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l103.localminsaddle ​

Implementation level ​

TypeStatus
CML extraction template
HTML5 representation

Template attributes ​

AttributeValue
sourceGaussian log
idl103.localminsaddle
repeat*
nameEigenvalues
pattern\s*Search for a (local minimum|saddle point)\..*
endPattern\sIteration.*$\s*(ITry|Variable|ClnCor).*
endPattern2.*$\s+Item\s+.*
endPattern3~
endOffset1
xml:basel103/l103.localmin.xml

Input ​

 Search for a local minimum.
 Step number   1 out of a maximum of   2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
     Eigenvalues ---    0.00306   0.00490   0.00781   0.01202   0.01359
     Eigenvalues ---    0.01462   0.01717   0.01847   0.02014   0.02079
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.00000
 Angle between quadratic step and forces=  73.42 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00231359 RMS(Int)=  0.00000714
 Iteration  2 RMS(Cart)=  0.00000484 RMS(Int)=  0.00000202
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000202
 ITry= 1 IFail=0 DXMaxC= 1.56D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F

Input ​

 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
 ITry= 1 IFail=0 DXMaxC= 1.56D-04 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F

Output text ​

xml
<comment class="example.outputx" id="l103.localmin">
<module cmlx:templateRef="l103.localmin">
  <scalar dataType="xsd:string" dictRef="cc:minmaxts" cmlx:templateRef="r">saddle point</scalar>
  <scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Step number 1 out of a maximum of 137</scalar>
  <scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">All quantities printed in internal units (Hartrees-Bohrs-Radians)</scalar>
  <scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Swaping is turned off.</scalar>
  <scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Second derivative matrix not updated -- analytic derivatives used.</scalar>
  <array dataType="xsd:double" size="27" dictRef="cc:eigenvalues" cmlx:templateRef="eigenvaluelist">-0.03403 0.00144 0.00463 0.00759 0.00906 0.01177 0.01317 0.01431 0.01623 0.01839 0.40148 0.40211 0.40329 0.46257 0.48142 0.5191 1.01166 1.02582 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0</array>
  <scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">RFO step: Lambda0=9.155600927D-04 Lambda=-1.51225227D-04.</scalar>
  <scalar dataType="xsd:string" dictRef="x:junk1" cmlx:templateRef="junk">Linear search not attempted -- option 19 set.</scalar>
  <list cmlx:lineCount="2" cmlx:templateRef="iterationList">
    <array dataType="xsd:integer" size="3" dictRef="cc:serial">1 2 3</array>
    <array dataType="xsd:double" size="3" dictRef="g:rmscart">0.01149217 1.9717E-4 3.0E-8</array>
    <array dataType="xsd:double" size="3" dictRef="g:rmsint">2.0982E-4 1.2443E-4 1.2443E-4</array>
  </list>
</module>
  </comment>

Output text ​

xml
<comment class="example.output" id="l103.localmin.saddle">
<module cmlx:templateRef="l103.localminsaddle.">
  <scalar dataType="xsd:string" dictRef="cc:minmaxts" cmlx:templateRef="r">saddle point</scalar>
  <array dataType="xsd:string" size="9" dictRef="x:junk1" cmlx:templateRef="junk">Step number 1 out of a maximum of 137</array>
  <array dataType="xsd:string" size="7" dictRef="x:junk1" cmlx:templateRef="junk">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
  <array dataType="xsd:string" size="4" dictRef="x:junk1" cmlx:templateRef="junk">Swaping is turned off.</array>
  <array dataType="xsd:string" size="9" dictRef="x:junk1" cmlx:templateRef="junk">Second derivative matrix not updated -- analytic derivatives used.</array>
  <array dataType="xsd:double" size="27" dictRef="cc:eigenvalues" cmlx:templateRef="eigenvaluelist">-0.03403 0.00144 0.00463 0.00759 0.00906 0.01177 0.01317 0.01431 0.01623 0.01839 0.40148 0.40211 0.40329 0.46257 0.48142 0.5191 1.01166 1.02582 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0 1000.0</array>
  <module cmlx:lineCount="5" cmlx:templateRef="negativeeigenvaluelist">
    <scalar dataType="xsd:string" dictRef="x:stuffff" cmlx:templateRef="grot">R25 R14 R27 R16 D47</scalar>
    <scalar dataType="xsd:string" dictRef="x:stuffff" cmlx:templateRef="grot">1 0.36641 0.36640 0.22975 0.22974 -0.19160</scalar>
    <scalar dataType="xsd:string" dictRef="x:stuffff" cmlx:templateRef="grot">D48 D8 D11 D6 D9</scalar> 1 0.19153 0.16306 -0.16304 0.15371 -0.15366 
  </module>
  <array dataType="xsd:string" size="4" dictRef="x:junk1" cmlx:templateRef="junk">RFO step: Lambda0=9.155600927D-04 Lambda=-1.51225227D-04.</array>
  <array dataType="xsd:string" size="8" dictRef="x:junk1" cmlx:templateRef="junk">Linear search not attempted -- option 19 set.</array>
  <list cmlx:lineCount="2" cmlx:templateRef="iterationList">
    <array dataType="xsd:integer" size="3" dictRef="cc:serial">1 2 3</array>
    <array dataType="xsd:double" size="3" dictRef="g:rmscart">0.01149217 1.9717E-4 3.0E-8</array>
    <array dataType="xsd:double" size="3" dictRef="g:rmsint">2.0982E-4 1.2443E-4 1.2443E-4</array>
  </list>
</module>
  </comment>

Template definition ​

xml
<record id="r">\s*Search for a &#123;X,cc:minmaxts&#125;\.\s*</record>
<templateList>  <template id="negativeeigenvaluelist" repeat="*" pattern="\s*Eigenvectors required to have negative eigenvalues.*" endPattern="\s\S.*" endOffset="0">    <record id="eigenvalue">\s*Eigenvectors required.*</record>    <templateList>      <template repeat="*" pattern=".*" endPattern=".*" endOffset="0" id="grot">        <record id="stufff" repeat="*">&#123;X,x:stuffff&#125;</record>
        </template>
      </templateList>
    </template>  <template id="eigenvaluelist" repeat="*" pattern="\s*Eigenvalues\s*\-\-\-.*" endPattern="\s*Eigenvalues\s*\-\-\-.*$\s*((?!Eigenvalues).)*" endPattern2="~" endOffset="1">    <record repeat="*" id="eigenvalue">\s*Eigenvalues\s*\-\-\-\s&#123;1_5F10.5&#125;\s*</record>
    </template>  <template id="iterationList" repeat="*" pattern="\s*Iteration.*" endPattern="~" endOffset="1">    <record makeArray="true" repeat="*" id="iteration">\s*Iteration&#123;I,cc:serial&#125;RMS\(Cart\)=&#123;F,g:rmscart&#125;RMS\(Int\)=&#123;F,g:rmsint&#125;\s*</record>
    </template>  <template pattern="\s*((Step number)|(RFO)|(All quant)|(Swaping)|(Linear search)|(Second deriv)|(Angle between)).*" endPattern=".*" repeat="*" id="junk">    <record id="foo">&#123;1_20A,x:junk1&#125;\s*</record>
    </template>
  </templateList>
<transform process="joinArrays" xpath=".//cml:list[@cmlx:templateRef='eigenvalue']//cml:array" />
<transform process="addDictRef" xpath=".//cml:array[not(@dictRef)]" value="cc:eigenvalues" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='cc:serial']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:rmscart']" />
<transform process="joinArrays" xpath=".//cml:array[@dictRef='g:rmsint']" />
<transform process="delete" xpath=".//cml:module[not(cml:list)]" />
<transform process="delete" xpath=".//cml:scalar[@dictRef='x:junk']" />
<transform process="pullupSingleton" xpath=".//cml:module[cml:list]" />
<transform process="pullupSingleton" xpath=".//cml:list" />
<transform process="pullup" xpath=".//cml:list[@cmlx:templateRef='eigenvaluelist']/cml:array" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />
<transform process="delete" xpath=".//cml:list[count(*)=0]" />