmlx:templateRef="delta">
      <array dataType="xsd:string" dictRef="cc:variable" size="9">R1 R2 R41 A1 A2 A37 D1 D2 D49</array>
      <array dataType="xsd:double" dictRef="g:lastval" size="9">2.6342 2.6342 2.01442 1.93497 2.13721 2.20391 3.00181 -0.15405 2.0E-4</array>
      <array dataType="xsd:double" dictRef="cc:deriv" size="9">3.0E-5 4.0E-5 5.7E-4 6.0E-5 -6.0E-5 -1.2E-4 -3.5E-4 -2.1E-4 0.0</array>
      <array dataType="xsd:double" dictRef="cc:delta.linear" size="9">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</array>
      <array dataType="xsd:double" dictRef="cc:delta.quad" size="9">3.8E-4 3.7E-4 -0.00167 -0.00261 0.00116 0.01113 0.00163 0.00583 -2.2E-4</array>
      <array dataType="xsd:double" dictRef="cc:delta.total" size="9">2.6E-4 2.6E-4 -0.00165 -0.00267 0.00111 0.01057 0.00163 0.00583 -2.2E-4</array>
      <array dataType="xsd:double" dictRef="cc:newval" size="9">2.63446 2.63446 2.01277 1.9323 2.13833 2.21448 3.00344 -0.14822 -2.0E-5</array>
    </list>
  </module>
  <module cmlx:lineCount="5" cmlx:templateRef="l103.itemconverge">
    <list cmlx:lineCount="4" cmlx:templateRef="row">
      <array dataType="xsd:string" dictRef="g:item" />
      <array dataType="xsd:double" dictRef="g:value" size="4">4.5E-4 3.0E-4 0.0018 0.0012</array>
      <array dataType="xsd:double" dictRef="g:threshold" size="4">0.0 0.0 0.0 0.0</array>
      <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
    </list>
  </module>
  <module cmlx:lineCount="1" cmlx:templateRef="preddelta">
    <list cmlx:templateRef="predicted">
      <scalar dataType="xsd:double" dictRef="g:predchange">3.932148E-4</scalar>
    </list>
  </module>
  <module cmlx:lineCount="1" cmlx:templateRef="l103.catchall">
    <list cmlx:templateRef="l103.discard">
      <scalar dataType="xsd:string" dictRef="x:discard">GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad</scalar>
    </list>
  </module>
</module>
  </comment>

Template definition.

<record repeat="2" />
<record repeat="*">\s*GradGradGrad.*</record>
<record />
<record id="berny">{X,g:optimization}</record>
<templateList>  <xi:include href="l103/l103.catchall.xml" />  <xi:include href="l103/l103.trust.xml" />  <xi:include href="l103/l103.init.xml" />  <xi:include href="l103/l103.localmin.xml" />  <xi:include href="l103/l103.deltas.xml" />  <xi:include href="l103/l103.itemconverge.xml" />  <xi:include href="l103/l103.rfo.xml" />  <xi:include href="l103/l103.optimizedparam.xml" />  <xi:include href="l103/l103.preddelta.xml" />
  </templateList>
<transform process="delete" xpath="./text()[starts-with(normalize-space(.),'GradGrad')]" />