<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.9329"
                        y3="-1.9954"
                        z3="-0.3035"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3565"
                        y3="-0.0869"
                        z3="1.6296"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.4408"
                        y3="-0.3524"
                        z3="0.2435"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.3477"
                        y3="0.7395"
                        z3="-0.8323"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.2445"
                        y3="2.3153"
                        z3="-0.1209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0717"
                        y3="-0.6455"
                        z3="-0.2949"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3441"
                        y3="-0.2844"
                        z3="-0.4318"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.5155"
                        y3="-2.0469"
                        z3="-0.4907"/>
                  <atom elementType="C" id="a9" x3="2.1075" y3="0.1358" z3="0.0222"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1923"
                        y3="-0.3559"
                        z3="0.6732"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.3025"
                        y3="-0.7212"
                        z3="0.0098"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8418"
                        y3="0.1301"
                        z3="-1.6673"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5380"
                        y3="-0.0129"
                        z3="0.5430"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0984"
                        y3="1.5546"
                        z3="0.3538"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1875"
                        y3="0.4730"
                        z3="-1.7976"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0356"
                        y3="0.4015"
                        z3="-0.6924"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.1541"
                        y3="2.0784"
                        z3="1.3018"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0245"
                        y3="-1.3268"
                        z3="1.8544"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3074"
                        y3="-2.4125"
                        z3="-1.5009"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.0843"
                        y3="-2.7303"
                        z3="0.2473"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.8116"
                        y3="-0.6775"
                        z3="1.6403"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1929"
                        y3="0.1907"
                        z3="-2.5377"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5620"
                        y3="0.7944"
                        z3="-2.7657"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.3757"
                        y3="1.3432"
                        z3="2.0802"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7741"
                        y3="2.9769"
                        z3="1.7975"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.0589"
                        y3="2.3305"
                        z3="0.7439"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.5111"
                        y3="0.9999"
                        z3="-1.7551"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6433"
                        y3="-1.2251"
                        z3="2.7502"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.6723"
                        y3="-1.5750"
                        z3="1.0078"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.2982"
                        y3="-2.1289"
                        z3="2.0198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.13609999999989</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/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/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-10175.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=000052646.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000052646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 12 12 12 12 12 12 12 12 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="30">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 0 0 0 0 0 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="30">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 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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 14 15 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 11 13 18 11 16 27 14 7 8 9 10 12 19 20 11 14 13 21 15 22 16 17 16 23 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4306 1.3632 1.3624 1.4262 1.2192 1.3621 0.9727 1.2382 1.4675 1.483 1.3356 1.3948 1.395 1.0943 1.0944 1.4706 1.4571 1.3948 1.088 1.3948 1.0874 1.3948 1.5125 1.3949 1.0866 1.0934 1.0943 1.0925 1.0935 1.0945 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 13 16 7 7 8 6 6 10 1 1 1 6 6 19 6 6 11 7 7 13 1 1 3 7 7 15 2 2 10 5 5 9 12 12 16 4 4 13 14 14 14 24 24 25 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 18 27 8 9 9 10 12 12 6 19 20 19 20 20 11 14 14 13 21 21 3 9 9 15 22 22 10 16 16 9 17 17 16 23 23 13 15 15 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">109.4106 117.0212 109.0077 120.5922 128.7849 110.6132 120.01 119.996 119.9941 104.1937 108.7374 108.9422 112.3767 112.5303 109.8148 106.6957 128.2286 125.0612 120.0087 120.4356 119.5557 125.4468 109.0462 125.5069 120.0004 120.8375 119.1621 119.4602 120.5451 119.9947 121.0163 120.5899 118.3927 119.9977 119.239 120.7633 120.5526 119.443 120.0044 110.7819 109.0205 109.7505 107.4571 110.5403 109.2366 108.2593 110.6361 110.4919 108.6516 108.6534 110.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">11 11 11 8 8 18 18 13 13 13 27 27 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 7 7 21 21 7 7 22 22 2 2 10 10 5 5 5 9 9 9 12 12 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">8 8 8 11 11 13 13 18 18 18 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 19 20 3 9 10 16 28 29 30 13 15 10 12 10 12 1 19 20 1 19 20 11 14 11 14 13 21 13 21 15 22 15 22 1 3 1 3 5 17 5 17 2 16 2 16 16 23 16 23 4 15 4 15 24 25 26 24 25 26 4 13 4 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">1.6634 121.6933 -118.646 179.1778 -0.7474 -89.9953 89.993 -179.564 -60.6098 61.5639 -179.9491 0.0751 88.7392 -91.2447 -90.0172 89.999 178.9387 61.393 -63.1941 -2.097 -119.6427 115.7702 -179.4734 1.8699 1.6703 -176.9863 -179.9892 0.0625 -0.0054 -179.9537 179.9836 -0.0064 -0.0002 -179.9903 -0.6013 179.4736 178.1095 -1.8156 -29.6093 149.9992 151.9628 -28.4287 179.9961 0.0077 -0.0551 179.9565 0.0035 179.989 179.9937 -0.0208 0.0316 -179.9927 -179.9802 -0.0045 143.2926 25.2438 -94.3636 -36.3176 -154.3664 86.0262 179.9749 -0.0011 -0.0104 -179.9864</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">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|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">156</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7838 LenP2D= 25940.</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= 204 RedAO= T EigKep= 4.78D-04 NBF= 204</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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 18 out of a maximum of 156</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="84">0.00206 0.00408 0.00915 0.01109 0.01357 0.01582 0.01822 0.01848 0.01927 0.02108 0.02132 0.02147 0.02162 0.02170 0.02178 0.02307 0.02375 0.02603 0.02927 0.03361 0.04916 0.06104 0.06946 0.07096 0.07552 0.10156 0.10811 0.10977 0.11531 0.15336 0.15586 0.15930 0.16001 0.16031 0.16061 0.16098 0.16108 0.16418 0.16513 0.21706 0.22477 0.23384 0.23619 0.24369 0.24563 0.24808 0.24939 0.25007 0.25496 0.26629 0.28402 0.30863 0.32557 0.33290 0.34033 0.34175 0.34284 0.34338 0.34391 0.34437 0.34468 0.34632 0.35046 0.35130 0.35225 0.36724 0.37477 0.37825 0.38880 0.40173 0.42439 0.44139 0.44870 0.46424 0.46891 0.48163 0.49601 0.52679 0.52833 0.54052 0.55568 0.84759 0.90100 0.96086</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.66401849D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108465 0.00000072</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000062 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="146">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="146">2.77250 2.69569 2.64598 2.79734 2.35128 2.64632 1.87095 2.40110 2.77104 2.88951 2.63970 2.70356 2.69912 2.08817 2.08838 2.83636 2.82715 2.65632 2.06755 2.65213 2.06570 2.70088 2.87047 2.67341 2.07550 2.08962 2.07939 2.08688 2.07897 2.08033 2.09138 1.89127 2.07547 1.93288 2.06139 2.34904 1.87239 2.06977 2.16115 2.05183 1.86541 1.88961 1.87915 1.95385 1.96726 1.90517 1.90673 2.28653 2.08920 2.14034 2.12951 2.01303 2.10596 1.88822 2.28876 2.09830 2.07722 2.10761 2.02869 2.18138 2.07001 2.13290 2.09128 2.05895 2.12061 2.08078 2.08174 2.06481 2.13392 2.08438 1.93887 1.89771 1.93004 1.92226 1.84455 1.93042 1.82319 1.94030 1.92612 1.93391 1.91786 1.92055 0.03516 2.14285 -2.08270 3.14099 -0.02169 -2.41040 0.81741 3.05337 -1.14322 0.99287 3.09003 -0.03887 0.22537 -2.88381 -2.88279 0.29122 3.13046 1.06422 -1.09166 -0.03607 -2.10231 2.02500 3.13381 0.03408 0.02311 -3.07662 3.14047 0.02686 -0.03150 3.13808 3.13778 0.00725 0.02829 -3.10224 -0.00159 3.11593 3.10364 -0.06203 -0.49777 2.63183 2.68933 -0.46426 -3.05985 0.00129 0.05549 3.11663 0.00461 3.13609 3.13495 -0.01676 -0.04347 3.08581 -3.09696 0.03231 2.19458 0.07648 -2.04618 -0.93531 -3.05341 1.10712 3.09305 -0.03571 -0.03841 3.11601</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="146">0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="146">-0.00009 0.00001 -0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00006 -0.00001 0.00005 0.00005 -0.00001 0.00004 0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00000 0.00005 -0.00002 -0.00005 0.00000 -0.00003 0.00010 -0.00006 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00010 0.00009 0.00001 0.00004 -0.00005 -0.00004 0.00005 0.00000 0.00010 -0.00007 -0.00003 0.00011 -0.00003 -0.00007 0.00000 0.00000 0.00005 0.00002 0.00001 -0.00007 -0.00035 -0.00036 -0.00034 0.00013 0.00034 -0.00015 -0.00018 -0.00049 -0.00047 -0.00053 -0.00004 -0.00010 -0.00045 -0.00065 -0.00051 -0.00071 0.00018 0.00017 0.00023 0.00023 0.00022 0.00028 0.00003 -0.00008 -0.00002 -0.00014 -0.00017 -0.00025 0.00001 -0.00006 0.00020 0.00018 0.00001 -0.00002 -0.00020 0.00005 -0.00010 0.00015 0.00057 0.00061 0.00045 0.00049 -0.00007 -0.00005 0.00000 0.00002 0.00002 -0.00013 0.00004 -0.00010 0.00004 0.00010 0.00001 0.00007 0.00085 0.00070 0.00086 0.00081 0.00065 0.00081 0.00001 -0.00006 0.00015 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="146">-0.00001 0.00006 0.00001 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00007 0.00002 0.00000 0.00005 0.00014 -0.00019 -0.00002 -0.00001 0.00003 0.00006 -0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00000 0.00004 0.00006 -0.00010 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00016 0.00000 -0.00013 0.00014 -0.00005 -0.00012 0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00004 -0.00002 -0.00009 -0.00007 0.00024 0.00001 -0.00015 -0.00004 -0.00022 -0.00021 -0.00023 -0.00024 -0.00018 -0.00010 -0.00017 -0.00012 -0.00019 0.00000 0.00002 0.00006 0.00002 0.00004 0.00008 0.00001 0.00006 -0.00001 0.00004 -0.00006 -0.00014 0.00001 -0.00008 0.00012 0.00028 0.00005 0.00021 0.00000 -0.00026 -0.00004 -0.00030 0.00017 0.00022 0.00023 0.00028 0.00004 -0.00007 0.00011 0.00001 -0.00005 0.00000 -0.00021 -0.00017 0.00002 -0.00004 0.00013 0.00007 0.00128 0.00101 0.00124 0.00123 0.00096 0.00119 -0.00007 -0.00001 -0.00012 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="146">-0.00011 0.00006 -0.00001 -0.00010 0.00000 0.00000 0.00001 0.00005 0.00002 0.00006 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00000 0.00005 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00007 -0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00005 0.00001 0.00008 -0.00009 -0.00003 0.00000 0.00002 0.00024 -0.00025 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00006 0.00000 0.00005 -0.00004 -0.00001 -0.00001 0.00006 -0.00006 -0.00007 0.00007 0.00000 0.00026 -0.00007 -0.00017 0.00025 -0.00008 -0.00019 0.00002 0.00001 0.00008 0.00001 0.00000 -0.00011 -0.00037 -0.00045 -0.00040 0.00037 0.00035 -0.00030 -0.00022 -0.00071 -0.00069 -0.00076 -0.00028 -0.00028 -0.00054 -0.00081 -0.00063 -0.00090 0.00019 0.00020 0.00030 0.00025 0.00026 0.00036 0.00004 -0.00002 -0.00004 -0.00009 -0.00023 -0.00039 0.00002 -0.00014 0.00033 0.00046 0.00006 0.00019 -0.00020 -0.00021 -0.00013 -0.00015 0.00074 0.00084 0.00067 0.00077 -0.00003 -0.00012 0.00011 0.00003 -0.00003 -0.00013 -0.00017 -0.00026 0.00005 0.00006 0.00014 0.00014 0.00214 0.00171 0.00210 0.00204 0.00162 0.00201 -0.00007 -0.00007 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="146">2.77239 2.69576 2.64596 2.79724 2.35128 2.64632 1.87096 2.40115 2.77106 2.88957 2.63972 2.70354 2.69915 2.08819 2.08838 2.83639 2.82713 2.65630 2.06754 2.65212 2.06571 2.70089 2.87047 2.67343 2.07551 2.08956 2.07939 2.08694 2.07897 2.08035 2.09140 1.89128 2.07545 1.93291 2.06145 2.34902 1.87235 2.06980 2.16114 2.05183 1.86546 1.88963 1.87924 1.95376 1.96723 1.90517 1.90675 2.28677 2.08895 2.14034 2.12949 2.01305 2.10597 1.88820 2.28877 2.09830 2.07723 2.10760 2.02875 2.18131 2.07000 2.13294 2.09124 2.05894 2.12061 2.08085 2.08169 2.06474 2.13399 2.08438 1.93913 1.89764 1.92987 1.92251 1.84448 1.93023 1.82321 1.94031 1.92620 1.93391 1.91785 1.92044 0.03478 2.14240 -2.08310 3.14135 -0.02133 -2.41071 0.81720 3.05266 -1.14391 0.99211 3.08975 -0.03915 0.22482 -2.88463 -2.88341 0.29032 3.13065 1.06442 -1.09136 -0.03582 -2.10205 2.02536 3.13385 0.03407 0.02307 -3.07672 3.14023 0.02646 -0.03148 3.13794 3.13811 0.00771 0.02835 -3.10204 -0.00178 3.11571 3.10350 -0.06218 -0.49703 2.63266 2.69000 -0.46349 -3.05988 0.00117 0.05560 3.11666 0.00458 3.13596 3.13478 -0.01703 -0.04341 3.08586 -3.09682 0.03245 2.19672 0.07819 -2.04408 -0.93327 -3.05179 1.10912 3.09299 -0.03578 -0.03838 3.11604</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">0.000040 0.000009 0.006288 0.001085</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">-6.519117e-08</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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 12 12 13 14 15 15 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">8 11 13 18 11 16 27 14 7 8 9 10 12 19 20 11 14 13 21 15 22 16 17 16 23 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4671 1.4265 1.4002 1.4803 1.2442 1.4004 0.9901 1.2706 1.4664 1.5291 1.3969 1.4307 1.4283 1.105 1.1051 1.5009 1.4961 1.4057 1.0941 1.4034 1.0931 1.4292 1.519 1.4147 1.0983 1.1058 1.1004 1.1043 1.1001 1.1009 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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 =    0.0|-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 13 16 7 7 8 6 6 10 1 1 1 6 6 19 6 6 11 7 7 13 1 1 3 7 7 15 2 2 10 5 5 9 12 12 16 4 4 13 14 14 14 24 24 25 2 2 2 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">11 18 27 8 9 9 10 12 12 6 19 20 19 20 20 11 14 14 13 21 21 3 9 9 15 22 22 10 16 16 9 17 17 16 23 23 13 15 15 24 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">108.3615 118.9155 110.746 118.1087 134.5902 107.2801 118.5894 123.8247 117.5612 106.8801 108.2669 107.6676 111.9474 112.7157 109.1583 109.2476 131.0087 119.7025 122.6324 122.0117 115.3382 120.6626 108.1871 131.1365 120.2237 119.0158 120.7574 116.2354 124.9837 118.6026 122.206 119.8215 117.969 121.5023 119.2201 119.2751 118.3051 122.2648 119.4261 111.0892 108.7305 110.583 110.1372 105.6851 110.6048 104.461 111.1708 110.3583 110.8048 109.8851 110.0395</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 11 11 8 8 18 18 13 13 13 27 27 8 8 9 9 7 7 7 9 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 7 7 21 21 7 7 22 22 2 2 10 10 5 5 5 9 9 9 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">8 8 8 11 11 13 13 18 18 18 16 16 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 19 20 3 9 10 16 28 29 30 13 15 10 12 10 12 1 19 20 1 19 20 11 14 11 14 13 21 13 21 15 22 15 22 1 3 1 3 5 17 5 17 2 16 2 16 16 23 16 23 4 15 4 15 24 25 26 24 25 26 4 13 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">2.0143 122.7762 -119.3297 179.9654 -1.2426 -138.106 46.8343 174.9452 -65.5015 56.8874 177.0457 -2.2271 12.9126 -165.2304 -165.1715 16.6855 179.3623 60.9752 -62.5475 -2.0664 -120.4535 116.0238 179.5542 1.9528 1.3239 -176.2775 179.9354 1.5388 -1.8047 179.7986 179.7818 0.4156 1.6212 -177.745 -0.091 178.5294 177.8254 -3.5543 -28.5201 150.7926 154.0872 -26.6002 -175.3165 0.0739 3.1793 178.5697 0.2644 179.6845 179.6194 -0.9605 -2.4904 176.8037 -177.4427 1.8513 125.7401 4.3822 -117.2372 -53.5895 -174.9475 63.4331 177.219 -2.046 -2.2008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-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 =    0.0|-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 =    0.0|-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</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="2.9329"
                                 y3="-1.9954"
                                 z3="-0.3035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.3565"
                                 y3="-0.0869"
                                 z3="1.6296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.4408"
                                 y3="-0.3524"
                                 z3="0.2435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.3477"
                                 y3="0.7395"
                                 z3="-0.8323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.2445"
                                 y3="2.3153"
                                 z3="-0.1209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.0717"
                                 y3="-0.6455"
                                 z3="-0.2949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3441"
                                 y3="-0.2844"
                                 z3="-0.4318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.5155"
                                 y3="-2.0469"
                                 z3="-0.4907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.1075" y3="0.1358" z3="0.0222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1923"
                                 y3="-0.3559"
                                 z3="0.6732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.3025"
                                 y3="-0.7212"
                                 z3="0.0098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8418"
                                 y3="0.1301"
                                 z3="-1.6673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.5380"
                                 y3="-0.0129"
                                 z3="0.5430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.0984"
                                 y3="1.5546"
                                 z3="0.3538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1875"
                                 y3="0.4730"
                                 z3="-1.7976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.0356"
                                 y3="0.4015"
                                 z3="-0.6924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.1541"
                                 y3="2.0784"
                                 z3="1.3018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0245"
                                 y3="-1.3268"
                                 z3="1.8544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.3074"
                                 y3="-2.4125"
                                 z3="-1.5009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.0843"
                                 y3="-2.7303"
                                 z3="0.2473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.8116"
                                 y3="-0.6775"
                                 z3="1.6403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.1929"
                                 y3="0.1907"
                                 z3="-2.5377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5620"
                                 y3="0.7944"
                                 z3="-2.7657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.3757"
                                 y3="1.3432"
                                 z3="2.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7741"
                                 y3="2.9769"
                                 z3="1.7975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.0589"
                                 y3="2.3305"
                                 z3="0.7439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.5111"
                                 y3="0.9999"
                                 z3="-1.7551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.6433"
                                 y3="-1.2251"
                                 z3="2.7502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.6723"
                                 y3="-1.5750"
                                 z3="1.0078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.2982"
                                 y3="-2.1289"
                                 z3="2.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13609999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8058998 0.2295880 0.2180539</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="204">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|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|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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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </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>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="-1.020646"
                                 y3="-1.82461"
                                 z3="1.300842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.076233"
                                 y3="1.571944"
                                 z3="-1.282761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.524097"
                                 y3="2.031858"
                                 z3="-1.483331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.901579"
                                 y3="2.279871"
                                 z3="1.067204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.820892"
                                 y3="3.325907"
                                 z3="-0.406104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.715944"
                                 y3="1.749677"
                                 z3="-0.401902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.682129"
                                 y3="1.466987"
                                 z3="-0.782038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.171201"
                                 y3="-2.773326"
                                 z3="1.469424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.467948"
                                 y3="-1.267875"
                                 z3="0.506044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.530927"
                                 y3="-2.637108"
                                 z3="-0.214283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13609999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.457007 0.000000 2.322366 8.319284 0.000000 7.922960 2.897774 9.261773 0.000000 4.777808 6.982413 4.282462 6.524112 0.000000 2.406936 4.866767 3.579987 5.725479 3.134102 0.000000 3.778430 3.723381 5.016625 4.261195 3.400544 1.466372 0.000000 1.467142 5.000640 3.525847 6.535925 4.556275 1.529062 2.569252 0.000000 2.371556 6.219526 2.501617 6.812862 2.424641 1.396868 2.641489 2.357578 0.000000 4.323565 2.382550 6.004177 3.706092 4.820582 2.490950 1.430661 2.887759 3.845888 0.000000 1.426500 7.079606 1.244243 8.078576 3.726352 2.363548 3.819784 2.346481 1.500938 4.763830 0.000000 4.950973 4.246408 5.756180 3.748231 2.892845 2.553838 1.428315 3.900434 3.263028 2.444964 4.678192 0.000000 5.727284 1.400191 7.363623 2.429371 5.631958 3.802865 2.488284 4.284460 5.097822 1.405662 6.129578 2.850988 0.000000 3.777244 7.086897 3.082904 7.125738 1.270607 2.632868 3.409237 3.836711 1.496064 4.782965 2.591582 3.427446 5.834013 0.000000 6.202722 3.771597 7.149691 2.465281 4.077171 3.823306 2.455170 5.009392 4.654103 2.797513 6.048808 1.403449 2.455796 4.763881 0.000000 6.548018 2.509591 7.865457 1.400370 5.317971 4.326809 2.861804 5.185652 5.426318 2.437664 6.679970 2.458865 1.429246 5.819860 1.414709 0.000000 4.387354 8.403666 2.923620 8.491785 2.416892 3.891723 4.811082 4.833689 2.584008 6.118474 3.014463 4.870593 7.202443 1.518985 6.159482 7.212741 0.000000 7.677399 1.480288 9.573897 2.910707 8.048187 6.092133 4.887964 6.215308 7.451295 3.632347 8.329890 5.198496 2.481160 8.279975 4.461139 3.096881 9.664471 0.000000 2.095202 4.865990 4.202718 6.506112 5.129083 2.195927 2.892991 1.105011 3.125819 2.968271 3.097222 4.174332 4.250933 4.562681 5.152751 5.210601 5.668424 5.895247 0.000000 2.087572 4.634502 4.174071 6.504861 5.248797 2.205536 2.915712 1.105122 3.103514 2.824049 3.067491 4.323588 4.151687 4.512854 5.276377 5.227921 5.402534 5.940762 1.801075 0.000000 3.962502 2.507894 5.929274 4.545831 5.529666 2.736260 2.214347 2.521365 4.103735 1.094098 4.701719 3.456933 2.118793 5.268524 3.890271 3.402533 6.495677 3.793775 2.531913 2.165467 0.000000 5.058786 5.339113 5.415363 4.637584 1.933922 2.787174 2.179367 4.274664 3.010889 3.436902 4.488951 1.093121 3.943925 2.743910 2.175710 3.450022 4.157987 6.269389 4.625502 4.852718 4.370755 0.000000 7.108594 4.674334 7.832326 2.709113 4.281694 4.712936 3.446162 5.996406 5.353536 3.895795 6.807821 2.163537 3.448993 5.190067 1.098310 2.174236 6.517020 5.175224 6.146604 6.319329 4.988420 2.498757 0.000000 4.311809 8.359619 2.968562 8.664135 3.178730 4.023503 4.978738 4.799401 2.837007 6.148906 3.067907 5.217085 7.259208 2.176883 6.473053 7.392008 1.105779 9.705404 5.764750 5.161159 6.413240 4.674023 6.917807 0.000000 5.459736 8.987691 3.972253 8.746175 2.506270 4.715638 5.423874 5.807312 3.492905 6.774325 4.090846 5.210566 7.729727 2.142796 6.384730 7.550324 1.100365 10.206163 6.613552 6.370662 7.272000 4.362625 6.564592 1.808684 0.000000 4.265752 9.041807 2.348910 9.286244 3.126372 4.293469 5.403231 4.996896 2.898108 6.692689 2.843893 5.586130 7.865989 2.169408 6.932321 7.965840 1.104331 10.283357 5.747761 5.663054 6.970174 4.875702 7.325798 1.761411 1.812632 0.000000 8.470890 3.876656 9.617700 0.990062 6.492065 6.171383 4.715600 7.141966 7.127004 4.415254 8.479846 3.916682 3.265991 7.242766 2.521172 1.980782 8.579241 3.855385 7.154420 7.195086 5.345976 4.634222 2.338374 8.818193 8.711962 9.410005 0.000000 8.155440 2.053027 10.170020 3.888895 8.958050 6.791250 5.695811 6.720565 8.172672 4.340557 8.933399 6.154812 3.339606 9.093552 5.489480 4.113950 10.432174 1.100142 6.386985 6.307450 4.260938 7.239792 6.230226 10.392878 11.026150 11.032455 4.825819 0.000000 8.413581 2.140142 10.170733 2.275553 8.206419 6.615322 5.284200 6.947105 7.915821 4.179259 8.930770 5.317396 2.835485 8.578669 4.330747 2.948864 9.965305 1.100862 6.704556 6.711696 4.551940 6.350983 4.848929 10.034412 10.402759 10.660284 3.123481 1.811779 0.000000 7.554698 2.134462 9.464580 3.283923 8.004057 6.041361 4.896434 6.117966 7.395115 3.740177 8.232198 5.199973 2.766358 8.260438 4.539610 3.329369 9.701823 1.106712 5.624250 6.002965 3.908687 6.221098 5.238043 9.845103 10.263880 10.236392 4.145938 1.806482 1.808778 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8730139 0.2163681 0.1766841</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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 8778 NPrTT= 45564 LenC2= 7694 LenP2D= 25332.</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= 204 RedAO= T EigKep= 3.75D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 197 197 198 198 198 MxSgAt= 30 MxSgA2= 30.</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">-877.207724952140</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.262000683745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054275731605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.270172436215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008171752470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.065217000884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.204955435332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.543627612345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.478410611461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.548542094967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004914482622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.552817377094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004275282128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553803417856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000986040762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553868376587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064958730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553905478499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037101912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553907774210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002295711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950552555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042778345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950644962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950819365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950876912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950903280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950905174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950905187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.553950905225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-877.553950905</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.749989917060e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.627296972686e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.587463335808e+03</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=223078279.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146314 IEndB=      146314 NGot=  4160749568 MDV=  3941978750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978750 LenY=  3941936693</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=  20910 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">-1.70073687e+00 -1.22069717e+00 -7.46713866e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 8 6 6 6 6 6 6 6 6 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">0.021318648 -0.038725404 -0.005332135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009737980 0.023805304 0.027069665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045888594 0.001403172 0.005229786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027591821 0.000633213 0.016142873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028735991 0.022195369 -0.016245861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041109362 0.000129989 -0.006772965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011384179 -0.001804426 0.001288496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007990286 -0.007129524 -0.004145628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011520357 -0.004739274 -0.000204371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001686344 -0.003376779 0.003906494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004223294 0.028792585 0.009239376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307400 0.001450600 -0.013558805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008035144 -0.005964293 0.000032747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021164860 0.006255746 0.014611703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011167958 -0.001180787 -0.006109661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008183470 0.002284711 -0.013526418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007292135 -0.001170606 0.007243685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009752776 -0.012208247 0.002287807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003546177 -0.004096882 -0.005944722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004721116 -0.005717395 0.003297571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000585769 -0.000260961 0.005464822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004354502 0.001069491 -0.002740414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761109 0.002858667 -0.006334774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008131388 -0.004812194 0.001915830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002375765 0.006636451 -0.001236725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008319626 -0.001470727 -0.001068215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007381942 0.005438467 -0.012750229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001866873 0.003100855 0.004168273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005288063 -0.004221788 -0.006441277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005112789 -0.009175334 0.000513072</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045888594</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012445472</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">-877.591874579856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881132517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006552661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881026928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881174393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881183321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881187571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881187688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881187736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591881187727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-877.591881188</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">8.735717572492e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.558496312258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.553981083708e+03</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=223078279.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146314 IEndB=      146314 NGot=  4160749568 MDV=  3941978750</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978750 LenY=  3941936693</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=  20910 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="204">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                     <array dataType="xsd:string" dictRef="x:label" size="204">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 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 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="204">-18.827952 -18.810879 -18.799352 -18.762906 -18.762441 -10.033062 -10.004476 -10.000844 -9.986716 -9.980284 -9.970169 -9.950794 -9.945799 -9.945084 -9.933256 -9.931731 -9.920957 -9.891853 -1.013620 -1.007923 -0.971402 -0.956635 -0.947235 -0.808759 -0.769422 -0.715092 -0.707835 -0.681028 -0.665816 -0.641568 -0.608748 -0.580273 -0.557189 -0.536428 -0.519847 -0.497343 -0.469893 -0.458195 -0.456746 -0.447009 -0.426187 -0.419497 -0.409486 -0.405064 -0.397908 -0.395035 -0.388671 -0.376132 -0.374104 -0.368149 -0.365648 -0.348708 -0.343513 -0.337882 -0.327563 -0.319303 -0.315727 -0.305598 -0.275687 -0.266274 -0.254356 -0.233355 -0.232077 -0.211243 -0.208451 -0.123815 -0.067489 -0.056842 -0.033271 0.000541 0.032044 0.033823 0.045083 0.070088 0.082239 0.090577 0.105377 0.107218 0.117317 0.132788 0.135351 0.143236 0.149322 0.159890 0.164478 0.167053 0.173216 0.178610 0.181450 0.190056 0.191266 0.211264 0.216872 0.219600 0.223518 0.234321 0.239811 0.248809 0.252436 0.257906 0.263738 0.268974 0.278887 0.282933 0.292612 0.303690 0.308064 0.311844 0.320589 0.327350 0.332693 0.337858 0.355434 0.368001 0.370198 0.374197 0.387889 0.390428 0.395868 0.412544 0.415028 0.417783 0.425172 0.439848 0.452099 0.456402 0.465169 0.479756 0.500911 0.504925 0.524057 0.527014 0.540079 0.554684 0.565605 0.592797 0.602523 0.632739 0.649363 0.672745 0.685177 0.691921 0.722121 0.746419 0.749231 0.778271 0.788980 0.802161 0.805961 0.811730 0.824819 0.848927 0.857342 0.864564 0.877087 0.890262 0.908495 0.932110 0.945342 0.957841 0.977983 0.988648 0.999372 1.035619 1.040622 1.044191 1.065572 1.089222 1.095031 1.106008 1.115583 1.123324 1.136309 1.176908 1.197325 1.217071 1.251253 1.271934 1.315608 1.369997 1.436908 1.644025 1.702428 1.725325 1.744628 1.764910 22.251041 22.432762 22.494201 22.507989 22.532221 22.543659 22.562661 22.587970 22.621381 22.654336 22.701232 22.741954 22.775225 41.487069 41.498280 41.542345 41.549825 41.558127</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="204">29.116667 29.115628 29.117151 29.116737 29.116673 15.955812 15.956928 15.955892 15.955603 15.956241 15.954189 15.958508 15.954168 15.952794 15.953927 15.952821 15.953239 15.954290 2.435883 2.555724 2.576386 2.624755 2.720901 1.584852 1.743710 1.685908 1.697251 1.774731 1.558427 1.671134 1.626286 1.593786 1.661209 1.818744 1.507734 1.817976 1.744976 1.458552 1.168464 1.605305 1.478413 1.239392 1.350807 1.477589 1.304881 1.385412 1.591942 1.490769 1.904754 1.840740 1.805195 1.386473 1.982388 1.488974 1.795252 1.642044 2.059171 1.728478 1.844684 1.835558 2.194913 2.426062 1.625448 2.244598 2.031980 1.734926 2.118965 1.508978 1.907935 1.611663 2.024302 2.005923 2.095409 1.494234 1.609850 1.844250 1.199442 1.255115 1.384410 1.754030 2.168076 1.696050 1.565424 1.647549 1.599450 1.459581 1.263498 1.817671 1.184560 1.716787 1.763758 1.513754 1.380117 1.263902 1.433107 1.139074 1.718740 1.562102 1.702944 1.523072 1.345025 1.728804 1.807622 2.114759 1.460998 1.630686 1.956807 1.659837 1.831293 1.762108 1.631906 1.818952 2.131192 2.192430 1.434387 1.991498 2.277329 1.592595 2.382749 2.387168 1.882725 1.892002 1.804989 1.613910 2.113036 1.664411 2.280032 1.988158 2.183126 2.619619 2.263365 2.565934 1.957740 2.744534 2.358265 2.269514 2.850818 2.090137 2.738796 2.563570 2.824009 2.555977 2.507996 2.462110 2.590483 2.552335 2.658679 2.274250 2.663184 2.553675 2.939482 2.511450 2.652509 2.657960 2.925476 3.021476 2.986102 2.796356 2.693456 2.737298 2.651808 2.789767 2.789499 2.854512 2.882764 2.905154 2.875207 2.956230 2.749985 2.640203 2.733189 2.760761 2.915530 2.949504 2.758426 3.162586 2.774470 2.700940 2.802052 2.882852 3.159465 5.068382 5.061506 5.242115 5.319563 5.137373 57.412402 57.410201 57.400269 57.391477 57.406144 57.406467 57.400314 57.400269 57.383018 57.400488 57.400277 57.398916 57.381388 105.845917 105.848119 105.841845 105.843069 105.840415</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.735717572492D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3583.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T10:19:59.000+02:00</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O C C C C C C C C 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="30">-0.178444 -0.268070 -0.205731 -0.393151 -0.184396 0.149893 0.442987 -0.439818 -0.078975 -0.547211 0.176309 -0.402261 0.275451 0.108541 -0.391994 0.164425 -0.744192 -0.531638 0.261793 0.259576 0.265863 0.245140 0.226611 0.237452 0.246913 0.266299 0.360030 0.239480 0.230123 0.208996</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="204">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="204">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="204">1.13247 0.85918 0.96066 0.88938 1.00581 1.13765 1.25475 0.19756 0.33227 0.44157 1.13232 0.85942 0.94190 0.90642 1.06795 1.20646 1.15580 0.23414 0.38163 0.40194 1.13253 0.85914 0.97760 0.85655 1.05661 1.25874 1.06183 0.20430 0.42764 0.38034 1.13230 0.85945 0.94746 0.90038 1.06151 1.14731 1.24846 0.32111 0.35651 0.45916 1.13253 0.85916 0.97209 0.88458 1.14325 1.23378 0.99230 0.33699 0.39028 0.31310 1.17448 0.81370 0.76184 0.46709 0.93936 0.86355 0.74334 -0.15140 -0.00953 0.17578 1.17431 0.81387 0.74742 0.46811 0.88843 0.88278 0.84873 -0.14087 -0.10724 -0.00330 1.17434 0.81408 0.74228 0.67624 0.71069 0.93410 0.97258 0.07193 0.13069 0.20655 1.17431 0.81386 0.74088 0.53957 0.88796 0.88811 0.83814 -0.05500 0.03392 0.23722 1.17434 0.81390 0.74702 0.60338 0.90866 0.88088 0.83557 0.11702 0.19901 0.22800 1.17463 0.81382 0.79928 0.28061 0.89665 0.79781 0.75286 0.06159 0.13237 0.16098 1.17440 0.81390 0.75675 0.58295 0.94156 0.85487 0.81089 0.11037 0.16487 0.17340 1.17438 0.81393 0.76470 0.34049 0.89344 0.83812 0.81957 -0.03293 0.06757 0.11602 1.17466 0.81378 0.79175 0.36494 0.85070 0.86271 0.73282 0.03225 0.10508 0.10346 1.17432 0.81408 0.74325 0.55637 0.92089 0.87630 0.84195 0.08499 0.17564 0.20967 1.17444 0.81390 0.77278 0.34072 0.76694 0.89341 0.86994 -0.00590 0.06162 0.12402 1.17419 0.81427 0.72746 0.71862 0.89318 0.92692 0.92263 0.16104 0.20703 0.21527 1.17437 0.81432 0.74953 0.69084 0.76106 0.93765 0.92851 0.10153 0.17538 0.18406 0.50717 0.23545 0.50879 0.24318 0.51339 0.23447 0.49893 0.17119 0.51164 0.26133 0.50316 0.25671 0.50648 0.25011 0.49686 0.22082 0.47940 0.14942 0.51364 0.25062 0.50949 0.22643 0.51250 0.27272</matrix>
                     </module>
                  </module>
               </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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O C C C C C C C C 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="30">-0.211303 -0.287966 -0.215266 -0.433633 -0.258060 0.221799 0.427757 -0.433484 -0.098969 -0.507779 0.129417 -0.383947 0.204709 0.167840 -0.397458 0.188118 -0.760607 -0.517255 0.257383 0.248030 0.252138 0.329883 0.227032 0.240133 0.243404 0.282314 0.371173 0.235734 0.264074 0.214788</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">-2.77197521e+00 1.41172077e-01 -2.93525951e-01</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">-7.0457 0.3588 -0.7461</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.0941</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.9026 -99.5274 -106.8020</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1518 7.3106 1.0216</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8253 5.5500 -1.7247 5.1518 7.3106 1.0216</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-215.3528 14.4108 -33.1608 -43.7911 64.8810 -55.8173 -0.0054 7.0287 -9.5946 26.1798</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5777.3213 -1329.5667 -421.9655 -90.3066 61.4549 -288.9281 265.3740 82.8252 260.6533 -1017.4363 -1021.0192 -296.8096 52.7468 37.3847 -132.1146</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">-877.5918812</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.7E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.582E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8440193,4.1262833,-1.282264,3.8302634,5.4352489,0.7595502</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H12O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.7719752 0.1411721 -0.293526</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="2.91425713"
                        y3="-1.91133667"
                        z3="0.84210063">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000009281 -0.000011827 0.000004117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000032942 -0.000013653 0.000002938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002344 0.000008147 -0.000007980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017306 -0.000009767 0.000006166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008147 -0.000014731 0.000002465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000040348 0.000009856 0.000024349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000032589 0.000006344 -0.000027065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006990 -0.000010957 -0.000003650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000053384 -0.000032931 0.000007379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005202 0.000003270 0.000012414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000015996 0.000020928 0.000000634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021535 -0.000008774 0.000019927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013448 0.000002368 -0.000016554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000019086 0.000039615 -0.000027730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002648 0.000000494 -0.000004890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000017513 -0.000001752 -0.000004866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000037774 0.000008305 0.000045678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000036097 0.000013557 0.000017187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000005621 0.000001063 0.000001594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002058 0.000008317 0.000000253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002893 0.000000747 -0.000007536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006782 -0.000001168 -0.000006595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005166 -0.000000382 0.000002519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000011924 -0.000010099 -0.000009536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004937 -0.000003967 -0.000007179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007678 -0.000003421 -0.000014850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001008 0.000002578 0.000001498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001074 -0.000002490 -0.000001457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004290 0.000001810 -0.000004137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000003053 -0.000001480 -0.000005092</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.51521667"
                        y3="-1.56797507"
                        z3="1.32883523"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.67094249"
                        y3="-0.48677217"
                        z3="0.31478971"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.50340146"
                        y3="0.6464132"
                        z3="-0.25769252"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.74847631"
                        y3="2.21251556"
                        z3="-1.27030286"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.09250152"
                        y3="-0.47046863"
                        z3="0.21087573"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.32627022"
                        y3="-0.14098432"
                        z3="0.04124817"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44970878"
                        y3="-1.8370745"
                        z3="0.7963853"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.29115837"
                        y3="0.21021703"
                        z3="-0.01524044"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.30269005"
                        y3="-0.97158351"
                        z3="0.67646544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.44193337"
                        y3="-0.67248618"
                        z3="0.3712404"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.80050472"
                        y3="0.94474681"
                        z3="-0.75648235"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.68406263"
                        y3="-0.73341833"
                        z3="0.57171367"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55397516"
                        y3="1.60039796"
                        z3="-0.50158514"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.17783304"
                        y3="1.18929584"
                        z3="-0.86975644"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.12919745"
                        y3="0.38277695"
                        z3="-0.20204765"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.82491217"
                        y3="2.28970466"
                        z3="-0.03587023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.760168"
                        y3="-2.08431781"
                        z3="0.71667497"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.08039484"
                        y3="-2.66589867"
                        z3="0.16574589"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.07475148"
                        y3="-1.97087714"
                        z3="1.82730699"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02064563"
                        y3="-1.82461036"
                        z3="1.30084232"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.07623341"
                        y3="1.57194386"
                        z3="-1.28276124"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.52409708"
                        y3="2.03185839"
                        z3="-1.48333078"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.90157871"
                        y3="2.27987075"
                        z3="1.06720424"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.82089209"
                        y3="3.32590681"
                        z3="-0.40610406"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.71594406"
                        y3="1.7496771"
                        z3="-0.40190219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.68212922"
                        y3="1.46698673"
                        z3="-0.78203806"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.17120141"
                        y3="-2.77332572"
                        z3="1.46942449"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.46794817"
                        y3="-1.26787475"
                        z3="0.50604407"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.53092732"
                        y3="-2.63710782"
                        z3="-0.21428328"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.13609999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000052646</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-May-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H12O5)]</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="2.91426"
                        y3="-1.91134"
                        z3="0.8421"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.51522"
                        y3="-1.56798"
                        z3="1.32884"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.67094"
                        y3="-0.48677"
                        z3="0.31479"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.5034"
                        y3="0.64641"
                        z3="-0.25769"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.74848"
                        y3="2.21252"
                        z3="-1.2703"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.0925"
                        y3="-0.47047"
                        z3="0.21088"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.32627"
                        y3="-0.14098"
                        z3="0.04125"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.44971"
                        y3="-1.83708"
                        z3="0.79639"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.29116"
                        y3="0.21022"
                        z3="-0.01524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.30269"
                        y3="-0.97158"
                        z3="0.67647"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.44193"
                        y3="-0.67249"
                        z3="0.37124"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.80051"
                        y3="0.94475"
                        z3="-0.75648"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.68406"
                        y3="-0.73342"
                        z3="0.57171"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.55398"
                        y3="1.6004"
                        z3="-0.50159"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.17783"
                        y3="1.1893"
                        z3="-0.86976"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1292"
                        y3="0.38278"
                        z3="-0.20205"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.82491"
                        y3="2.28971"
                        z3="-0.03587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.76017"
                        y3="-2.08432"
                        z3="0.71668"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.08039"
                        y3="-2.6659"
                        z3="0.16575"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.07475"
                        y3="-1.97088"
                        z3="1.82731"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.02065"
                        y3="-1.82461"
                        z3="1.30084"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.07623"
                        y3="1.57194"
                        z3="-1.28276"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5241"
                        y3="2.03186"
                        z3="-1.48333"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.90158"
                        y3="2.27987"
                        z3="1.0672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.82089"
                        y3="3.32591"
                        z3="-0.4061"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.71594"
                        y3="1.74968"
                        z3="-0.4019"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.68213"
                        y3="1.46699"
                        z3="-0.78204"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.1712"
                        y3="-2.77333"
                        z3="1.46942"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.46795"
                        y3="-1.26788"
                        z3="0.50604"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.53093"
                        y3="-2.63711"
                        z3="-0.21428"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C 13 H 12 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.13609999999989</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/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/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-11909.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=000052646-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000052646</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 12 12 12 12 12 12 12 12 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="30">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="30">0 0 0 0 0 0 0 0 0 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="30">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 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">0.000128 0.000043 0.084749 0.031517</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">-9.393769e-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">1253.3516047681</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="2.914257"
                                 y3="-1.911337"
                                 z3="0.842101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.515217"
                                 y3="-1.567975"
                                 z3="1.328835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.670942"
                                 y3="-0.486772"
                                 z3="0.31479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.503401"
                                 y3="0.646413"
                                 z3="-0.257693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.748476"
                                 y3="2.212516"
                                 z3="-1.270303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.092502"
                                 y3="-0.470469"
                                 z3="0.210876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.32627"
                                 y3="-0.140984"
                                 z3="0.041248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.449709"
                                 y3="-1.837075"
                                 z3="0.796385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.291158"
                                 y3="0.210217"
                                 z3="-0.01524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.30269"
                                 y3="-0.971584"
                                 z3="0.676465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.441933"
                                 y3="-0.672486"
                                 z3="0.37124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.800505"
                                 y3="0.944747"
                                 z3="-0.756482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.684063"
                                 y3="-0.733418"
                                 z3="0.571714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.553975"
                                 y3="1.600398"
                                 z3="-0.501585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.177833"
                                 y3="1.189296"
                                 z3="-0.869756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.129197"
                                 y3="0.382777"
                                 z3="-0.202048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.824912"
                                 y3="2.289705"
                                 z3="-0.03587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.760168"
                                 y3="-2.084318"
                                 z3="0.716675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.080395"
                                 y3="-2.665899"
                                 z3="0.165746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.074751"
                                 y3="-1.970877"
                                 z3="1.827307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.020646"
                                 y3="-1.82461"
                                 z3="1.300842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.076233"
                                 y3="1.571944"
                                 z3="-1.282761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.524097"
                                 y3="2.031858"
                                 z3="-1.483331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.901579"
                                 y3="2.279871"
                                 z3="1.067204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.820892"
                                 y3="3.325907"
                                 z3="-0.406104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.715944"
                                 y3="1.749677"
                                 z3="-0.401902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.682129"
                                 y3="1.466987"
                                 z3="-0.782038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.171201"
                                 y3="-2.773326"
                                 z3="1.469424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.467948"
                                 y3="-1.267875"
                                 z3="0.506044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.530927"
                                 y3="-2.637108"
                                 z3="-0.214283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13609999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.457007 0.000000 2.322366 8.319284 0.000000 7.922959 2.897774 9.261772 0.000000 4.777809 6.982413 4.282462 6.524111 0.000000 2.406935 4.866768 3.579986 5.725479 3.134103 0.000000 3.778430 3.723381 5.016625 4.261195 3.400544 1.466372 0.000000 1.467142 5.000641 3.525847 6.535925 4.556276 1.529062 2.569252 0.000000 2.371556 6.219525 2.501617 6.812862 2.424642 1.396867 2.641489 2.357578 0.000000 4.323565 2.382550 6.004176 3.706092 4.820582 2.490950 1.430662 2.887760 3.845888 0.000000 1.426501 7.079606 1.244243 8.078576 3.726352 2.363547 3.819783 2.346481 1.500938 4.763829 0.000000 4.950974 4.246408 5.756180 3.748231 2.892845 2.553839 1.428315 3.900435 3.263028 2.444964 4.678192 0.000000 5.727285 1.400191 7.363623 2.429370 5.631958 3.802866 2.488285 4.284461 5.097822 1.405663 6.129578 2.850988 0.000000 3.777245 7.086898 3.082904 7.125737 1.270608 2.632868 3.409236 3.836711 1.496064 4.782965 2.591581 3.427446 5.834013 0.000000 6.202722 3.771597 7.149690 2.465281 4.077171 3.823307 2.455170 5.009392 4.654103 2.797513 6.048808 1.403448 2.455796 4.763881 0.000000 6.548018 2.509591 7.865456 1.400370 5.317970 4.326809 2.861803 5.185652 5.426318 2.437664 6.679969 2.458864 1.429246 5.819860 1.414709 0.000000 4.387354 8.403666 2.923620 8.491785 2.416893 3.891723 4.811082 4.833689 2.584008 6.118474 3.014463 4.870593 7.202443 1.518985 6.159482 7.212740 0.000000 7.677399 1.480288 9.573897 2.910707 8.048187 6.092133 4.887965 6.215308 7.451294 3.632347 8.329889 5.198496 2.481160 8.279974 4.461140 3.096882 9.664471 0.000000 2.095202 4.865990 4.202718 6.506112 5.129084 2.195927 2.892992 1.105010 3.125819 2.968271 3.097222 4.174333 4.250934 4.562681 5.152751 5.210601 5.668424 5.895247 0.000000 2.087572 4.634502 4.174071 6.504861 5.248797 2.205536 2.915712 1.105123 3.103514 2.824048 3.067491 4.323588 4.151687 4.512854 5.276376 5.227920 5.402534 5.940762 1.801075 0.000000 3.962503 2.507893 5.929273 4.545830 5.529666 2.736260 2.214347 2.521366 4.103735 1.094097 4.701719 3.456932 2.118793 5.268523 3.890271 3.402532 6.495677 3.793774 2.531913 2.165467 0.000000 5.058786 5.339114 5.415363 4.637584 1.933921 2.787175 2.179367 4.274665 3.010889 3.436902 4.488951 1.093122 3.943926 2.743910 2.175710 3.450021 4.157986 6.269389 4.625503 4.852718 4.370755 0.000000 7.108594 4.674334 7.832325 2.709113 4.281693 4.712936 3.446161 5.996406 5.353536 3.895795 6.807821 2.163536 3.448993 5.190067 1.098310 2.174236 6.517020 5.175224 6.146604 6.319329 4.988420 2.498757 0.000000 4.311809 8.359619 2.968562 8.664134 3.178731 4.023504 4.978738 4.799401 2.837007 6.148907 3.067907 5.217085 7.259208 2.176883 6.473053 7.392008 1.105779 9.705405 5.764750 5.161160 6.413240 4.674022 6.917807 0.000000 5.459737 8.987691 3.972253 8.746174 2.506270 4.715639 5.423874 5.807312 3.492905 6.774325 4.090846 5.210566 7.729727 2.142796 6.384730 7.550324 1.100365 10.206163 6.613552 6.370662 7.272000 4.362625 6.564592 1.808684 0.000000 4.265752 9.041807 2.348910 9.286243 3.126373 4.293469 5.403231 4.996896 2.898108 6.692689 2.843893 5.586130 7.865990 2.169408 6.932321 7.965839 1.104331 10.283357 5.747761 5.663054 6.970174 4.875701 7.325797 1.761411 1.812633 0.000000 8.470890 3.876656 9.617699 0.990062 6.492064 6.171384 4.715599 7.141966 7.127004 4.415254 8.479845 3.916681 3.265991 7.242766 2.521171 1.980782 8.579241 3.855386 7.154420 7.195086 5.345976 4.634222 2.338374 8.818193 8.711962 9.410005 0.000000 8.155439 2.053027 10.170019 3.888895 8.958050 6.791249 5.695811 6.720565 8.172671 4.340557 8.933399 6.154812 3.339605 9.093552 5.489480 4.113950 10.432173 1.100141 6.386984 6.307450 4.260938 7.239792 6.230226 10.392878 11.026150 11.032455 4.825819 0.000000 8.413581 2.140141 10.170732 2.275553 8.206419 6.615322 5.284200 6.947105 7.915821 4.179259 8.930769 5.317395 2.835485 8.578669 4.330747 2.948865 9.965304 1.100862 6.704556 6.711696 4.551939 6.350983 4.848929 10.034413 10.402759 10.660283 3.123482 1.811779 0.000000 7.554698 2.134461 9.464579 3.283923 8.004057 6.041361 4.896435 6.117966 7.395115 3.740176 8.232197 5.199972 2.766357 8.260438 4.539611 3.329370 9.701823 1.106712 5.624250 6.002964 3.908686 6.221098 5.238043 9.845103 10.263880 10.236391 4.145938 1.806481 1.808778 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H12O5</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="2.609924"
                                 y3="-2.359094"
                                 z3="-0.186621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.71757"
                                 y3="-1.329816"
                                 z3="0.585614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.568521"
                                 y3="-1.112739"
                                 z3="-0.124348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.325989"
                                 y3="1.460314"
                                 z3="0.093583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.115791"
                                 y3="2.390035"
                                 z3="-0.357091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.034513"
                                 y3="-0.541067"
                                 z3="-0.107932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.316263"
                                 y3="0.029081"
                                 z3="-0.083771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.173306"
                                 y3="-2.063098"
                                 z3="-0.154681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.324901"
                                 y3="-0.007865"
                                 z3="-0.065137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.421943"
                                 y3="-0.840723"
                                 z3="0.176433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.324394"
                                 y3="-1.126519"
                                 z3="-0.114554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.603741"
                                 y3="1.403875"
                                 z3="-0.343352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.750927"
                                 y3="-0.384928"
                                 z3="0.220483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.79947"
                                 y3="1.40509"
                                 z3="0.063515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.927526"
                                 y3="1.868365"
                                 z3="-0.304511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.006079"
                                 y3="1.003085"
                                 z3="-0.005486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.139334"
                                 y3="1.648081"
                                 z3="0.736595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.002141"
                                 y3="-1.360326"
                                 z3="-0.149369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.710985"
                                 y3="-2.492304"
                                 z3="-1.061924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.74866"
                                 y3="-2.55795"
                                 z3="0.73756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.285572"
                                 y3="-1.906868"
                                 z3="0.380853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.219845"
                                 y3="2.081925"
                                 z3="-0.581828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.129279"
                                 y3="2.929843"
                                 z3="-0.501598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.176692"
                                 y3="1.169725"
                                 z3="1.732851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.295565"
                                 y3="2.733176"
                                 z3="0.831281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.956047"
                                 y3="1.187281"
                                 z3="0.153337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.368149"
                                 y3="2.440897"
                                 z3="-0.036424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.532294"
                                 y3="-2.233004"
                                 z3="0.260119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.578778"
                                 y3="-0.437886"
                                 z3="0.019426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.822908"
                                 y3="-1.502737"
                                 z3="-1.232146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a24" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 12 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.13609999999989</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8730137 0.2163681 0.1766841</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= 8778 NPrTT= 45564 LenC2= 7694 LenP2D= 25332.</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= 204 RedAO= T EigKep= 3.75D-04 NBF= 204</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204</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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30.</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">-877.267315520059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.263579755097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003735764962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.096735920175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.166843834922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.327780258356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231044338180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.537871213721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210090955365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.575836018728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037964805007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.587870845816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012034827088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591471670404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003600824587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591780702691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309032287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591824326554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043623863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591828781815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004455261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591839844463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011062648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591839413030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000431433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591840075915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000662885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591840106627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591840128870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591840130387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591840130457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-877.591840130463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-877.591840130</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.735720337047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.558496852127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.553981373523e+03</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=223078615.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      146650 IEndB=      146650 NGot=  4160749568 MDV=  3941978414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3941978414 LenY=  3941936357</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=  20910 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 4160749060 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=222940972.</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= 20910 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 1.13D+03 2.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 3.01D+02 2.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 1.11D+00 7.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 5.70D-04 1.90D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 1.04D-07 2.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 9.49D-12 2.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 1.62D-15 2.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 93 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 181.05 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">300.135 -1.807 163.302 2.321 -5.069 79.702</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">628.646 -16.279 336.812 -5.815 -27.046 130.395</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">PT1327.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-18T10:23:06.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.82796 -18.81087 -18.79935 -18.76290 -18.76244 -10.03306 -10.00447 -10.00084 -9.98671 -9.98028 -9.97016 -9.95079 -9.94579 -9.94508 -9.93325 -9.93172 -9.92095 -9.89185 -1.01362 -1.00792 -0.97140 -0.95663 -0.94723 -0.80875 -0.76942 -0.71509 -0.70784 -0.68103 -0.66581 -0.64157 -0.60875 -0.58027 -0.55719 -0.53643 -0.51984 -0.49734 -0.46989 -0.45819 -0.45674 -0.44701 -0.42618 -0.41949 -0.40949 -0.40506 -0.39790 -0.39503 -0.38867 -0.37613 -0.37410 -0.36815 -0.36565 -0.34871 -0.34351 -0.33788 -0.32756 -0.31930 -0.31572 -0.30560 -0.27568 -0.26627 -0.25435 -0.23336 -0.23208 -0.21124 -0.20845</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.12381 -0.06749 -0.05684 -0.03327 0.00054 0.03205 0.03384 0.04509 0.07009 0.08224 0.09059 0.10538 0.10722 0.11732 0.13279 0.13536 0.14324 0.14933 0.15989 0.16448 0.16705 0.17322 0.17862 0.18145 0.19004 0.19127 0.21128 0.21689 0.21962 0.22354 0.23433 0.23982 0.24882 0.25246 0.25794 0.26374 0.26901 0.27890 0.28294 0.29264 0.30370 0.30809 0.31186 0.32059 0.32734 0.33269 0.33783 0.35544 0.36801 0.37023 0.37422 0.38787 0.39048 0.39587 0.41256 0.41505 0.41779 0.42522 0.43989 0.45211 0.45642 0.46518 0.47979 0.50092 0.50494 0.52405 0.52702 0.54013 0.55468 0.56560 0.59277 0.60250 0.63268 0.64935 0.67274 0.68516 0.69192 0.72216 0.74643 0.74921 0.77826 0.78900 0.80212 0.80596 0.81173 0.82483 0.84895 0.85734 0.86455 0.87711 0.89027 0.90850 0.93216 0.94534 0.95786 0.97798 0.98865 0.99936 1.03563 1.04065 1.04417 1.06558 1.08924 1.09502 1.10602 1.11558 1.12333 1.13632 1.17690 1.19734 1.21714 1.25128 1.27195 1.31562 1.37001 1.43692 1.64404 1.70244 1.72533 1.74463 1.76490 22.25105 22.43277 22.49420 22.50800 22.53223 22.54366 22.56267 22.58797 22.62138 22.65434 22.70124 22.74196 22.77523 41.48706 41.49828 41.54235 41.54983 41.55813</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O C C C C C C C C 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="30">-0.211308 -0.287997 -0.215283 -0.433622 -0.258079 0.221795 0.427900 -0.433392 -0.099159 -0.507678 0.129488 -0.384070 0.204739 0.167970 -0.397350 0.187975 -0.760611 -0.517169 0.257354 0.247961 0.252098 0.329891 0.226982 0.240128 0.243415 0.282320 0.371177 0.235720 0.264048 0.214755</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.211308 -0.287997 -0.215283 -0.062444 -0.258079 0.221795 0.427900 0.071923 -0.099159 -0.255581 0.129488 -0.054179 0.204739 0.167970 -0.170368 0.187975 0.005252 0.197355</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">-2.71208999e+00 6.46905793e-01 -1.27359539e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.00135309e+02 -1.80665001e+00 1.63302029e+02 2.32148867e+00 -5.06913274e+00 7.97021722e+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">-9.2383 -6.7794 -0.0006 0.0003 0.0003 5.7542 23.7588 46.8797 55.3388</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">23.7148 46.8728 55.3001 70.8391 95.7590 117.4812 124.4838 130.2006 178.4044 204.2367 219.8956 228.0596 258.3604 274.8704 301.9968 315.7051 349.5508 378.7803 391.1220 398.7030 454.4553 468.3863 502.4643 564.2184 579.2046 595.8048 608.1083 622.0749 658.0924 701.3251 723.8872 731.4672 734.1041 813.0776 823.7097 884.1280 892.6192 929.5379 956.1153 982.9628 992.9528 1006.7309 1008.7237 1027.7049 1044.8879 1084.5533 1113.4912 1135.3322 1155.0189 1166.0371 1179.2679 1199.0846 1223.6400 1266.4604 1292.3949 1301.7213 1348.2159 1378.7256 1386.2958 1416.0930 1427.9297 1439.1968 1444.7592 1449.5699 1457.7518 1478.4210 1501.9314 1535.5935 1578.0261 1590.4016 1611.1175 1680.4983 2983.0027 2992.7645 3005.6541 3062.1370 3076.5276 3094.7757 3114.0607 3130.5446 3135.7213 3145.2742 3164.0069 3571.0296</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">3.9562 4.7705 2.3025 3.8183 3.3296 2.7632 1.8645 1.6676 4.0211 4.3765 3.0267 4.0738 5.5146 6.3056 4.9531 4.8685 4.1693 4.1145 1.2477 6.3149 3.2600 5.4424 3.7506 5.7292 4.1080 4.5583 5.1905 7.0507 4.7650 6.7824 3.6369 6.7182 5.4847 6.7945 1.4227 1.6066 4.9349 7.2753 3.5327 1.8853 5.7118 1.3205 2.6242 2.0270 2.9795 2.3952 1.2381 4.0542 1.3834 1.1299 1.2852 2.1771 3.9940 2.6570 1.6498 1.4688 3.2791 1.2385 3.9620 3.2157 1.0872 1.2742 1.0838 1.1322 1.0585 1.0564 3.0155 6.9303 5.8699 8.0677 6.2695 12.1020 1.0347 1.0369 1.0574 1.1056 1.0946 1.0974 1.0902 1.1018 1.1052 1.0972 1.0905 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0013 0.0062 0.0041 0.0113 0.0180 0.0225 0.0170 0.0167 0.0754 0.1076 0.0862 0.1248 0.2169 0.2807 0.2662 0.2859 0.3001 0.3478 0.1125 0.5914 0.3967 0.7035 0.5579 1.0746 0.8120 0.9534 1.1309 1.6076 1.2159 1.9655 1.1229 2.1179 1.7415 2.6465 0.5687 0.7399 2.3167 3.7037 1.9027 1.0733 3.3180 0.7885 1.5732 1.2613 1.9166 1.6600 0.9044 3.0790 1.0874 0.9052 1.0530 1.8443 3.5235 2.5109 1.6236 1.4664 3.5118 1.3871 4.4862 3.7994 1.3061 1.5550 1.3329 1.4017 1.3253 1.3604 4.0078 9.6284 8.6121 12.0231 9.5882 20.1365 5.4246 5.4718 5.6280 6.1079 6.1043 6.1926 6.2287 6.3620 6.4026 6.3952 6.4321 8.0092</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.3814 2.8525 2.6278 8.8606 0.8758 2.7349 3.7495 1.6955 3.1571 7.5660 4.8960 3.9588 7.3025 3.7560 1.2195 6.8148 8.6707 7.4496 135.9247 2.2381 4.9998 1.6215 3.5338 26.9410 8.8028 17.0368 16.3133 4.7951 3.6280 0.8044 1.6379 7.0134 7.9128 23.2667 41.4827 23.4417 30.4457 114.3195 2.0181 3.6188 4.9900 14.7489 79.9909 21.1702 27.0204 146.1398 6.2600 139.0938 12.8625 2.2936 49.7689 10.6848 315.4458 141.8486 145.4105 37.1990 47.4212 67.2954 80.9557 26.4276 49.0302 0.4611 18.2006 32.2794 18.6300 48.6324 164.0643 387.2458 11.3548 128.9489 159.2062 468.7739 85.6691 3.9420 18.1464 5.8531 6.9951 35.7324 14.8220 16.2711 13.2934 67.3390 3.2709 87.2860</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7560">-0.02 0.00 0.11 -0.02 -0.05 -0.14 -0.01 -0.03 0.01 -0.02 -0.02 0.07 -0.02 0.00 -0.01 0.00 0.02 0.06 -0.01 0.01 0.05 -0.02 0.01 0.12 0.00 0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 0.04 -0.01 0.03 0.14 -0.01 -0.02 -0.04 0.03 0.01 -0.08 -0.01 0.02 0.15 -0.01 0.00 0.06 0.12 0.03 -0.27 0.01 0.00 -0.20 -0.03 -0.03 0.15 -0.01 0.06 0.15 -0.01 -0.02 -0.11 -0.01 0.05 0.20 -0.01 0.04 0.22 0.29 0.02 -0.28 0.11 0.03 -0.29 0.05 0.05 -0.39 -0.02 -0.01 0.14 0.00 -0.04 -0.29 -0.01 -0.02 -0.14 0.05 0.09 -0.20 -0.03 0.01 -0.04 -0.01 0.04 0.10 -0.01 -0.02 -0.17 -0.04 -0.02 -0.21 -0.03 0.04 0.28 -0.01 0.02 0.07 0.00 0.03 0.08 -0.03 0.02 0.05 0.00 0.01 0.03 0.00 0.03 0.11 -0.01 0.00 -0.07 -0.01 0.01 0.01 -0.01 0.02 0.04 0.03 0.00 0.08 -0.02 0.00 -0.08 -0.02 0.00 -0.09 0.14 -0.06 -0.11 0.05 -0.09 0.00 -0.09 0.03 0.08 0.02 0.02 0.07 0.01 0.05 0.19 0.00 0.01 0.04 -0.02 -0.02 -0.16 0.35 -0.23 -0.20 0.10 -0.07 0.04 0.05 0.08 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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-3.515217"
                        y3="-1.567975"
                        z3="1.328835"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.670942"
                        y3="-0.486772"
                        z3="0.31479"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.503401"
                        y3="0.646413"
                        z3="-0.257693"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.748476"
                        y3="2.212516"
                        z3="-1.270303"/>
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                        id="a6"
                        x3="1.092502"
                        y3="-0.470469"
                        z3="0.210876"/>
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                        id="a7"
                        x3="-0.32627"
                        y3="-0.140984"
                        z3="0.041248"/>
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                        id="a8"
                        x3="1.449709"
                        y3="-1.837075"
                        z3="0.796385"/>
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                        id="a9"
                        x3="2.291158"
                        y3="0.210217"
                        z3="-0.01524"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.30269"
                        y3="-0.971584"
                        z3="0.676465"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.441933"
                        y3="-0.672486"
                        z3="0.37124"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.800505"
                        y3="0.944747"
                        z3="-0.756482"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.684063"
                        y3="-0.733418"
                        z3="0.571714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.553975"
                        y3="1.600398"
                        z3="-0.501585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.177833"
                        y3="1.189296"
                        z3="-0.869756"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.129197"
                        y3="0.382777"
                        z3="-0.202048"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.824912"
                        y3="2.289705"
                        z3="-0.03587"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.760168"
                        y3="-2.084318"
                        z3="0.716675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.080395"
                        y3="-2.665899"
                        z3="0.165746"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.074751"
                        y3="-1.970877"
                        z3="1.827307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.020646"
                        y3="-1.82461"
                        z3="1.300842"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.076233"
                        y3="1.571944"
                        z3="-1.282761"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.524097"
                        y3="2.031858"
                        z3="-1.483331"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.901579"
                        y3="2.279871"
                        z3="1.067204"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.820892"
                        y3="3.325907"
                        z3="-0.406104"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.715944"
                        y3="1.749677"
                        z3="-0.401902"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.682129"
                        y3="1.466987"
                        z3="-0.782038"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.171201"
                        y3="-2.773326"
                        z3="1.469424"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.467948"
                        y3="-1.267875"
                        z3="0.506044"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.530927"
                        y3="-2.637108"
                        z3="-0.214283"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a24" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.13609999999989</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H12O5/c1-7(14)12-9(6-18-13(12)16)8-3-4-10(15)11(5-8)17-2/h3-5,15H,6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,15,10,8,14,7,6,16,13,9,11,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:30OOO1OO1C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s3s9;s7;s2s10;s5s9;s12;s4s13s15;s14;s2;s8;s8;s10;s12;s15;s17;s17;s17;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
