<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208876</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.84301"
                        y3="1.05572"
                        z3="0.4750"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.46912"
                        y3="-1.05486"
                        z3="-0.13788"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.59653"
                        y3="0.29131"
                        z3="-0.70998"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.88371"
                        y3="-0.20013"
                        z3="1.40486"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03849"
                        y3="0.08461"
                        z3="0.36168"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.17088"
                        y3="-0.60554"
                        z3="-0.27155"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29586"
                        y3="-0.10766"
                        z3="-0.48805"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.44457"
                        y3="-0.30506"
                        z3="0.51685"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.52146"
                        y3="0.47693"
                        z3="0.21215"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.2151"
                        y3="-0.31044"
                        z3="1.38441"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.17543"
                        y3="1.16637"
                        z3="0.4930"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.29867"
                        y3="-0.29662"
                        z3="-1.32857"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.02617"
                        y3="-1.70537"
                        z3="-0.31722"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.18495"
                        y3="0.37363"
                        z3="-1.48238"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.46486"
                        y3="-1.17976"
                        z3="-0.71397"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.41051"
                        y3="-0.53457"
                        z3="1.60145"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.44175"
                        y3="1.53743"
                        z3="0.52712"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.87696"
                        y3="1.40514"
                        z3="-0.43868"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.35298"
                        y3="-0.8328"
                        z3="0.21903"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.45575"
                        y3="0.52407"
                        z3="-0.30314"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.95205"
                        y3="-1.16814"
                        z3="1.27667"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 5 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25096.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000208876.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208876</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">8 18 8 19 9 20 9 21 6 7 10 11 8 12 13 9 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4185 0.9788 1.4285 0.9787 1.4285 0.9788 1.4185 0.9788 1.5297 1.5297 1.1105 1.1105 1.5278 1.1086 1.1103 1.5278 1.1102 1.1086 1.1091 1.1092</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">8 8 9 9 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 1 1 1 2 2 6 3 3 3 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">18 19 20 21 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 2 6 16 6 16 16 4 7 17 7 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">112.3169 111.1911 111.1893 112.317 111.2966 110.2721 109.6427 109.6418 110.2715 105.5611 110.9013 111.1072 111.1566 109.9449 108.9486 104.5863 110.8983 111.1552 111.104 108.9488 109.9469 104.5924 106.771 114.0549 103.6492 104.9626 111.1986 115.997 106.7715 104.9611 111.201 114.0531 103.6477 115.9988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">18 18 18 19 19 19 20 20 20 21 21 21 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">2 6 16 1 6 16 4 7 17 3 7 17 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 2 16 1 2 16 1 2 16 3 4 17 3 4 17 3 4 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">64.9589 -50.4975 -177.5363 50.7479 172.1606 -61.662 50.7796 172.1897 -61.6301 64.941 -50.5131 -177.552 174.9774 52.3743 -63.6562 -63.113 174.2838 58.2534 52.703 -69.9001 174.0694 174.953 -63.6835 52.3516 52.6785 174.042 -69.923 -63.1367 58.2268 174.2619 -66.2223 177.2666 54.1218 57.0526 -59.4586 177.3967 171.122 54.6109 -68.5339 177.1642 -66.3259 54.0163 54.5121 171.0221 -68.6357 -59.5657 56.9443 177.2865</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">112</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2883 LenP2D= 10184.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 114 RedAO= T EigKep= 2.48D-03 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 112</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="57">0.00315 0.00373 0.00394 0.00399 0.00633 0.01315 0.01379 0.01447 0.03554 0.03581 0.03587 0.04743 0.04839 0.04849 0.05488 0.05675 0.05960 0.07303 0.08242 0.08350 0.08413 0.09544 0.10328 0.12135 0.12204 0.12235 0.14902 0.16000 0.16000 0.16409 0.18733 0.19575 0.20594 0.20919 0.21893 0.21911 0.22726 0.29453 0.29629 0.30018 0.30655 0.32545 0.32547 0.32552 0.32574 0.32690 0.32737 0.32748 0.33083 0.39228 0.40212 0.41209 0.42684 0.51586 0.51624 0.51634 0.51911</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.23829812D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00122278 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000175 0.00000088 0.00000088</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="102">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="102">2.76675 1.87731 2.75855 1.87485 2.75839 1.87481 2.76665 1.87725 2.91586 2.91593 2.09375 2.09354 2.89189 2.09705 2.09084 2.89231 2.09086 2.09731 2.09289 2.09275 1.88617 1.89300 1.89326 1.88615 1.95455 1.91641 1.90839 1.90753 1.91800 1.85640 1.96627 1.93249 1.92134 1.89285 1.88428 1.86301 1.96609 1.92308 1.93175 1.88533 1.89157 1.86240 1.93266 1.97732 1.79278 1.85995 1.94943 1.95389 1.93291 1.85956 1.94948 1.97662 1.79290 1.95460 1.11866 -0.96986 -3.08092 0.99902 -3.12654 -0.98761 0.99843 -3.12810 -0.98852 1.12263 -0.96508 -3.07671 3.09444 0.97133 -1.08456 -1.06629 3.09377 1.03789 0.96429 -1.15883 3.06847 3.07379 -1.10278 0.95298 0.94624 3.05286 -1.17456 -1.08474 1.02188 3.07764 -1.10651 3.04705 0.91092 1.03894 -1.09069 3.05637 3.05137 0.92174 -1.21439 3.05530 -1.09865 0.91895 0.92719 3.05642 -1.20917 -1.08441 1.04482 3.06242</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="102">-0.00020 -0.00007 -0.00016 -0.00007 -0.00015 -0.00007 -0.00019 -0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00006 0.00001 0.00003 0.00006 0.00002 0.00002 0.00002 0.00001 0.00007 0.00010 0.00010 0.00007 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 -0.00001 -0.00005 -0.00001 -0.00001 0.00006 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00009 -0.00005 0.00002 -0.00005 0.00001 -0.00001 0.00010 -0.00005 0.00001 -0.00005 0.00002 -0.00001 -0.00006 -0.00003 0.00000 0.00004 0.00001 -0.00004 0.00004 0.00000 -0.00004 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00005 0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="102">-0.00020 -0.00029 -0.00043 -0.00032 -0.00043 -0.00032 -0.00019 -0.00029 0.00002 0.00002 0.00001 0.00001 0.00011 0.00002 0.00004 0.00010 0.00004 0.00001 0.00005 0.00005 0.00050 0.00088 0.00089 0.00050 0.00041 0.00011 -0.00020 -0.00021 0.00009 -0.00023 0.00026 0.00014 -0.00008 -0.00002 0.00018 -0.00052 0.00028 -0.00007 0.00014 0.00018 -0.00007 -0.00050 0.00091 -0.00025 -0.00021 -0.00020 -0.00010 -0.00012 0.00092 -0.00023 -0.00011 -0.00028 -0.00021 -0.00008 -0.00237 -0.00259 -0.00218 0.00050 0.00061 0.00028 0.00024 0.00030 0.00000 -0.00232 -0.00249 -0.00212 0.00023 -0.00003 0.00058 0.00031 0.00005 0.00066 -0.00002 -0.00028 0.00032 0.00035 0.00072 0.00014 0.00009 0.00046 -0.00012 0.00043 0.00080 0.00023 0.00146 0.00062 0.00094 0.00180 0.00095 0.00128 0.00127 0.00043 0.00076 0.00040 0.00122 0.00072 0.00019 0.00101 0.00051 0.00071 0.00153 0.00103</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="102">-0.00034 0.00008 -0.00028 0.00007 -0.00027 0.00008 -0.00033 0.00009 -0.00019 -0.00019 0.00004 0.00004 0.00013 0.00002 0.00008 0.00013 0.00008 0.00003 0.00002 0.00001 0.00003 0.00016 0.00014 0.00002 -0.00012 -0.00004 0.00015 0.00021 -0.00005 -0.00015 0.00008 0.00016 0.00028 -0.00048 -0.00008 0.00003 0.00010 0.00021 0.00019 -0.00009 -0.00047 0.00004 -0.00017 -0.00005 0.00036 -0.00008 0.00026 -0.00030 -0.00016 -0.00006 0.00023 -0.00005 0.00033 -0.00028 -0.00135 -0.00109 -0.00092 0.00126 0.00104 0.00077 0.00109 0.00089 0.00064 -0.00107 -0.00085 -0.00069 -0.00089 -0.00044 -0.00075 -0.00074 -0.00029 -0.00060 -0.00085 -0.00040 -0.00072 -0.00021 -0.00010 0.00019 -0.00022 -0.00012 0.00018 -0.00013 -0.00002 0.00027 0.00068 0.00099 0.00090 0.00060 0.00091 0.00082 0.00035 0.00065 0.00056 0.00050 0.00022 0.00042 0.00022 -0.00005 0.00015 0.00047 0.00020 0.00039</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="102">-0.00054 -0.00021 -0.00072 -0.00025 -0.00070 -0.00024 -0.00052 -0.00020 -0.00017 -0.00018 0.00005 0.00004 0.00023 0.00004 0.00012 0.00024 0.00012 0.00005 0.00006 0.00006 0.00054 0.00104 0.00103 0.00052 0.00028 0.00007 -0.00005 0.00000 0.00005 -0.00038 0.00034 0.00031 0.00019 -0.00051 0.00010 -0.00049 0.00038 0.00014 0.00032 0.00009 -0.00054 -0.00046 0.00074 -0.00031 0.00014 -0.00028 0.00016 -0.00042 0.00076 -0.00028 0.00013 -0.00034 0.00012 -0.00035 -0.00372 -0.00368 -0.00310 0.00177 0.00165 0.00105 0.00133 0.00119 0.00065 -0.00339 -0.00334 -0.00281 -0.00066 -0.00047 -0.00018 -0.00043 -0.00023 0.00006 -0.00088 -0.00068 -0.00039 0.00014 0.00061 0.00034 -0.00013 0.00034 0.00006 0.00030 0.00078 0.00050 0.00214 0.00161 0.00184 0.00240 0.00186 0.00210 0.00162 0.00108 0.00132 0.00090 0.00144 0.00114 0.00041 0.00096 0.00065 0.00118 0.00173 0.00142</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="102">2.76621 1.87710 2.75783 1.87460 2.75769 1.87457 2.76614 1.87705 2.91569 2.91576 2.09380 2.09359 2.89213 2.09709 2.09097 2.89254 2.09097 2.09736 2.09295 2.09281 1.88671 1.89403 1.89429 1.88667 1.95483 1.91648 1.90834 1.90753 1.91804 1.85602 1.96661 1.93280 1.92153 1.89234 1.88438 1.86253 1.96647 1.92322 1.93208 1.88542 1.89103 1.86195 1.93340 1.97701 1.79292 1.85967 1.94959 1.95347 1.93367 1.85928 1.94961 1.97628 1.79302 1.95425 1.11494 -0.97354 -3.08403 1.00078 -3.12489 -0.98655 0.99976 -3.12691 -0.98787 1.11924 -0.96842 -3.07952 3.09378 0.97086 -1.08473 -1.06672 3.09354 1.03795 0.96341 -1.15951 3.06808 3.07393 -1.10216 0.95332 0.94611 3.05321 -1.17450 -1.08444 1.02265 3.07814 -1.10436 3.04865 0.91277 1.04134 -1.08883 3.05847 3.05299 0.92282 -1.21307 3.05620 -1.09721 0.92008 0.92760 3.05738 -1.20852 -1.08323 1.04654 3.06384</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000200 0.000051 0.003950 0.001224</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.891913e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">8 18 8 19 9 20 9 21 6 7 10 11 8 12 13 9 14 15 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="20">1.4641 0.9934 1.4598 0.9921 1.4597 0.9921 1.4641 0.9934 1.543 1.543 1.108 1.1079 1.5303 1.1097 1.1064 1.5305 1.1064 1.1098 1.1075 1.1074</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">8 8 9 9 6 6 6 7 7 10 5 5 5 8 8 12 5 5 5 9 9 14 1 1 1 2 2 6 3 3 3 4 4 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="34">18 19 20 21 7 10 11 10 11 11 8 12 13 12 13 13 9 14 15 14 15 15 2 6 16 6 16 16 4 7 17 7 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="34">108.0697 108.4607 108.4759 108.0687 111.9873 109.8022 109.3428 109.2932 109.8931 106.3641 112.6591 110.7237 110.0846 108.4523 107.9615 106.7427 112.6486 110.1845 110.6812 108.0215 108.379 106.7079 110.7333 113.2923 102.7187 106.5675 111.6939 111.9498 110.7473 106.5451 111.6969 113.2518 102.7257 111.9904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">18 18 18 19 19 19 20 20 20 21 21 21 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 5 5 5 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">2 6 16 1 6 16 4 7 17 3 7 17 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 2 16 1 2 16 1 2 16 3 4 17 3 4 17 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">64.0946 -55.5689 -176.5239 57.2394 -179.1375 -56.5856 57.206 -179.2268 -56.6378 64.3221 -55.2949 -176.2823 177.2985 55.6528 -62.1405 -61.0942 177.2602 59.4668 55.2495 -66.3961 175.8105 176.115 -63.1844 54.602 54.2157 174.9162 -67.2974 -62.1513 58.5493 176.3357 -63.3981 174.5829 52.1921 59.5269 -62.492 175.1171 174.8305 52.8116 -69.5793 175.056 -62.9481 52.6517 53.124 175.1199 -69.2803 -62.1322 59.8637</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.843009"
                                 y3="1.055723"
                                 z3="0.474999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.469121"
                                 y3="-1.054859"
                                 z3="-0.13788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.596527"
                                 y3="0.291309"
                                 z3="-0.709977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.883712"
                                 y3="-0.200127"
                                 z3="1.404861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.03849"
                                 y3="0.084614"
                                 z3="0.361682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.170883"
                                 y3="-0.605535"
                                 z3="-0.271552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.295861"
                                 y3="-0.107659"
                                 z3="-0.488048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.44457"
                                 y3="-0.305057"
                                 z3="0.516845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.521459"
                                 y3="0.476932"
                                 z3="0.212151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.215101"
                                 y3="-0.310442"
                                 z3="1.384406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.175431"
                                 y3="1.166372"
                                 z3="0.493004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.298674"
                                 y3="-0.29662"
                                 z3="-1.32857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.026169"
                                 y3="-1.705366"
                                 z3="-0.31722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.184954"
                                 y3="0.373633"
                                 z3="-1.482381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.464861"
                                 y3="-1.179756"
                                 z3="-0.713971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.410512"
                                 y3="-0.534571"
                                 z3="1.601451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.44175"
                                 y3="1.537431"
                                 z3="0.527115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.876959"
                                 y3="1.405138"
                                 z3="-0.438678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.352981"
                                 y3="-0.832797"
                                 z3="0.219026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.455746"
                                 y3="0.524073"
                                 z3="-0.303135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.952049"
                                 y3="-1.168136"
                                 z3="1.276671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.05109999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3345384 0.5174352 0.5118212</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="77">0.04888 0.04965 0.05392 0.06461 0.10021 0.11308 0.11556 0.12016 0.12077 0.15089 0.15226 0.16249 0.16544 0.18515 0.20094 0.22581 0.23842 0.25329 0.25416 0.26725 0.28299 0.31203 0.31385 0.32967 0.34683 0.35062 0.36558 0.38787 0.42261 0.42915 0.43851 0.44346 0.47949 0.48057 0.54517 0.61127 0.63800 0.66282 0.68058 0.71849 0.72541 0.76482 0.78036 0.78130 0.83539 0.85028 0.85181 0.87912 0.89765 0.92056 0.93573 0.99602 1.00563 1.03818 1.03924 1.05834 1.07079 1.10632 1.14369 1.17979 1.21845 1.23783 1.27215 1.40373 1.61831 1.62742 1.72048 1.73747 22.40972 22.49873 22.57835 22.64164 22.67365 41.48876 41.49252 41.50744 41.51916</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="114">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
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                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.6692 -53.9639 -60.2244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0263 -1.6411 -5.8343</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9500 0.6553 -5.6053 2.0263 -1.6411 -5.8343</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.5039 10.3675 -28.1231 -16.5157 5.4294 0.9499 20.5419 -1.7546 -6.9177 -9.8312</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1672.8498 -194.9934 -224.1280 20.8085 -6.4105 89.7805 -13.2783 8.7185 -13.6020 -386.0101 -454.6636 -66.8663 -59.9390 -24.1877 30.0376</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.852252"
                                 y3="1.11531"
                                 z3="0.514692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.530834"
                                 y3="-1.088921"
                                 z3="-0.169879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.670357"
                                 y3="0.25922"
                                 z3="-0.741214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.873416"
                                 y3="-0.201224"
                                 z3="1.481633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.038734"
                                 y3="0.09232"
                                 z3="0.351157">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.193585"
                                 y3="-0.571609"
                                 z3="-0.29804">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.320491"
                                 y3="-0.133618"
                                 z3="-0.477721">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.485393"
                                 y3="-0.301576"
                                 z3="0.476687">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.568695"
                                 y3="0.436999"
                                 z3="0.199736">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 z3="1.372571">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
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                                 y3="1.178032"
                                 z3="0.467854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
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                                 z3="-1.340357">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.420993">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.38118"
                                 y3="-0.945036"
                                 z3="0.320557">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.494688"
                                 y3="0.63229"
                                 z3="-0.334305">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.947251"
                                 y3="-1.179995"
                                 z3="1.328669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.05109999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.405773 0.000000 6.697358 7.348541 0.000000 5.954117 6.673074 2.405862 0.000000 3.071002 3.795870 3.796026 3.065871 0.000000 2.501481 2.397243 4.954251 4.454763 1.543007 0.000000 4.467268 4.954061 2.397002 2.501043 1.543045 2.558261 0.000000 1.464102 1.459762 6.300081 5.453148 2.557759 1.530323 3.927322 0.000000 5.472291 6.298357 1.459675 1.464051 2.557818 3.926807 1.530544 5.115271 0.000000 3.465406 4.100229 4.113669 2.690269 1.107966 2.183299 2.176767 2.819121 2.757502 0.000000 2.705154 4.121624 4.109461 3.472815 1.107856 2.177292 2.184418 2.766160 2.828905 1.773862 0.000000 2.744958 2.642940 5.056572 5.061296 2.196396 1.109710 2.786745 2.156008 4.240586 3.109073 2.569674 0.000000 3.426396 2.553245 5.113872 4.572671 2.185771 1.106426 2.826807 2.147173 4.222853 2.519541 3.095616 1.778493 0.000000 4.597489 5.131523 2.556421 3.426838 2.187087 2.836825 1.106433 4.237128 2.148155 3.095742 2.516533 2.613706 3.234346 0.000000 5.061676 5.040725 2.638513 2.745923 2.195994 2.778106 1.109850 4.229167 2.155347 2.574597 3.109266 3.062281 2.593237 1.778209 0.000000 2.020934 2.133706 6.525917 5.271341 2.781121 2.198980 4.245482 1.107510 5.230081 2.590887 3.030593 3.096384 2.575270 4.790462 4.504414 0.000000 5.304664 6.538956 2.133609 2.020932 2.785099 4.253252 2.199625 5.242997 1.107435 3.022873 2.606571 4.521887 4.785417 2.574830 3.096421 5.351657 0.000000 0.993432 2.620841 6.691851 6.304909 3.332730 2.649216 4.513622 2.008181 5.602984 3.984736 2.911506 2.468947 3.624616 4.401045 5.140929 2.856658 5.422157 0.000000 2.573002 0.992128 8.210044 7.384478 4.540119 3.268466 5.814180 2.008090 7.086986 4.731075 4.737823 3.551378 3.473651 6.021936 5.953054 2.375888 7.246389 2.903414 0.000000 7.411587 8.209665 0.992108 2.573111 4.540589 5.814390 3.268442 7.088818 2.008180 4.727920 4.743204 5.969562 6.003325 3.476711 3.547316 7.231878 2.376330 7.447522 9.038685 0.000000 6.290089 6.649777 2.622716 0.993399 3.321715 4.490305 2.646564 5.568763 2.008100 2.893788 3.985386 5.131575 4.364008 3.624496 2.467849 5.373634 2.856499 6.650696 7.401175 2.905929 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.0843400 0.5048023 0.4977556</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2871 LenP2D= 10152.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 114 RedAO= T EigKep= 2.71D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-497.742236115194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.791492518496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049256403302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.001925525471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210433006975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.006045956594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004120431123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008226132802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002180176208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008247332699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021199897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008252547568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005214869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008221451687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031095881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008221457385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008221504672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008221509338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008221510706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008221510738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.008221510741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-498.008221511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.961761358910e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.125734383885e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.532780523776e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22510872.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   402653184 MDV=   381106947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106947 LenY=   381093510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.82642775e-03 -4.68675140e-02 -7.96819737e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000565337 0.031513256 0.020690779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006955260 -0.027257852 -0.016384084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008505219 -0.001099605 -0.031368058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002449820 0.002985071 0.037513291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006670 0.001231320 0.002004968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002038553 -0.005031996 0.006596881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301042 0.008209228 -0.001388228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004027269 -0.008655929 -0.008716583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004773746 -0.003433139 -0.011436302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115009 -0.000464895 -0.001688338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000155203 -0.001285140 -0.001216384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003397292 0.003443635 0.001189878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000031610 0.002019891 0.003294194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000152720 0.001911871 0.003301202</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003231938 -0.000564292 0.003686140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007227326 0.000149336 -0.001455971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007109816 -0.001573634 -0.000904724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383973 -0.000416373 -0.011113746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008014972 0.003167974 0.006784996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007576220 0.004656391 0.006366278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000909375 -0.009505117 -0.005756190</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037513291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009863818</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018604395472</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018697819259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093423787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018688773212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009046047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018703160423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014387211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018703283822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018703315132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018703315382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018703315398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018703315404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-498.018703315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.957528304518e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.110998407173e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.461680354792e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22509430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   402653184 MDV=   381106947</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106947 LenY=   381093510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.769639 -18.769582 -18.768939 -18.768918 -10.000664 -10.000643 -9.901404 -9.901362 -9.898209 -0.968101 -0.967970 -0.907356 -0.907278 -0.731720 -0.677996 -0.606902 -0.558512 -0.541636 -0.491308 -0.476445 -0.444757 -0.429757 -0.411368 -0.403334 -0.373619 -0.351735 -0.344379 -0.326723 -0.321558 -0.313659 -0.289875 -0.275700 -0.269872 -0.255159 -0.253257 -0.230639 -0.229640 0.041163 0.041259 0.048382 0.057443 0.099576 0.107591 0.112139 0.113229 0.118201 0.141280 0.150758 0.154642 0.162541 0.168990 0.185217 0.216744 0.217095 0.240858 0.244519 0.248649 0.278733 0.309226 0.309515 0.327248 0.346004 0.351486 0.359226 0.382940 0.412006 0.413266 0.431842 0.433654 0.473614 0.475950 0.548233 0.600919 0.622533 0.665571 0.680063 0.714094 0.743556 0.765143 0.772357 0.781709 0.823323 0.837577 0.852194 0.874744 0.891419 0.919906 0.937122 0.990238 1.005239 1.026293 1.028428 1.051306 1.053133 1.081419 1.145063 1.167447 1.210221 1.233552 1.267562 1.408535 1.596466 1.607903 1.712203 1.736553 22.408613 22.498337 22.582486 22.639701 22.666053 41.476460 41.478727 41.496126 41.512570</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.118058 29.118065 29.117889 29.117896 15.962084 15.962909 15.956430 15.956546 15.958127 2.410259 2.412902 2.761501 2.762114 1.438108 1.638059 1.789655 1.651200 1.322711 1.752668 1.676973 1.148560 1.469709 1.465178 1.346213 1.355954 1.884828 2.176385 1.532769 1.640534 1.396469 1.141304 2.030809 2.088771 2.229002 2.250656 2.425858 2.409265 1.463637 1.422796 1.534805 1.566981 1.240657 1.750115 1.527633 1.621220 1.471738 2.141315 1.437348 1.628697 2.143819 1.315249 1.690825 1.627419 1.661636 1.615184 1.677913 2.089661 1.646735 1.383993 1.364774 1.554994 1.346123 1.840567 1.721845 1.755708 1.676276 1.772881 2.114895 2.170853 2.785228 2.233955 1.728295 2.623412 2.598445 2.389396 2.434134 2.405723 2.593796 2.635442 2.723952 2.743629 3.027348 3.169596 2.964538 3.211689 3.168343 2.537510 2.883189 3.047714 3.027835 2.867717 2.409413 2.681141 2.586342 2.605406 2.664239 2.644685 2.799940 2.823289 2.986957 3.029095 4.958846 4.842851 4.653210 4.749012 57.406752 57.402421 57.404796 57.390136 57.373179 105.849474 105.849601 105.854413 105.852889</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.957528304518D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT382.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T22:45:23.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.417681 -0.431679 -0.431674 -0.417651 -0.356913 -0.423229 -0.423256 -0.126174 -0.126096 0.217962 0.217914 0.218126 0.231887 0.231909 0.218107 0.215343 0.215265 0.343322 0.350602 0.350598 0.343316</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-10.00064 -9.90140 -9.90136 -9.89821 -0.96810 -0.96797 -0.90736 -0.90728 -0.73172 -0.67800 -0.60690 -0.55851 -0.54164 -0.49131 -0.47645 -0.44476 -0.42976 -0.41137 -0.40333 -0.37362 -0.35173 -0.34438 -0.32672 -0.32156 -0.31366 -0.28988 -0.27570 -0.26987 -0.25516 -0.25326 -0.23064 -0.22964</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">0.04116 0.04126 0.04838 0.05744 0.09958 0.10759 0.11214 0.11323 0.11820 0.14128 0.15076 0.15464 0.16254 0.16899 0.18522 0.21674 0.21710 0.24086 0.24452 0.24865 0.27873 0.30923 0.30951 0.32725 0.34600 0.35149 0.35923 0.38294 0.41201 0.41327 0.43184 0.43365 0.47361 0.47595 0.54823 0.60092 0.62253 0.66557 0.68006 0.71409 0.74356 0.76514 0.77236 0.78171 0.82332 0.83758 0.85219 0.87474 0.89142 0.91991 0.93712 0.99024 1.00524 1.02629 1.02843 1.05131 1.05313 1.08142 1.14506 1.16745 1.21022 1.23355 1.26756 1.40853 1.59647 1.60790 1.71220 1.73655 22.40861 22.49834 22.58249 22.63970 22.66605 41.47646 41.47873 41.49613 41.51257</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.76964 -18.76958 -18.76894 -18.76892 -10.00066 -10.00064 -9.90140 -9.90136 -9.89821 -0.96810 -0.96797 -0.90736 -0.90728 -0.73172 -0.67800 -0.60690 -0.55851 -0.54164 -0.49131 -0.47645 -0.44476 -0.42976 -0.41137 -0.40333 -0.37362 -0.35173 -0.34438 -0.32672 -0.32156 -0.31366 -0.28988 -0.27570 -0.26987 -0.25516 -0.25326 -0.23064 -0.22964 0.04116 0.04126 0.04838 0.05744 0.09958 0.10759 0.11214 0.11323 0.11820 0.14128 0.15076 0.15464 0.16254 0.16899 0.18522 0.21674 0.21710 0.24086 0.24452 0.24865 0.27873 0.30923 0.30951 0.32725 0.34600 0.35149 0.35923 0.38294 0.41201 0.41327 0.43184 0.43365 0.47361 0.47595 0.54823 0.60092 0.62253 0.66557 0.68006 0.71409 0.74356 0.76514 0.77236 0.78171 0.82332 0.83758 0.85219 0.87474 0.89142 0.91991 0.93712 0.99024 1.00524 1.02629 1.02843 1.05131 1.05313 1.08142 1.14506 1.16745 1.21022 1.23355 1.26756 1.40853 1.59647 1.60790 1.71220 1.73655 22.40861 22.49834 22.58249 22.63970 22.66605 41.47646 41.47873 41.49613 41.51257</array>
                        <matrix cols="114"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.37633546e-04 -4.55356382e-02 -7.75725016e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0009 -0.1157 -0.1972</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2286</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.3446 -53.5605 -60.7890</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2035 -0.3875 -6.6542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5534 1.3376 -5.8910 -0.2035 -0.3875 -6.6542</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.7828 10.3638 -28.4980 -16.0169 7.4670 3.8503 20.6631 -1.8333 -6.7310 -10.2871</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1746.3512 -199.2509 -234.5970 -24.9127 18.5151 83.5515 -15.9583 11.5270 -15.8300 -385.6662 -468.8673 -69.0740 -71.6121 -21.5995 28.3154</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-498.0187033</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.902E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.079E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3853414,0.9944562,-4.3797976,-0.151276,-0.2880955,-4.9472562</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H12O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0003376 -0.0455356 -0.0775725</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.85225162"
                        y3="1.1153104"
                        z3="0.51469226">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000185540 -0.000173319 -0.000099371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000102100 0.000094678 0.000130229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000109643 0.000086735 0.000137226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000170264 -0.000007644 -0.000197492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005382 -0.000076677 -0.000132865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000145279 0.000073059 0.000109757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000150587 0.000064166 0.000109182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000387134 0.000180719 -0.000079153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000374240 -0.000141729 0.000140985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000509 0.000012947 0.000018236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003988 0.000006941 0.000030874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000046930 -0.000030812 -0.000022676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006257 -0.000024620 -0.000032856</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007979 -0.000011851 -0.000032607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000054507 -0.000001073 -0.000030550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023761 -0.000039887 -0.000000393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023239 0.000016755 -0.000021474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000050252 0.000003782 0.000075133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000038928 -0.000047872 -0.000077261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000030772 -0.000042048 -0.000065324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000041859 0.000057750 0.000040399</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.53083404"
                        y3="-1.08892056"
                        z3="-0.16987868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.67035652"
                        y3="0.25922002"
                        z3="-0.74121384"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.87341593"
                        y3="-0.20122439"
                        z3="1.48163346"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03873428"
                        y3="0.09232029"
                        z3="0.35115737"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19358456"
                        y3="-0.57160894"
                        z3="-0.29804022"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.32049089"
                        y3="-0.1336176"
                        z3="-0.47772092"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.48539289"
                        y3="-0.3015757"
                        z3="0.47668672"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.56869481"
                        y3="0.43699857"
                        z3="0.19973623"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.18757514"
                        y3="-0.3103592"
                        z3="1.37257076"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.14823084"
                        y3="1.17803205"
                        z3="0.46785429"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.32811843"
                        y3="-0.21533091"
                        z3="-1.3403568"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.05065282"
                        y3="-1.66745005"
                        z3="-0.35172129"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.22179557"
                        y3="0.34351085"
                        z3="-1.47109971"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.48452295"
                        y3="-1.21626689"
                        z3="-0.65863704"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.3854995"
                        y3="-0.55645705"
                        z3="1.54982909"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.43833603"
                        y3="1.50005876"
                        z3="0.4813794"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.90791607"
                        y3="1.44440136"
                        z3="-0.42099341"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.38117961"
                        y3="-0.94503623"
                        z3="0.32055678"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.49468787"
                        y3="0.63229049"
                        z3="-0.33430464"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.94725138"
                        y3="-1.17999526"
                        z3="1.32866921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208876</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H12O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.85225"
                        y3="1.11531"
                        z3="0.51469"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.53083"
                        y3="-1.08892"
                        z3="-0.16988"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.67036"
                        y3="0.25922"
                        z3="-0.74121"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.87342"
                        y3="-0.20122"
                        z3="1.48163"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.03873"
                        y3="0.09232"
                        z3="0.35116"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19359"
                        y3="-0.57161"
                        z3="-0.29804"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.32049"
                        y3="-0.13362"
                        z3="-0.47772"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.48539"
                        y3="-0.30158"
                        z3="0.47669"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.56869"
                        y3="0.4370"
                        z3="0.19974"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.18758"
                        y3="-0.31036"
                        z3="1.37257"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.14823"
                        y3="1.17803"
                        z3="0.46785"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.32812"
                        y3="-0.21533"
                        z3="-1.34036"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.05065"
                        y3="-1.66745"
                        z3="-0.35172"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.2218"
                        y3="0.34351"
                        z3="-1.4711"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.48452"
                        y3="-1.21627"
                        z3="-0.65864"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.3855"
                        y3="-0.55646"
                        z3="1.54983"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.43834"
                        y3="1.50006"
                        z3="0.48138"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.90792"
                        y3="1.4444"
                        z3="-0.42099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.38118"
                        y3="-0.94504"
                        z3="0.32056"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.49469"
                        y3="0.63229"
                        z3="-0.33431"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.94725"
                        y3="-1.1800"
                        z3="1.32867"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 5 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25547.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000208876-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208876</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000420 0.000112 0.034799 0.013180</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.886501e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">471.0588295529</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.852252"
                                 y3="1.11531"
                                 z3="0.514692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.530834"
                                 y3="-1.088921"
                                 z3="-0.169879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.670357"
                                 y3="0.25922"
                                 z3="-0.741214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.873416"
                                 y3="-0.201224"
                                 z3="1.481633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.038734"
                                 y3="0.09232"
                                 z3="0.351157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.193585"
                                 y3="-0.571609"
                                 z3="-0.29804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.320491"
                                 y3="-0.133618"
                                 z3="-0.477721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.485393"
                                 y3="-0.301576"
                                 z3="0.476687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.568695"
                                 y3="0.436999"
                                 z3="0.199736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.187575"
                                 y3="-0.310359"
                                 z3="1.372571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.148231"
                                 y3="1.178032"
                                 z3="0.467854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.328118"
                                 y3="-0.215331"
                                 z3="-1.340357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.050653"
                                 y3="-1.66745"
                                 z3="-0.351721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.221796"
                                 y3="0.343511"
                                 z3="-1.4711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.484523"
                                 y3="-1.216267"
                                 z3="-0.658637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.385499"
                                 y3="-0.556457"
                                 z3="1.549829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.438336"
                                 y3="1.500059"
                                 z3="0.481379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.907916"
                                 y3="1.444401"
                                 z3="-0.420993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.38118"
                                 y3="-0.945036"
                                 z3="0.320557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.494688"
                                 y3="0.63229"
                                 z3="-0.334305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.947251"
                                 y3="-1.179995"
                                 z3="1.328669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.05109999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.405773 0.000000 6.697359 7.348541 0.000000 5.954117 6.673074 2.405862 0.000000 3.071002 3.795869 3.796026 3.065871 0.000000 2.501481 2.397242 4.954252 4.454764 1.543006 0.000000 4.467269 4.954061 2.397002 2.501043 1.543045 2.558261 0.000000 1.464102 1.459763 6.300082 5.453148 2.557759 1.530323 3.927322 0.000000 5.472291 6.298357 1.459675 1.464050 2.557818 3.926808 1.530544 5.115271 0.000000 3.465406 4.100229 4.113670 2.690269 1.107967 2.183299 2.176767 2.819121 2.757502 0.000000 2.705154 4.121624 4.109462 3.472815 1.107856 2.177292 2.184418 2.766161 2.828905 1.773862 0.000000 2.744958 2.642941 5.056572 5.061296 2.196395 1.109711 2.786745 2.156008 4.240586 3.109073 2.569673 0.000000 3.426395 2.553245 5.113873 4.572671 2.185770 1.106426 2.826807 2.147173 4.222853 2.519541 3.095616 1.778493 0.000000 4.597490 5.131523 2.556421 3.426838 2.187088 2.836826 1.106433 4.237129 2.148155 3.095743 2.516534 2.613706 3.234347 0.000000 5.061677 5.040725 2.638513 2.745923 2.195994 2.778107 1.109850 4.229167 2.155347 2.574597 3.109266 3.062281 2.593238 1.778209 0.000000 2.020933 2.133707 6.525917 5.271340 2.781121 2.198979 4.245482 1.107509 5.230081 2.590887 3.030592 3.096384 2.575269 4.790463 4.504414 0.000000 5.304664 6.538956 2.133610 2.020932 2.785099 4.253252 2.199625 5.242997 1.107435 3.022873 2.606571 4.521887 4.785417 2.574830 3.096421 5.351657 0.000000 0.993431 2.620841 6.691851 6.304908 3.332729 2.649216 4.513622 2.008181 5.602984 3.984736 2.911505 2.468948 3.624616 4.401046 5.140929 2.856657 5.422157 0.000000 2.573001 0.992128 8.210045 7.384478 4.540119 3.268466 5.814181 2.008090 7.086987 4.731075 4.737823 3.551379 3.473651 6.021937 5.953055 2.375888 7.246389 2.903414 0.000000 7.411588 8.209665 0.992108 2.573111 4.540589 5.814391 3.268441 7.088818 2.008180 4.727921 4.743205 5.969562 6.003325 3.476711 3.547316 7.231878 2.376331 7.447522 9.038685 0.000000 6.290089 6.649776 2.622716 0.993399 3.321714 4.490305 2.646563 5.568762 2.008100 2.893787 3.985386 5.131574 4.364007 3.624496 2.467848 5.373633 2.856499 6.650696 7.401175 2.905929 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H12O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.826706"
                                 y3="0.981797"
                                 z3="-0.957035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.629721"
                                 y3="-0.711582"
                                 z3="0.551401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.638998"
                                 y3="-0.711094"
                                 z3="-0.528775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.810434"
                                 y3="0.987699"
                                 z3="0.959767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.00071"
                                 y3="0.241705"
                                 z3="-0.014146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.266104"
                                 y3="-0.621533"
                                 z3="0.161562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.269602"
                                 y3="-0.620993"
                                 z3="-0.177406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.542325"
                                 y3="0.217328"
                                 z3="0.258823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.546794"
                                 y3="0.218582"
                                 z3="-0.25777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.123099"
                                 y3="0.91101"
                                 z3="0.860292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.123463"
                                 y3="0.900264"
                                 z3="-0.896318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.376834"
                                 y3="-1.332843"
                                 z3="-0.68297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.186656"
                                 y3="-1.229862"
                                 z3="1.082324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.201501"
                                 y3="-1.229614"
                                 z3="-1.098892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.371239"
                                 y3="-1.332602"
                                 z3="0.668199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.460396"
                                 y3="1.007745"
                                 z3="1.030254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.477353"
                                 y3="1.005932"
                                 z3="-1.033444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.860576"
                                 y3="0.346212"
                                 z3="-1.719786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.47171"
                                 y3="-0.19345"
                                 z3="0.634534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.482371"
                                 y3="-0.193377"
                                 z3="-0.599268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.827956"
                                 y3="0.355493"
                                 z3="1.725829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.05109999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.0843406 0.5048023 0.4977555</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 3081 NPrTT= 15450 LenC2= 2871 LenP2D= 10152.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 114 RedAO= T EigKep= 2.71D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 112 112 112 112 112 MxSgAt= 21 MxSgA2= 21.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-497.764082836872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-497.804944009066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040861172194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.010507169790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205563160724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.016358646202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005851476412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018733301723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002374655521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018756291929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022990206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018759467599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003175670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018718978640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000040488959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018719000033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018719041836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018719052303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018719053488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018719053570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-498.018719053572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-498.018719054</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.957527302307e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.110998213303e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.461679344654e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22509622.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59140 IEndB=       59140 NGot=   402653184 MDV=   381106755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381106755 LenY=   381093318</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652856 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=22504512.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 4.32D-15 1.52D-09 XBig12= 5.72D+01 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 4.32D-15 1.52D-09 XBig12= 1.31D+01 6.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 4.32D-15 1.52D-09 XBig12= 3.11D-02 2.58D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 4.32D-15 1.52D-09 XBig12= 1.19D-05 3.82D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 4.32D-15 1.52D-09 XBig12= 4.24D-10 3.42D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.32D-15 1.52D-09 XBig12= 3.98D-14 2.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 285 with 66 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 69.35 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">83.562 0.003 62.020 2.130 0.003 62.483</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">103.852 0.022 106.494 2.326 -0.016 103.914</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT423S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-12T22:47:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-18.76965 -18.76958 -18.76894 -18.76892 -10.00067 -10.00064 -9.90141 -9.90136 -9.89821 -0.96810 -0.96797 -0.90736 -0.90728 -0.73172 -0.67800 -0.60690 -0.55851 -0.54164 -0.49131 -0.47645 -0.44476 -0.42976 -0.41137 -0.40334 -0.37362 -0.35174 -0.34438 -0.32672 -0.32156 -0.31366 -0.28988 -0.27570 -0.26987 -0.25516 -0.25326 -0.23064 -0.22964</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="77">0.04116 0.04126 0.04838 0.05744 0.09958 0.10759 0.11214 0.11323 0.11821 0.14128 0.15076 0.15464 0.16254 0.16899 0.18522 0.21674 0.21709 0.24085 0.24451 0.24865 0.27873 0.30923 0.30951 0.32723 0.34600 0.35148 0.35923 0.38294 0.41201 0.41328 0.43184 0.43365 0.47361 0.47593 0.54824 0.60092 0.62253 0.66556 0.68006 0.71408 0.74355 0.76514 0.77235 0.78171 0.82331 0.83757 0.85220 0.87475 0.89142 0.91990 0.93712 0.99023 1.00524 1.02629 1.02842 1.05130 1.05313 1.08141 1.14506 1.16744 1.21022 1.23355 1.26757 1.40853 1.59648 1.60791 1.71222 1.73657 22.40861 22.49833 22.58249 22.63970 22.66606 41.47645 41.47872 41.49612 41.51257</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.420516 -0.431590 -0.431495 -0.420476 -0.344207 -0.412440 -0.412841 -0.125970 -0.125950 0.213383 0.214021 0.215899 0.227358 0.228095 0.215359 0.210766 0.211025 0.340598 0.354184 0.354207 0.340592</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O O O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.079918 -0.077406 -0.077288 -0.079884 0.083196 0.030817 0.030612 0.084796 0.085075</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.05628567e-03 -8.99612924e-02 -4.71941733e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.35618414e+01 2.66971652e-03 6.20199555e+01 2.12973070e+00 3.39271183e-03 6.24827910e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-17.8627 -7.2448 0.0007 0.0007 0.0008 4.1660 44.2956 54.5718 92.7937</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.852252"
                        y3="1.11531"
                        z3="0.514692">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000139673 -0.000152993 -0.000102966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000101694 0.000106355 0.000145882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000101638 0.000073377 0.000133199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000100568 -0.000009574 -0.000179485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000052202 -0.000153895 -0.000189623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000207558 0.000028020 0.000185543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000144752 0.000101356 0.000157482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000419684 0.000240458 -0.000041586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000302820 -0.000121528 0.000092372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003057 -0.000014537 0.000010610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000039345 0.000050698 0.000003845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000071639 -0.000046730 -0.000068230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000032351 -0.000028055 -0.000036181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000012488 -0.000005115 0.000011404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000063148 0.000002615 -0.000008091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000032292 -0.000035308 -0.000031137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000043505 0.000014601 -0.000041873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000003844 -0.000028153 0.000091070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000033946 -0.000057705 -0.000077671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000032017 -0.000025973 -0.000073018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000066177 0.000062087 0.000018454</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.530834"
                        y3="-1.088921"
                        z3="-0.169879"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.670357"
                        y3="0.25922"
                        z3="-0.741214"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.873416"
                        y3="-0.201224"
                        z3="1.481633"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.038734"
                        y3="0.09232"
                        z3="0.351157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.193585"
                        y3="-0.571609"
                        z3="-0.29804"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.320491"
                        y3="-0.133618"
                        z3="-0.477721"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.485393"
                        y3="-0.301576"
                        z3="0.476687"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.568695"
                        y3="0.436999"
                        z3="0.199736"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.187575"
                        y3="-0.310359"
                        z3="1.372571"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.148231"
                        y3="1.178032"
                        z3="0.467854"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.328118"
                        y3="-0.215331"
                        z3="-1.340357"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.050653"
                        y3="-1.66745"
                        z3="-0.351721"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.221796"
                        y3="0.343511"
                        z3="-1.4711"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.484523"
                        y3="-1.216267"
                        z3="-0.658637"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.385499"
                        y3="-0.556457"
                        z3="1.549829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.438336"
                        y3="1.500059"
                        z3="0.481379"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.907916"
                        y3="1.444401"
                        z3="-0.420993"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.38118"
                        y3="-0.945036"
                        z3="0.320557"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.494688"
                        y3="0.63229"
                        z3="-0.334305"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.947251"
                        y3="-1.179995"
                        z3="1.328669"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.05109999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H12O4/c6-4(7)2-1-3-5(8)9/h4-9H,1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,1,2,3,4/E:(2,3)(4,5)(6,7,8,9)/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;;s5;s5;s1s2s6;s3s4s7;s5;s5;s6;s6;s7;s7;s8;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
