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Anonymous committed 01b1222

First batch of changes to get property module working.

Comments (0)

Files changed (17)

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/nwchem2compchem.xml

      <!-- ============================= clean up output =========================== -->
     
     <transform process="delete" xpath=".//@cmlx:lineCount" />
-    
     <!-- Below to 'purge' the cml and completely remove anything that's not in the compchem dictionary -->
     <!-- 
     <transform process="delete" xpath=".//cml:module[not(starts-with(@dictRef,'compchem:'))]" />
     <transform process="delete" xpath="//cml:list[count(*)=0]" />
     <transform process="delete" xpath="//cml:list[count(*)=0]" />
     <transform process="delete" xpath="//@id[starts-with(.,'copy')]" />
-     -->
-       
+    -->
+        
+        
 </transformList>    
  

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/basis.shell.xml

   pattern="\s*\w+\s*\(\w+\)\s*"
   newline="$"
   endPattern="\s*$\s*|(\s*\w+\s*\(\w+\)\s*)"
-  endOffset="1"
+  endPattern2="~"
+  endOffset="0"
   >
-  
 <!--     pattern="\s*\d+\s*\S+.*" newline="$" endPattern="\s*"
  -->  
   <comment>
   <record/>
   
   <templateList id="contractions">
-    <template repeat="*" name="contraction_tmp" id="contraction_tmp" pattern="\s*\d+\s*\S+.*" 
-      endPattern="\s*" endOffset="0">
+    <template repeat="*" 
+    name="contraction_tmp" id="contraction_tmp" 
+    pattern="\s*\d+\s*\S+.*" 
+    endPattern="\s*"
+    endPattern2="~"
+    endOffset="0">
       <record repeat="*" makeArray="true" id="contraction">{I,n:basisSetShellnum}{A,n:basisSetShell}{E,compchem:basisSetExponent}{F,compchem:basisSetCoefficient}</record>
       <!--  move list up out of module -->
         <transform process="pullup" xpath="./cml:list"/>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/basis.summary.r1.xml

+<template id="basisSummary" name="Basis set summary" 
+  repeat="1"
+  offset="0"
+  endOffset="0"
+  pattern='\s*Summary of \".*\" -> \".*\" \(.*\)\s*$\s+\-+.*'
+  endPattern="\s*"
+  endPattern2="~">
+  
+  <!-- 
+  This File is required for property.module.xml where we need a basis.summary module
+  that is only included once at the start - otherwise it screws things up with pulling
+  out the basis.summary needed by the SCF module
+   -->
+
+  <comment class="example.input" id="basisSummary">
+ Summary of "ao basis" -> "" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ o                     DZVP (DFT Orbital)            6       15   3s2p1d
+ c                     DZVP (DFT Orbital)            6       15   3s2p1d
+ fe                    DZVP (DFT Orbital)           10       26   5s3p2d
+
+</comment>
+
+  <record id="basisSummary">\s*Summary of "{X,n:basisSetLabel}" -> "{X,n:basisSetDescription}" \({A,compchem:basisSetHarmonicType}\)\s*</record>
+  <record id="junk" repeat="3"/>
+  <record id="basisContractions" repeat="*" >\s*{A,compchem:atomLabel}\s+{X,compchem:basisSetLabel}\s+{I,n:contractionNshell}\s+{I,n:contractionNfunc}\s+{A,n:contractionDesc}\s*</record>
+  <transform process="pullupSingleton" xpath="./cml:list"/>
+  
+  <transform process="delete" xpath=".//cml:list[@cmlx:templateRef='junk']"/>
+  
+  
+  <comment class="example.output" id="basisSummary">
+<module xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" cmlx:templateRef="basisSummary">
+<list cmlx:templateRef="basisSummary">
+<scalar dataType="xsd:string" dictRef="n:basisSetLabel">ao basis</scalar>
+<scalar dataType="xsd:string" dictRef="n:basisSetDescription" />
+<scalar dataType="xsd:string" dictRef="compchem:basisSetHarmonicType">cartesian</scalar>
+</list>
+<list cmlx:templateRef="basisContractions">
+<list>
+<scalar dataType="xsd:string" dictRef="compchem:atomLabel">o</scalar>
+<scalar dataType="xsd:string" dictRef="compchem:basisSetLabel">DZVP (DFT Orbital)</scalar>
+<scalar dataType="xsd:integer" dictRef="n:contractionNshell">6</scalar>
+<scalar dataType="xsd:integer" dictRef="n:contractionNfunc">15</scalar>
+<scalar dataType="xsd:string" dictRef="n:contractionDesc">3s2p1d</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="compchem:atomLabel">c</scalar>
+<scalar dataType="xsd:string" dictRef="compchem:basisSetLabel">DZVP (DFT Orbital)</scalar>
+<scalar dataType="xsd:integer" dictRef="n:contractionNshell">6</scalar>
+<scalar dataType="xsd:integer" dictRef="n:contractionNfunc">15</scalar>
+<scalar dataType="xsd:string" dictRef="n:contractionDesc">3s2p1d</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="compchem:atomLabel">fe</scalar>
+<scalar dataType="xsd:string" dictRef="compchem:basisSetLabel">DZVP (DFT Orbital)</scalar>
+<scalar dataType="xsd:integer" dictRef="n:contractionNshell">10</scalar>
+<scalar dataType="xsd:integer" dictRef="n:contractionNfunc">26</scalar>
+<scalar dataType="xsd:string" dictRef="n:contractionDesc">5s3p2d</scalar>
+</list>
+</list>
+</module>
+    </comment>
+
+</template>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/basis.summary.xml

 <template id="basisSummary" name="Basis set summary" 
   repeat="*"
-  pattern='\s*Summary of \".*\" -> \".*\" \(.*\)\s*$\s+\-+.*' endPattern="\s*"
+  offset="0"
+  endOffset="0"
+  pattern='\s*Summary of \".*\" -> \".*\" \(.*\)\s*$\s+\-+.*'
+  endPattern="\s*"
   endPattern2="~">
 
   <comment class="example.input" id="basisSummary">

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/basis.xml

   pattern='\s*Basis \".*\" -> \".*\" \(.*\)\s*$\s+\-+.*'
   newline="$"
   endPattern="\s*$\s*$\s*"
-  endOffset="2"
+  endPattern2="~"
+  endOffset="0"
   xmlns:xi="http://www.w3.org/2001/XInclude"
   >
   <comment class="example.input" id="basis">

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/cphf.module.xml

+<template repeat="*"
+  id="cphf"
+  name="NWChem CPHF Module" 
+  newline="$"
+  pattern="\s*NWChem CPHF Module\s*$\s+\-+\s*$\s*$\s*" 
+   endPattern="\s*Parallel integral file used .*">
+  
+  <comment class="example.input" id="cphf">
+                                NWChem CPHF Module
+                                ------------------
+
+
+  scftype          =     RHF 
+  nclosed          =        5
+  nopen            =        0
+  variables        =      100
+  # of vectors     =        3
+  tolerance        = 0.10D-03
+  level shift      = 0.00D+00
+  max iterations   =       50
+  max subspace     =       30
+
+
+ #quartets = 3.081D+03 #integrals = 2.937D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./prop_h2o.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 146586
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+ SCF residual:   4.67529396023953250E-006
+
+
+Iterative solution of linear equations
+  No. of variables      100
+  No. of equations        3
+  Maximum subspace       30
+        Iterations       50
+       Convergence  1.0D-04
+        Start time      1.1
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      3    4.40D-01       1.2
+     2      6    1.35D-01       1.4
+     3      9    1.67D-02       1.5
+     4     12    2.00D-03       1.7
+     5     15    2.26D-04       1.8
+     6     18    2.19D-05       1.9
+
+ Parallel integral file used       1 records with       0 large values
+ 
+</comment>
+
+  <templateList xmlns:xi="http://www.w3.org/2001/XInclude">
+    <xi:include href="cphf.parameters.xml"/>
+    <xi:include href="integralfile.xml"/>
+    <xi:include href="quartets.xml"/>
+    <xi:include href="filebalance.xml"/>
+    <xi:include href="itersol.xml"/>
+    <xi:include href="iternsub.xml"/>
+    <xi:include href="parallel.xml"/>
+  </templateList>
+
+  <comment class="example.output" id="cphf">
+<module xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" cmlx:templateRef="cphf">
+<module cmlx:lineCount="13" cmlx:templateRef="cphf">
+<list cmlx:templateRef="r1">
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">scftype</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">RHF</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">nclosed</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">5</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">nopen</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">0</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">variables</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">100</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname"># of vectors</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">3</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">tolerance</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">0.10D-03</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">level shift</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">0.00D+00</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">max iterations</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">50</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="n:nnname">max subspace</scalar>
+<scalar dataType="xsd:string" dictRef="n:vvvalue">30</scalar>
+</list>
+</list>
+</module>
+<module cmlx:lineCount="1" cmlx:templateRef="quartets">
+<list cmlx:templateRef="quartets">
+<list>
+<scalar dataType="xsd:double" dictRef="n:quartet">3081.0</scalar>
+<scalar dataType="xsd:double" dictRef="n:integrals">29370.0</scalar>
+<scalar dataType="xsd:double" dictRef="n:direct">0.0</scalar>
+<scalar dataType="xsd:double" dictRef="n:cached">100.0</scalar>
+</list>
+</list>
+</module>
+<module cmlx:lineCount="4" cmlx:templateRef="integralfile">
+<list cmlx:templateRef="integral">
+<scalar dataType="xsd:string" dictRef="n:integralfile">./prop_h2o.aoints.0</scalar>
+</list>
+</module> SCF residual:   4.67529396023953250E-006
+<module cmlx:lineCount="7" cmlx:templateRef="itersol">
+<list cmlx:templateRef="missingID">
+<list />
+</list>
+<list cmlx:templateRef="iter">
+<list>
+<scalar dataType="xsd:string" dictRef="x:name">No. of variables</scalar>
+<scalar dataType="xsd:string" dictRef="x:value">100</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="x:name">No. of equations</scalar>
+<scalar dataType="xsd:string" dictRef="x:value">3</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="x:name">Maximum subspace</scalar>
+<scalar dataType="xsd:string" dictRef="x:value">30</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="x:name">Iterations</scalar>
+<scalar dataType="xsd:string" dictRef="x:value">50</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="x:name">Convergence</scalar>
+<scalar dataType="xsd:string" dictRef="x:value">1.0D-04</scalar>
+</list>
+<list>
+<scalar dataType="xsd:string" dictRef="x:name">Start time</scalar>
+<scalar dataType="xsd:string" dictRef="x:value">1.1</scalar>
+</list>
+</list>
+</module>
+<module cmlx:lineCount="8" cmlx:templateRef="iternsub">
+<list cmlx:templateRef="missingID">
+<list />
+</list>
+<list cmlx:templateRef="missingID">
+<list />
+</list>
+<list cmlx:lineCount="6" cmlx:templateRef="iter">
+<array dataType="xsd:integer" dictRef="x:serial" size="6">1 2 3 4 5 6</array>
+<array dataType="xsd:integer" dictRef="n:nsub" size="6">3 6 9 12 15 18</array>
+<array dataType="xsd:double" dictRef="n:resid" size="6">0.44 0.135 0.0167 0.0020 2.26E-4 2.19E-5</array>
+<array dataType="xsd:double" dictRef="cc:time" size="6">1.2 1.4 1.5 1.7 1.8 1.9</array>
+</list>
+</module>
+<module cmlx:lineCount="1" cmlx:templateRef="parallel">
+<list cmlx:lineCount="1" cmlx:templateRef="parallel">
+<array dataType="xsd:string" dictRef="cc:filetype" size="1">integral</array>
+<array dataType="xsd:integer" dictRef="n:nrec" size="1">1</array>
+<array dataType="xsd:integer" dictRef="n:large" size="1">0</array>
+</list>
+</module>
+</module>
+    </comment>
+
+</template>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/cphf.parameters.xml

+<template repeat="*"  id="cphf" name="NWChem CPHF Module" 
+  pattern="\s*NWChem CPHF Module\s*$\s+\-+\s*$\s*$\s*" 
+  newline="$" endPattern="\s*$\s*">
+  
+  <comment class="example.input" id="cphf">
+                                NWChem CPHF Module
+                                ------------------
+ 
+ 
+  scftype          =     RHF 
+  nclosed          =        9
+  nopen            =        0
+  variables        =      234
+  # of vectors     =        3
+  tolerance        = 0.10D-03
+  level shift      = 0.00D+00
+  max iterations   =       50
+  max subspace     =       30
+
+
+</comment>
+<record repeat="4"/>
+<record id="r1" repeat="*">\s*{X,n:nnname}\s*=\s*{A,n:vvvalue}</record>
+<transform process="delete" xpath=".//cml:list[@cmlx:templateRef='missingID']"/>
+
+
+  <comment class="example.output" id="cphf">
+<module cmlx:templateRef="cphf" xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
+  <list cmlx:templateRef="r1">
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">scftype</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">RHF</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">nclosed</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">9</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">nopen</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">0</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">variables</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">234</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname"># of vectors</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">3</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">tolerance</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">0.10D-03</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">level shift</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">0.00D+00</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">max iterations</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">50</scalar>
+    </list>
+    <list>
+      <scalar dataType="xsd:string" dictRef="n:nnname">max subspace</scalar>
+      <scalar dataType="xsd:string" dictRef="n:vvvalue">30</scalar>
+    </list>
+  </list>
+</module>
+    </comment>
+
+</template>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/cphf.xml

-<template repeat="*"  id="cphf" name="NWChem CPHF Module" 
-  pattern="\s*NWChem CPHF Module\s*$\s+\-+\s*$\s*$\s*" 
-  newline="$" endPattern="\s*$\s*">
-  
-  <comment class="example.input" id="cphf">
-                                NWChem CPHF Module
-                                ------------------
- 
- 
-  scftype          =     RHF 
-  nclosed          =        9
-  nopen            =        0
-  variables        =      234
-  # of vectors     =        3
-  tolerance        = 0.10D-03
-  level shift      = 0.00D+00
-  max iterations   =       50
-  max subspace     =       30
-
-
-</comment>
-<record repeat="4" id="rl1"/>
-<record id="r1" formatType="REGEX" repeat="*">\s*{X,n:nnname}\s*=\s*{A,n:vvvalue}</record>
-
-  <comment class="example.output" id="cphf">
-<module cmlx:templateRef="cphf" xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
-  <list cmlx:templateRef="r1">
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">scftype</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">RHF</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">nclosed</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">9</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">nopen</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">0</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">variables</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">234</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname"># of vectors</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">3</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">tolerance</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">0.10D-03</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">level shift</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">0.00D+00</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">max iterations</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">50</scalar>
-    </list>
-    <list>
-      <scalar dataType="xsd:string" dictRef="n:nnname">max subspace</scalar>
-      <scalar dataType="xsd:string" dictRef="n:vvvalue">30</scalar>
-    </list>
-  </list>
-</module>
-    </comment>
-
-</template>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/dft.module.xml

   name="NWChem DFT Module"
   repeat="*"
   pattern="\s*NWChem DFT Module\s*$\s+\-+.*"
+  endPattern="~"
+  endPattern2="\s*Parallel integral file used.*"
   newline="$"
   >
   <comment class="example.input" id="dft">

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/dipole.xml

+<template
+ repeat="*"
+ id="dipole" name="Dipole Moment Info" 
+  pattern="\s+\-+\s*$\s+Dipole Moment\s*$\s+\-+\s*"
+  newline="$"
+  endPattern="\s+\-+\s*$\s+.*\s*$\s+\-+\s*"
+  >
+  
+  <comment class="example.input" id="dipole">
+          -------------
+          Dipole Moment
+          -------------
+
+ Center of charge (in au) is the expansion point
+         X =      -0.0927695 Y =       0.0000000 Z =       0.0000000
+
+   Dipole moment        0.7411989710 A.U.
+             DMX       -0.7411989710 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ       -0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 A.U.
+   Total dipole         0.7411989710 A.U.
+
+   Dipole moment        1.8839541065 Debye(s)
+             DMX       -1.8839541065 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ       -0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 DEBYE(S)
+   Total dipole         1.8839541065 DEBYE(S)
+
+ 1 a.u. = 2.541766 Debyes 
+  </comment>
+  
+  <transform process="delete" xpath=".//cml:list[@cmlx:templateRef='missingID']"/>
+  
+
+  <comment class="example.output" id="dipole">
+<module xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" cmlx:templateRef="dipole">          -------------
+          Dipole Moment
+          -------------
+ Center of charge (in au) is the expansion point
+         X =      -0.0927695 Y =       0.0000000 Z =       0.0000000
+   Dipole moment        0.7411989710 A.U.
+             DMX       -0.7411989710 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ       -0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 A.U.
+   Total dipole         0.7411989710 A.U.
+   Dipole moment        1.8839541065 Debye(s)
+             DMX       -1.8839541065 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ       -0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 DEBYE(S)
+   Total dipole         1.8839541065 DEBYE(S)
+ 1 a.u. = 2.541766 Debyes 
+</module>
+  </comment>
+
+</template>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/geomopt.step.xml

 </module>
 </module>
 <module cmlx:lineCount="220" cmlx:templateRef="nwchemModule">
-<module cmlx:lineCount="220" cmlx:templateRef="scf_module" dictRef="compchem:calculation" id="scfEnergy">
+<module cmlx:lineCount="218" cmlx:templateRef="scf_module" dictRef="compchem:calculation" id="scfEnergy">
 <module dictRef="compchem:initialization">
 <parameterList>
 <parameter dictRef="compchem:method">
      2   0 2 0     -4.531209      0.000000      0.000000
      2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2     -4.009700      0.000000      1.964381
- Parallel integral file used       1 records with       0 large values
 <module id="finalization" dictRef="compchem:finalization">
 <propertyList>
 <property dictRef="compchem:totalEnergy">
 </property>
 </propertyList>
 </module>
-</module>
+</module> Parallel integral file used       1 records with       0 large values
 </module>
 <module cmlx:lineCount="28" cmlx:templateRef="nwchemModule">
 <module cmlx:lineCount="28" cmlx:templateRef="gradmodule">
     2 Stretch                  1     3                       0.95751   -0.03787
     3 Bend                     2     1     3               104.47845    0.00936
 <module cmlx:lineCount="215" cmlx:templateRef="nwchemModule">
-<module cmlx:lineCount="215" cmlx:templateRef="scf_module" dictRef="compchem:calculation" id="scfEnergy">
+<module cmlx:lineCount="207" cmlx:templateRef="scf_module" dictRef="compchem:calculation" id="scfEnergy">
 <module dictRef="compchem:initialization">
 <parameterList>
 <parameter dictRef="compchem:method">
      2   0 2 0     -4.569383      0.000000      0.000000
      2   0 1 1     -0.000000      0.000000      0.000000
      2   0 0 2     -4.036794      0.000000      2.531330
- Parallel integral file used       1 records with       0 large values
- Line search: 
-     step= 1.00 grad=-9.7D-03 hess= 8.0D-03 energy=    -74.964718 mode=downhill
- new step= 0.61                   predicted energy=    -74.965943
 <module id="finalization" dictRef="compchem:finalization">
 <propertyList>
 <property dictRef="compchem:totalEnergy">
 </property>
 </propertyList>
 </module>
-</module>
+</module> Parallel integral file used       1 records with       0 large values
+ Line search: 
+     step= 1.00 grad=-9.7D-03 hess= 8.0D-03 energy=    -74.964718 mode=downhill
+ new step= 0.61                   predicted energy=    -74.965943
 </module>
 <module dictRef="compchem:finalization" id="finalization.copy">
 <propertyList>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/property.module.xml

+<template id="propertyModule" name="NWChem Property Module" 
+repeat="*" newline="$"
+  pattern="\s*NWChem Property Module\s*$\s*\-+\s*" 
+  endPattern="\s*Task  times  cpu:.*"
+  endPattern2="~">
+  
+  <comment class="example.input" id="propertyModule">
+                              NWChem Property Module
+                              ----------------------
+
+
+                                        h2o
+
+                      Basis "ao basis" -> "ao basis" (cartesian)
+                      -----
+  o (Oxygen)
+  ----------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.17200000E+04  0.000710
+  1 S  1.75900000E+03  0.005470
+  1 S  4.00800000E+02  0.027837
+  1 S  1.13700000E+02  0.104800
+  1 S  3.70300000E+01  0.283062
+  1 S  1.32700000E+01  0.448719
+  1 S  5.02500000E+00  0.270952
+  1 S  1.01300000E+00  0.015458
+
+  2 S  1.17200000E+04 -0.000160
+  2 S  1.75900000E+03 -0.001263
+  2 S  4.00800000E+02 -0.006267
+  2 S  1.13700000E+02 -0.025716
+  2 S  3.70300000E+01 -0.070924
+  2 S  1.32700000E+01 -0.165411
+  2 S  5.02500000E+00 -0.116955
+  2 S  1.01300000E+00  0.557368
+
+  3 S  3.02300000E-01  1.000000
+
+  4 P  1.77000000E+01  0.043018
+  4 P  3.85400000E+00  0.228913
+  4 P  1.04600000E+00  0.508728
+
+  5 P  2.75300000E-01  1.000000
+
+  6 D  1.18500000E+00  1.000000
+
+  h1 (Hydrogen)
+  -------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+
+  2 S  1.22000000E-01  1.000000
+
+  3 P  7.27000000E-01  1.000000
+
+  h2 (Hydrogen)
+  -------------
+            Exponent  Coefficients 
+       -------------- ---------------------------------------------------------
+  1 S  1.30100000E+01  0.019685
+  1 S  1.96200000E+00  0.137977
+  1 S  4.44600000E-01  0.478148
+
+  2 S  1.22000000E-01  1.000000
+
+  3 P  7.27000000E-01  1.000000
+
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ o                          cc-pvdz                  6       15   3s2p1d
+ h1                         cc-pvdz                  3        5   2s1p
+ h2                         cc-pvdz                  3        5   2s1p
+
+
+                                 NWChem SCF Module
+                                 -----------------
+
+
+                                        h2o
+
+
+
+  ao basis        = "ao basis"
+  functions       =    25
+  atoms           =     3
+  closed shells   =     5
+  open shells     =     0
+  charge          =   0.00
+  wavefunction    = RHF 
+  input vectors   = atomic
+  output vectors  = ./prop_h2o.movecs
+  use symmetry    = F
+  symmetry adapt  = F
+
+
+ Summary of "ao basis" -> "ao basis" (cartesian)
+ ------------------------------------------------------------------------------
+       Tag                 Description            Shells   Functions and Types
+ ---------------- ------------------------------  ------  ---------------------
+ o                          cc-pvdz                  6       15   3s2p1d
+ h1                         cc-pvdz                  3        5   2s1p
+ h2                         cc-pvdz                  3        5   2s1p
+
+
+
+ Forming initial guess at       0.1s
+
+
+      Superposition of Atomic Density Guess
+      -------------------------------------
+
+ Sum of atomic energies:         -75.76222910
+
+      Non-variational initial energy
+      ------------------------------
+
+ Total energy =     -75.617583
+ 1-e energy   =    -119.460405
+ 2-e energy   =      36.028084
+ HOMO         =      -0.427234
+ LUMO         =       0.030612
+
+
+ Starting SCF solution at       0.2s
+
+
+
+ ----------------------------------------------
+         Quadratically convergent ROHF
+
+ Convergence threshold     :          1.000E-04
+ Maximum no. of iterations :           30
+ Final Fock-matrix accuracy:          1.000E-07
+ ----------------------------------------------
+
+
+ #quartets = 3.081D+03 #integrals = 2.937D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./prop_h2o.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 146586
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+
+              iter       energy          gnorm     gmax       time
+             ----- ------------------- --------- --------- --------
+                 1      -75.9292665837  8.60D-01  3.52D-01      0.2
+                 2      -75.9673931815  2.14D-01  1.03D-01      0.2
+                 3      -75.9706433167  5.08D-02  2.65D-02      0.2
+                 4      -75.9709170040  1.02D-03  5.51D-04      0.2
+                 5      -75.9709171975  4.68D-06  2.26D-06      0.2
+
+
+       Final RHF  results 
+       ------------------ 
+
+         Total SCF energy =    -75.970917197508
+      One-electron energy =   -120.672044194710
+      Two-electron energy =     36.886389532631
+ Nuclear repulsion energy =      7.814737464571
+
+        Time for solution =      0.1s
+
+
+             Final eigenvalues
+             -----------------
+
+              1      
+    1  -20.5661
+    2   -1.2593
+    3   -0.6388
+    4   -0.5080
+    5   -0.4774
+    6    0.1451
+    7    0.2282
+    8    0.6738
+    9    0.7436
+   10    1.1708
+   11    1.1908
+   12    1.2519
+   13    1.4190
+   14    1.5093
+   15    1.7039
+
+                       ROHF Final Molecular Orbital Analysis
+                       -------------------------------------
+
+ Vector    2  Occ=2.000000D+00  E=-1.259342D+00
+              MO Center= -4.2D-02,  1.1D-15, -5.6D-17, r^2= 5.3D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.475190  1 O  s                  2      0.455401  1 O  s          
+
+ Vector    3  Occ=2.000000D+00  E=-6.388327D-01
+              MO Center= -1.6D-01,  3.5D-15,  4.6D-17, r^2= 9.6D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     5      0.462774  1 O  py                16     -0.302792  2 H  s          
+    21      0.302792  3 H  s                  8      0.247499  1 O  py         
+
+ Vector    4  Occ=2.000000D+00  E=-5.079510D-01
+              MO Center=  4.7D-02, -2.5D-15,  3.0D-16, r^2= 7.9D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     4      0.548989  1 O  px                 7      0.415584  1 O  px         
+     3      0.273968  1 O  s                 16     -0.184524  2 H  s          
+    21     -0.184524  3 H  s          
+
+ Vector    5  Occ=2.000000D+00  E=-4.774245D-01
+              MO Center=  4.7D-02,  3.2D-17, -2.6D-16, r^2= 6.0D-01
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.635100  1 O  pz                 9      0.502944  1 O  pz         
+
+ Vector    6  Occ=0.000000D+00  E= 1.451279D-01
+              MO Center= -5.3D-01,  2.6D-14, -1.3D-17, r^2= 3.0D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      0.911016  1 O  s                 17     -0.748887  2 H  s          
+    22     -0.748887  3 H  s                  7     -0.351189  1 O  px         
+     4     -0.231711  1 O  px         
+
+ Vector    7  Occ=0.000000D+00  E= 2.281625D-01
+              MO Center= -5.7D-01, -3.1D-14, -8.7D-19, r^2= 3.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    17      1.122886  2 H  s                 22     -1.122886  3 H  s          
+     8      0.675721  1 O  py                 5      0.325921  1 O  py         
+
+ Vector    8  Occ=0.000000D+00  E= 6.737701D-01
+              MO Center= -5.5D-01, -1.2D-13,  5.3D-17, r^2= 2.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16      0.898667  2 H  s                 21      0.898667  3 H  s          
+    17     -0.678277  2 H  s                 22     -0.678277  3 H  s          
+     3      0.301004  1 O  s                  4      0.217743  1 O  px         
+     2     -0.202059  1 O  s          
+
+ Vector    9  Occ=0.000000D+00  E= 7.436148D-01
+              MO Center= -3.7D-01,  1.2D-13,  1.1D-16, r^2= 2.3D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    16     -0.924034  2 H  s                 21      0.924034  3 H  s          
+    17      0.828634  2 H  s                 22     -0.828634  3 H  s          
+     5     -0.348785  1 O  py                 8     -0.173688  1 O  py         
+    11     -0.152814  1 O  dxy        
+
+ Vector   10  Occ=0.000000D+00  E= 1.170773D+00
+              MO Center=  4.8D-02,  8.2D-15,  4.1D-16, r^2= 1.2D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     7      1.008117  1 O  px                 4     -0.839290  1 O  px         
+     3     -0.280982  1 O  s                 18      0.270875  2 H  px         
+    23      0.270875  3 H  px                16      0.202854  2 H  s          
+    21      0.202854  3 H  s          
+
+ Vector   11  Occ=0.000000D+00  E= 1.190809D+00
+              MO Center= -6.7D-03,  2.7D-16, -5.1D-16, r^2= 1.1D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     6      0.941867  1 O  pz                 9     -0.924915  1 O  pz         
+
+ Vector   12  Occ=0.000000D+00  E= 1.251923D+00
+              MO Center=  4.3D-02, -9.5D-15, -3.2D-18, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     8      1.527892  1 O  py                 5     -0.696879  1 O  py         
+    17      0.535156  2 H  s                 22     -0.535156  3 H  s          
+    19      0.416541  2 H  py                24      0.416541  3 H  py         
+    16      0.329059  2 H  s                 21     -0.329059  3 H  s          
+
+ Vector   13  Occ=0.000000D+00  E= 1.419045D+00
+              MO Center= -4.6D-01,  8.9D-15,  4.4D-18, r^2= 1.4D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20     -0.674529  2 H  pz                25      0.674529  3 H  pz         
+    14      0.256878  1 O  dyz        
+
+ Vector   14  Occ=0.000000D+00  E= 1.509282D+00
+              MO Center=  1.9D-02,  5.6D-16,  7.7D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+     3      1.929581  1 O  s                  2     -1.042676  1 O  s          
+     1     -0.498635  1 O  s                 18     -0.442966  2 H  px         
+    23     -0.442966  3 H  px                17     -0.340118  2 H  s          
+    22     -0.340118  3 H  s                 13     -0.306529  1 O  dyy        
+     7      0.262577  1 O  px                15     -0.213422  1 O  dzz        
+
+ Vector   15  Occ=0.000000D+00  E= 1.703919D+00
+              MO Center= -3.2D-01, -9.3D-15, -2.7D-17, r^2= 1.6D+00
+   Bfn.  Coefficient  Atom+Function         Bfn.  Coefficient  Atom+Function  
+  ----- ------------  ---------------      ----- ------------  ---------------
+    20      0.745248  2 H  pz                25      0.745248  3 H  pz         
+     9     -0.691827  1 O  pz                12     -0.243434  1 O  dxz        
+     6      0.224011  1 O  pz         
+
+
+ center of mass
+ --------------
+ x =   0.00000000 y =   0.00000000 z =   0.00000000
+
+ moments of inertia (a.u.)
+ ------------------
+           6.833002404577           0.000000000000           0.000000000000
+           0.000000000000           1.985523714464           0.000000000000
+           0.000000000000           0.000000000000           8.818526119040
+
+  Mulliken analysis of the total density
+  --------------------------------------
+
+    Atom       Charge   Shell Charges
+ -----------   ------   -------------------------------------------------------
+    1 O    8     8.50   2.00  0.84  0.95  2.72  1.98  0.01
+    2 H    1     0.75   0.57  0.13  0.06
+    3 H    1     0.75   0.57  0.13  0.06
+
+       Multipole analysis of the density wrt the origin
+       ------------------------------------------------
+
+     L   x y z        total         open         nuclear
+     -   - - -        -----         ----         -------
+     0   0 0 0     -0.000000      0.000000     10.000000
+
+     1   1 0 0     -0.741199      0.000000     -0.927695
+     1   0 1 0     -0.000000      0.000000      0.000000
+     1   0 0 1     -0.000000      0.000000      0.000000
+
+     2   2 0 0     -4.646337      0.000000      1.860763
+     2   1 1 0      0.000000      0.000000      0.000000
+     2   1 0 1      0.000000      0.000000      0.000000
+     2   0 2 0     -2.122383      0.000000      6.779949
+     2   0 1 1      0.000000      0.000000      0.000000
+     2   0 0 2     -5.512468      0.000000      0.000000
+
+
+ Parallel integral file used       1 records with       0 large values
+
+
+          -------------
+          Dipole Moment
+          -------------
+
+ Center of charge (in au) is the expansion point
+         X =      -0.0927695 Y =       0.0000000 Z =       0.0000000
+
+   Dipole moment        0.7411989710 A.U.
+             DMX       -0.7411989710 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ       -0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 A.U.
+   Total dipole         0.7411989710 A.U.
+
+   Dipole moment        1.8839541065 Debye(s)
+             DMX       -1.8839541065 DMXEFC        0.0000000000
+             DMY       -0.0000000000 DMYEFC        0.0000000000
+             DMZ       -0.0000000000 DMZEFC        0.0000000000
+   -EFC- dipole         0.0000000000 DEBYE(S)
+   Total dipole         1.8839541065 DEBYE(S)
+
+ 1 a.u. = 2.541766 Debyes 
+
+          -----------------
+          Quadrupole Moment
+          -----------------
+
+ Center of charge (in au) is the expansion point
+         X =      -0.0927695 Y =       0.0000000 Z =       0.0000000
+
+ &lt; R**2 &gt; =  20.973360 a.u.  ( 1 a.u. = 0.280023 10**(-16) cm**2 ) 
+ ( also called diamagnetic susceptibility ) 
+
+   Second moments in atomic units
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -4.7838582509          0.0000000000         -4.7838582509
+      YY           -2.1223832495          0.0000000000         -2.1223832495
+      ZZ           -5.5124675437          0.0000000000         -5.5124675437
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000
+      YZ            0.0000000000          0.0000000000          0.0000000000
+
+   Second moments in buckingham(s)
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -6.4338635840          0.0000000000         -6.4338635840
+      YY           -2.8544165785          0.0000000000         -2.8544165785
+      ZZ           -7.4137782367          0.0000000000         -7.4137782367
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000
+      YZ            0.0000000000          0.0000000000          0.0000000000
+
+   Quadrupole moments in atomic units
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -0.9664328543          0.0000000000         -0.9664328543
+      YY            3.0257796478          0.0000000000          3.0257796478
+      ZZ           -2.0593467935          0.0000000000         -2.0593467935
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000
+      YZ            0.0000000000          0.0000000000          0.0000000000
+
+   Quadrupole moments in buckingham(s)
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -1.2997661764          0.0000000000         -1.2997661764
+      YY            4.0694043319          0.0000000000          4.0694043319
+      ZZ           -2.7696381554          0.0000000000         -2.7696381554
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000
+      YZ            0.0000000000          0.0000000000          0.0000000000
+
+ 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 
+
+          ---------------
+          Octupole Moment
+          ---------------
+
+ Center of charge (in au) is the expansion point
+         X =      -0.0927695 Y =       0.0000000 Z =       0.0000000
+
+   Third moments in atomic units
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XXX          -1.0048493611          0.0000000000         -1.0048493611
+      YYY          -0.0000000000          0.0000000000         -0.0000000000
+      ZZZ           0.0000000000          0.0000000000          0.0000000000
+      XXY           0.0000000000          0.0000000000          0.0000000000
+      XXZ           0.0000000000          0.0000000000          0.0000000000
+      YYX          -2.6127360984          0.0000000000         -2.6127360984
+      YYZ           0.0000000000          0.0000000000          0.0000000000
+      ZZX          -0.2080191075          0.0000000000         -0.2080191075
+      ZZY           0.0000000000          0.0000000000          0.0000000000
+      XYZ           0.0000000000          0.0000000000          0.0000000000
+
+   Third moments in 10**(-34) esu*cm**3
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XXX          -0.7151392321          0.0000000000         -0.7151392321
+      YYY          -0.0000000000          0.0000000000         -0.0000000000
+      ZZZ           0.0000000000          0.0000000000          0.0000000000
+      XXY           0.0000000000          0.0000000000          0.0000000000
+      XXZ           0.0000000000          0.0000000000          0.0000000000
+      YYX          -1.8594529284          0.0000000000         -1.8594529284
+      YYZ           0.0000000000          0.0000000000          0.0000000000
+      ZZX          -0.1480447025          0.0000000000         -0.1480447025
+      ZZY           0.0000000000          0.0000000000          0.0000000000
+      XYZ           0.0000000000          0.0000000000          0.0000000000
+
+   Octupole moments in atomic units
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XXX           3.2262834476          0.0000000000          3.2262834476
+      YYY          -0.0000000000          0.0000000000         -0.0000000000
+      ZZZ          -0.0000000000          0.0000000000         -0.0000000000
+      XXY           0.0000000000          0.0000000000          0.0000000000
+      XXZ           0.0000000000          0.0000000000          0.0000000000
+      YYX          -4.6190379625          0.0000000000         -4.6190379625
+      YYZ          -0.0000000000          0.0000000000         -0.0000000000
+      ZZX           1.3927545148          0.0000000000          1.3927545148
+      ZZY           0.0000000000          0.0000000000          0.0000000000
+      XYZ           0.0000000000          0.0000000000          0.0000000000
+
+   Octupole moments in 10**(-34) esu*cm**3
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XXX           2.2961072143          0.0000000000          2.2961072143
+      YYY          -0.0000000000          0.0000000000         -0.0000000000
+      ZZZ          -0.0000000000          0.0000000000         -0.0000000000
+      XXY           0.0000000000          0.0000000000          0.0000000000
+      XXZ           0.0000000000          0.0000000000          0.0000000000
+      YYX          -3.2873138894          0.0000000000         -3.2873138894
+      YYZ          -0.0000000000          0.0000000000         -0.0000000000
+      ZZX           0.9912066752          0.0000000000          0.9912066752
+      ZZY           0.0000000000          0.0000000000          0.0000000000
+      XYZ           0.0000000000          0.0000000000          0.0000000000
+
+ 1 a.u. = 0.711688 10**(-34) esu*cm**3 
+
+
+          ----------------------------
+          Mulliken population analysis
+          ----------------------------
+
+ Total      S,P,D,... shell population
+ --------------------------------
+    Atom          S        P        D
+ --------------------------------------------------------------------------------------
+     1 O      3.78833   4.70276   0.00831
+     2 H      0.69340   0.05691   0.00000
+     3 H      0.69340   0.05691   0.00000
+
+          ----- Total      gross population on atoms ----
+
+              1  O    8.0     8.49939
+              2  H    1.0     0.75031
+              3  H    1.0     0.75031
+
+          ----- Bond indices -----
+  1- 1   0.00000  1- 2   0.93718  1- 3   0.93718
+  2- 1   0.93718  2- 2   0.00000  2- 3   0.01926
+  3- 1   0.93718  3- 2   0.01926  3- 3   0.00000
+
+ Large bond indices
+ ------------------
+  1   O -  2   H    0.93718
+  1   O -  3   H    0.93718
+
+                                                                Free electrons             Valency
+                              Number of         Sum of          + Bond indices         - Bond indices    
+                Valency     Free electrons    Bond indices     =Mulliken charge     = Net spin population
+     1  O       1.87436        6.62503          1.87436           8.49939                 0.00000
+     2  H       0.95644       -0.20614          0.95644           0.75031                 0.00000
+     3  H       0.95644       -0.20614          0.95644           0.75031                 0.00000
+
+          ---------------------------------------------
+          Electrostatic potential/diamagnetic shielding
+          ---------------------------------------------
+
+ 1 a.u. = 9.07618 esu/cm ( or statvolts ) 
+   Point      X         Y         Z     Total Potential(a.u.)   Diamagnetic shielding(a.u.)
+    1 O    0.11787   0.00000   0.00000     -22.322227            23.265124
+    2 H   -0.93531  -1.84119   0.00000      -0.960147             5.003298
+    3 H   -0.93531   1.84119   0.00000      -0.960147             5.003298
+
+          --------------
+          Electric field
+          --------------
+
+ 1 a.u. = 0.171524 10**(-8) dyn/esu 
+
+   Atom       X         Y         Z                        Electric field (a.u.)
+                                              X              Y              Z           Field
+  ------------------------------------------------------------------------------------------------
+    1 O    0.11787   0.00000   0.00000       0.097190       0.000000       0.000000       0.097190
+    2 H   -0.93531  -1.84119   0.00000       0.033580       0.100469       0.000000       0.105933
+    3 H   -0.93531   1.84119   0.00000       0.033580      -0.100469       0.000000       0.105933
+
+          -----------------------
+          Electric field gradient
+          -----------------------
+
+ 1 a.u. = 0.324123 10**(16) esu/cm**3  ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 
+
+
+ ------------------------------------------------------------
+   Atom      X         Y         Z
+ ------------------------------------------------------------
+    1 O    0.11787   0.00000   0.00000
+ ------------------------------------------------------------
+
+ Electric field gradient in molecular frame (a.u.)
+         XX             YY             ZZ             XY             XZ             YZ
+ ------------------------------------------------------------------------------------------
+       -0.059746      -2.204286       2.264031       0.000000       0.000000       0.000000
+
+ Principal components (a.u.) and orientation 
+ of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
+ --------------------------------------------------------------------------------------
+        2.264031      -2.204286      -0.059746                       0.947222
+
+        0.000000       0.000000       1.000000
+        0.000000       1.000000       0.000000
+        1.000000       0.000000       0.000000
+  
+
+ ------------------------------------------------------------
+   Atom      X         Y         Z
+ ------------------------------------------------------------
+    2 H   -0.93531  -1.84119   0.00000
+ ------------------------------------------------------------
+
+ Electric field gradient in molecular frame (a.u.)
+         XX             YY             ZZ             XY             XZ             YZ
+ ------------------------------------------------------------------------------------------
+       -0.001500      -0.097186       0.098686      -0.103660      -0.000000      -0.000000
+
+ Principal components (a.u.) and orientation 
+ of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
+ --------------------------------------------------------------------------------------
+       -0.163511       0.098686       0.064825                       0.207089
+
+        0.538954       0.000000       0.842335
+        0.842335       0.000000      -0.538954
+        0.000000       1.000000       0.000000
+  
+
+ ------------------------------------------------------------
+   Atom      X         Y         Z
+ ------------------------------------------------------------
+    3 H   -0.93531   1.84119   0.00000
+ ------------------------------------------------------------
+
+ Electric field gradient in molecular frame (a.u.)
+         XX             YY             ZZ             XY             XZ             YZ
+ ------------------------------------------------------------------------------------------
+       -0.001500      -0.097186       0.098686       0.103660      -0.000000      -0.000000
+
+ Principal components (a.u.) and orientation 
+ of principal axis w.r.t. absolute frame                      Asymmetry parameter eta
+ --------------------------------------------------------------------------------------
+       -0.163511       0.098686       0.064825                       0.207089
+
+       -0.538954       0.000000       0.842335
+        0.842335       0.000000       0.538954
+        0.000000       1.000000       0.000000
+  
+
+          ---------------------
+          Electron/spin density
+          ---------------------
+
+ 1 a.u. = 4.80286 10**(-10) esu 
+
+ Total electron density 
+ ---------------------- 
+   Point      X         Y         Z      Density (a.u.)
+    1 O    0.11787   0.00000   0.00000     297.124629
+    2 H   -0.93531  -1.84119   0.00000       0.268392
+    3 H   -0.93531   1.84119   0.00000       0.268392
+
+          -----------------------------------------
+          Chemical Shielding Tensors (GIAO, in ppm)
+          -----------------------------------------
+
+                                NWChem CPHF Module
+                                ------------------
+
+
+  scftype          =     RHF 
+  nclosed          =        5
+  nopen            =        0
+  variables        =      100
+  # of vectors     =        3
+  tolerance        = 0.10D-03
+  level shift      = 0.00D+00
+  max iterations   =       50
+  max subspace     =       30
+
+
+ #quartets = 3.081D+03 #integrals = 2.937D+04 #direct =  0.0% #cached =100.0%
+
+
+ Integral file          = ./prop_h2o.aoints.0
+ Record size in doubles =  65536        No. of integs per rec  =  43688
+ Max. records in memory =      3        Max. records in file   = 146586
+ No. of bits per label  =      8        No. of bits per value  =     64
+
+ SCF residual:   4.67529396023953250E-006
+
+
+Iterative solution of linear equations
+  No. of variables      100
+  No. of equations        3
+  Maximum subspace       30
+        Iterations       50
+       Convergence  1.0D-04
+        Start time      1.1
+
+
+   iter   nsub   residual    time
+   ----  ------  --------  ---------
+     1      3    4.40D-01       1.2
+     2      6    1.35D-01       1.4
+     3      9    1.67D-02       1.5
+     4     12    2.00D-03       1.7
+     5     15    2.26D-04       1.8
+     6     18    2.19D-05       1.9
+
+ Parallel integral file used       1 records with       0 large values
+
+      Atom:    1  O 
+        Diamagnetic
+    383.3383      0.0000      0.0000
+      0.0000    399.6130      0.0000
+      0.0000      0.0000    368.4548
+
+        Paramagnetic
+   -144.0886      0.0000     -0.0000
+      0.0000   -155.6629     -0.0000
+     -0.0000     -0.0000   -173.6024
+
+        Total Shielding Tensor
+    239.2496      0.0000     -0.0000
+      0.0000    243.9501     -0.0000
+     -0.0000     -0.0000    194.8524
+
+           isotropic =     226.0174
+          anisotropy =      26.8991
+
+          Principal Components and Axis System
+                 1           2           3
+              243.9501    239.2496    194.8524
+
+      1         0.0000      1.0000      0.0000
+      2         1.0000      0.0000      0.0000
+      3         0.0000      0.0000      1.0000
+
+
+
+      Atom:    2  H 
+        Diamagnetic
+     22.7548      5.8098      0.0000
+      5.8098     31.6903      0.0000
+      0.0000      0.0000     18.4850
+
+        Paramagnetic
+      0.2202     -2.5085      0.0000
+     -2.5085      0.2293     -0.0000
+      0.0000     -0.0000      1.8598
+
+        Total Shielding Tensor
+     22.9750      3.3013      0.0000
+      3.3013     31.9196     -0.0000
+      0.0000     -0.0000     20.3448
+
+           isotropic =      25.0798
+          anisotropy =      11.8893
+
+          Principal Components and Axis System
+                 1           2           3
+               33.0060     21.8886     20.3448
+
+      1         0.3126      0.9499      0.0000
+      2         0.9499     -0.3126      0.0000
+      3         0.0000      0.0000      1.0000
+
+
+
+      Atom:    3  H 
+        Diamagnetic
+     22.7548     -5.8098      0.0000
+     -5.8098     31.6903     -0.0000
+      0.0000     -0.0000     18.4850
+
+        Paramagnetic
+      0.2202      2.5085      0.0000
+      2.5085      0.2293     -0.0000
+      0.0000     -0.0000      1.8598
+
+        Total Shielding Tensor
+     22.9750     -3.3013      0.0000
+     -3.3013     31.9196     -0.0000
+      0.0000     -0.0000     20.3448
+
+           isotropic =      25.0798
+          anisotropy =      11.8893
+
+          Principal Components and Axis System
+                 1           2           3
+               33.0060     21.8886     20.3448
+
+      1        -0.3126      0.9499      0.0000
+      2         0.9499      0.3126      0.0000
+      3         0.0000      0.0000      1.0000
+
+
+
+
+ Task  times  cpu:        1.7s     wall:        1.9s
+
+
+                                NWChem Input Module
+                                -------------------
+
+  </comment>
+ 
+  <record repeat="4"/>
+  <record id="title">\s*{X,compchem:title}\s*</record>
+  
+  <templateList xmlns:xi="http://www.w3.org/2001/XInclude">
+  
+    <xi:include href="geometry.xml"/>
+    
+    <xi:include href="basis.xml"/> 
+     <xi:include href="basis.summary.r1.xml"/> 
+     
+    <xi:include href="scf.module.xml"/>
+    <xi:include href="dft.module.xml"/>
+    
+    <xi:include href="dipole.xml"/>
+    <xi:include href="quadrupole.xml"/>
+    <xi:include href="shielding.xml"/>
+    
+  </templateList>
+  
+    <transform process="delete" xpath=".//cml:list[@cmlx:templateRef='missingID']"/>
+  
+  <comment class="example.output" id="propertyModule">
+<module/>
+  </comment>
+
+</template>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/property.xml

-<template repeat="*"  id="property" name="NWChem Property Module" 
-  pattern="\s*NWChem Property Module\s*$\s+\-+.*$\s*$\s*" newline="$" 
-  endPattern="\s*">
-
-  <comment class="example.input" id="property">
-                              NWChem Property Module
-                              ----------------------
- 
- 
-                                       ch3ft
- 
-</comment>
-<record repeat="4"/>
-<record id="r1" >\s*{X,cc:title}\s*</record>
-
-  <comment class="example.output" id="property">
-<module cmlx:templateRef="property" xmlns="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx">
-  <list cmlx:templateRef="r1">
-    <scalar dataType="xsd:string" dictRef="cc:title">ch3ft</scalar>
-  </list>
-</module>
-    </comment>
-
-</template>

jc-compchem-nwchem/src/main/resources/org/xmlcml/cml/converters/compchem/nwchem/log/templates/quadrupole.xml

+<template
+ repeat="*"
+ id="quadrupole" name="Quadrupole Moment Info" 
+  pattern="\s+\-+\s*$\s+Quadrupole Moment\s*$\s+\-+\s*"
+  newline="$"
+  endPattern="\s+\-+\s*$\s+.*\s*$\s+\-+\s*"
+  >
+  
+  <comment class="example.input" id="quadrupole">
+          -----------------
+          Quadrupole Moment
+          -----------------
+
+ Center of charge (in au) is the expansion point
+         X =      -0.0927695 Y =       0.0000000 Z =       0.0000000
+
+ &lt; R**2 > =  20.973360 a.u.  ( 1 a.u. = 0.280023 10**(-16) cm**2 ) 
+ ( also called diamagnetic susceptibility ) 
+
+   Second moments in atomic units
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -4.7838582509          0.0000000000         -4.7838582509
+      YY           -2.1223832495          0.0000000000         -2.1223832495
+      ZZ           -5.5124675437          0.0000000000         -5.5124675437
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000
+      YZ            0.0000000000          0.0000000000          0.0000000000
+
+   Second moments in buckingham(s)
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -6.4338635840          0.0000000000         -6.4338635840
+      YY           -2.8544165785          0.0000000000         -2.8544165785
+      ZZ           -7.4137782367          0.0000000000         -7.4137782367
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000
+      YZ            0.0000000000          0.0000000000          0.0000000000
+
+   Quadrupole moments in atomic units
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -0.9664328543          0.0000000000         -0.9664328543
+      YY            3.0257796478          0.0000000000          3.0257796478
+      ZZ           -2.0593467935          0.0000000000         -2.0593467935
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000
+      YZ            0.0000000000          0.0000000000          0.0000000000
+
+   Quadrupole moments in buckingham(s)
+
+   Component  Electronic+nuclear     Point charges             Total
+  --------------------------------------------------------------------------
+      XX           -1.2997661764          0.0000000000         -1.2997661764
+      YY            4.0694043319          0.0000000000          4.0694043319
+      ZZ           -2.7696381554          0.0000000000         -2.7696381554
+      XY            0.0000000000          0.0000000000          0.0000000000
+      XZ            0.0000000000          0.0000000000          0.0000000000