<?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-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000164446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Sep-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="-1.4112"
                        y3="1.7319"
                        z3="-0.4076"/>
                  <atom elementType="O" id="a2" x3="2.4081" y3="0.3953" z3="0.4113"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.7894"
                        y3="2.3519"
                        z3="-0.6304"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.7045"
                        y3="-1.7089"
                        z3="-0.2497"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.0989"
                        y3="0.5179"
                        z3="-0.0724"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0023"
                        y3="-0.4725"
                        z3="0.1102"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3172"
                        y3="-1.8937"
                        z3="0.4304"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1862"
                        y3="0.1031"
                        z3="-0.0783"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9336"
                        y3="0.7631"
                        z3="1.1756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0654"
                        y3="1.5136"
                        z3="-0.4005"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5067"
                        y3="-2.6966"
                        z3="-0.8407"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4944"
                        y3="-0.5283"
                        z3="0.0081"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7528"
                        y3="-0.0766"
                        z3="0.5440"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7415"
                        y3="0.2489"
                        z3="-0.9177"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.5102"
                        y3="-2.3398"
                        z3="1.0231"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.2143"
                        y3="-1.9656"
                        z3="1.0537"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.6149"
                        y3="1.6060"
                        z3="1.0144"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5309"
                        y3="-0.1126"
                        z3="1.4454"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.3028"
                        y3="1.0322"
                        z3="2.0307"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.7190"
                        y3="-3.7427"
                        z3="-0.5963"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6123"
                        y3="-2.6771"
                        z3="-1.4722"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3470"
                        y3="-2.3161"
                        z3="-1.4315"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1241"
                        y3="-0.4359"
                        z3="-0.4205"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.8028"
                        y3="-0.8690"
                        z3="1.2969"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3761"
                        y3="0.7595"
                        z3="0.8715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.09389999999996</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/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/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-9276.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=000164446.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000164446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 16 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="25">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 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="25">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="25">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 10 12 13 10 12 6 9 14 7 8 11 15 16 10 12 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.435 1.3634 1.3603 1.4313 1.2191 1.2265 1.4889 1.5213 1.0954 1.4905 1.3339 1.5153 1.0962 1.0947 1.4685 1.4552 1.0957 1.0938 1.0961 1.095 1.095 1.0954 1.0942 1.0942 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 12 1 1 1 6 6 9 5 5 7 6 6 6 11 11 15 6 6 10 5 5 5 17 17 18 1 1 3 7 7 7 20 20 21 2 2 4 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 13 6 9 14 9 14 14 7 8 8 11 15 16 15 16 16 10 12 12 17 18 19 18 19 19 3 8 8 20 21 22 21 22 22 4 8 8 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">109.6567 115.765 103.7945 108.5556 107.978 114.25 111.3073 110.5344 120.3327 110.601 129.0539 110.5754 110.4062 110.9819 109.2684 109.896 105.5876 107.0261 127.2552 125.7183 110.1484 111.8963 111.3324 108.2171 106.483 108.5648 125.5223 108.9075 125.5694 110.0717 111.8491 111.3641 107.7022 107.6669 108.0191 126.9251 109.0771 123.9978 110.2037 110.2123 108.1388 110.6849 108.7705 108.7668</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">10 10 10 5 5 13 13 12 12 12 1 1 9 9 14 14 1 1 1 6 6 6 14 14 14 5 5 5 8 8 8 5 5 7 7 6 6 6 15 15 15 16 16 16 6 6 12 12 6 6 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 5 10 10 12 12 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">6 9 14 3 8 4 8 23 24 25 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 11 15 16 11 15 16 10 12 10 12 20 21 22 20 21 22 20 21 22 1 3 1 3 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-1.1847 120.721 -119.4165 -179.1438 1.1676 -0.0035 -179.9741 61.2577 -61.193 -179.9679 -178.041 0.7879 63.9256 -117.2455 -62.1349 116.694 56.0684 176.4897 -61.8196 171.35 -68.2287 53.462 -62.1867 58.2345 179.9253 88.5809 -150.3728 -33.6461 -90.0074 31.0389 147.7656 -0.1205 -179.8783 178.5779 -1.1799 178.9443 59.2551 -61.7231 57.2251 -62.4641 176.5577 -58.1945 -177.8837 61.1381 -0.6454 179.6662 179.1172 -0.5713 -150.0352 29.9932 30.2501 -149.7215</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">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">131</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 4952 LenP2D= 17030.</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= 154 RedAO= T EigKep= 9.07D-04 NBF= 154</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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 15 out of a maximum of 131</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="69">0.00157 0.00330 0.00498 0.00508 0.01233 0.01260 0.01388 0.01689 0.01919 0.02240 0.04514 0.04702 0.05035 0.05492 0.05628 0.05640 0.05758 0.05863 0.05874 0.06205 0.08622 0.09106 0.10068 0.10772 0.12720 0.14417 0.15417 0.15970 0.15998 0.16007 0.16012 0.16042 0.16071 0.16157 0.16628 0.20142 0.21957 0.22194 0.23721 0.24977 0.25072 0.25346 0.26507 0.27448 0.30008 0.30348 0.31188 0.32549 0.33805 0.34098 0.34129 0.34171 0.34199 0.34225 0.34262 0.34264 0.34332 0.34373 0.34416 0.34709 0.34906 0.36860 0.38479 0.39795 0.44499 0.52707 0.57678 0.87766 0.95131</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.11220313D-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">0.00082922 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000030 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="121">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="121">2.80442 2.71924 2.61829 2.80237 2.33856 2.38361 2.87417 2.90833 2.09518 2.84040 2.59901 2.94647 2.08447 2.09029 2.83661 2.80242 2.08307 2.08723 2.08456 2.08622 2.08304 2.08836 2.08418 2.08460 2.07528 1.90777 2.01957 1.83461 1.90136 1.86368 2.00573 1.92796 1.92310 2.12528 1.90003 2.25733 1.94109 1.91725 1.91815 1.88123 1.90855 1.89670 1.92227 2.17182 2.18903 1.90726 1.93576 1.93082 1.89235 1.89404 1.90274 2.11370 1.85953 2.30969 1.91378 1.91858 1.95229 1.88986 1.88718 1.90086 2.14939 1.95666 2.17703 1.92336 1.92455 1.82266 1.90614 1.94297 1.94316 -0.02686 2.13125 -2.07533 3.13213 0.01246 0.02798 -3.12851 1.02018 -1.08542 3.10856 -3.07665 0.03240 1.11650 -2.05763 -1.07240 2.03664 0.97009 3.05534 -1.11420 3.02274 -1.17519 0.93845 -1.06901 1.01624 3.12989 1.57629 -2.62570 -0.53970 -1.52548 0.55571 2.64171 -0.02576 3.12779 3.08006 -0.04957 -3.10708 1.10038 -1.01359 1.07353 -1.00220 -3.11617 -0.98547 -3.06120 1.10801 0.00873 -3.10747 3.13821 0.02201 -2.85076 0.27566 0.30462 -2.85215</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="121">-0.00004 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="121">-0.00008 0.00008 -0.00003 -0.00002 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00006 0.00000 0.00003 0.00003 0.00007 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00003 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00003 0.00004 0.00001 0.00005 0.00000 -0.00005 -0.00006 0.00006 -0.00008 0.00001 0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00004 -0.00003 -0.00003 -0.00007 -0.00014 0.00000 0.00015 0.00010 0.00006 -0.00003 0.00002 0.00005 0.00006 0.00003 0.00004 0.00010 0.00012 0.00004 0.00008 0.00010 0.00009 0.00012 0.00014 0.00004 0.00007 0.00009 -0.00067 -0.00062 -0.00068 -0.00068 -0.00063 -0.00070 -0.00007 0.00004 -0.00005 0.00006 0.00034 0.00031 0.00035 0.00030 0.00027 0.00031 0.00032 0.00029 0.00033 0.00005 0.00020 -0.00006 0.00009 0.00114 0.00109 0.00127 0.00121</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="121">-0.00005 0.00004 0.00003 -0.00003 -0.00001 0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00005 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 0.00001 -0.00005 -0.00009 -0.00006 0.00000 0.00000 0.00004 0.00000 -0.00033 -0.00025 -0.00028 0.00009 0.00009 0.00010 0.00010 0.00011 0.00011 0.00008 0.00005 0.00003 0.00005 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00009 -0.00007 -0.00009 -0.00008 0.00017 0.00016 0.00015 0.00019 0.00018 0.00017 0.00015 0.00015 0.00014 0.00006 0.00006 0.00004 0.00004 0.00026 0.00021 0.00028 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="121">-0.00013 0.00012 0.00000 -0.00005 -0.00001 -0.00002 0.00006 0.00005 0.00001 0.00000 -0.00004 -0.00006 0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00002 0.00002 0.00005 -0.00005 0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00007 0.00003 0.00006 -0.00004 0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00005 0.00005 0.00003 0.00000 0.00004 0.00002 -0.00004 -0.00005 0.00006 -0.00006 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00003 -0.00008 -0.00012 -0.00012 -0.00014 -0.00001 0.00019 0.00010 -0.00026 -0.00028 -0.00027 0.00014 0.00015 0.00013 0.00014 0.00021 0.00022 0.00012 0.00013 0.00013 0.00013 0.00014 0.00014 0.00007 0.00008 0.00008 -0.00066 -0.00061 -0.00071 -0.00067 -0.00062 -0.00072 -0.00016 -0.00003 -0.00015 -0.00002 0.00051 0.00047 0.00050 0.00049 0.00045 0.00048 0.00048 0.00044 0.00047 0.00011 0.00026 -0.00002 0.00013 0.00140 0.00130 0.00154 0.00145</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="121">2.80430 2.71936 2.61829 2.80232 2.33854 2.38360 2.87423 2.90839 2.09519 2.84040 2.59897 2.94641 2.08448 2.09031 2.83660 2.80245 2.08307 2.08723 2.08456 2.08623 2.08306 2.08837 2.08418 2.08461 2.07529 1.90779 2.01964 1.83463 1.90138 1.86373 2.00568 1.92797 1.92307 2.12531 1.89999 2.25733 1.94112 1.91723 1.91809 1.88126 1.90861 1.89666 1.92231 2.17178 2.18902 1.90725 1.93575 1.93079 1.89237 1.89406 1.90276 2.11370 1.85948 2.30974 1.91381 1.91858 1.95233 1.88988 1.88714 1.90081 2.14944 1.95660 2.17703 1.92336 1.92457 1.82268 1.90613 1.94295 1.94314 -0.02694 2.13112 -2.07545 3.13199 0.01245 0.02817 -3.12841 1.01992 -1.08570 3.10829 -3.07651 0.03255 1.11663 -2.05750 -1.07219 2.03687 0.97022 3.05547 -1.11407 3.02288 -1.17505 0.93859 -1.06894 1.01632 3.12996 1.57563 -2.62631 -0.54041 -1.52616 0.55509 2.64099 -0.02592 3.12776 3.07991 -0.04959 -3.10657 1.10085 -1.01309 1.07401 -1.00175 -3.11569 -0.98499 -3.06076 1.10848 0.00883 -3.10721 3.13819 0.02215 -2.84936 0.27696 0.30616 -2.85070</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">0.000039 0.000007 0.003702 0.000829</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">-4.369266e-10</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">5 10 12 13 10 12 6 9 14 7 8 11 15 16 10 12 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.484 1.439 1.3855 1.4829 1.2375 1.2614 1.5209 1.539 1.1087 1.5031 1.3753 1.5592 1.1031 1.1061 1.5011 1.483 1.1023 1.1045 1.1031 1.104 1.1023 1.1051 1.1029 1.1031 1.0982</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">5 12 1 1 1 6 6 9 5 5 7 6 6 6 11 11 15 6 6 10 5 5 5 17 17 18 1 1 3 7 7 7 20 20 21 2 2 4 2 2 2 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 13 6 9 14 9 14 14 7 8 8 11 15 16 15 16 16 10 12 12 17 18 19 18 19 19 3 8 8 20 21 22 21 22 22 4 8 8 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">109.3073 115.7131 105.1154 108.9399 106.781 114.92 110.4643 110.1856 121.7694 108.8635 129.3356 111.2165 109.8502 109.9022 107.7863 109.3519 108.6729 110.1381 124.4359 125.4221 109.2778 110.9109 110.6276 108.4237 108.5206 109.0188 121.1063 106.5431 132.3353 109.6514 109.9264 111.8578 108.2811 108.1275 108.9111 123.1508 112.1084 124.7348 110.2001 110.2687 104.4306 109.2135 111.324 111.3351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">10 10 10 5 5 13 13 12 12 12 1 1 9 9 14 14 1 1 1 6 6 6 14 14 14 5 5 5 8 8 8 5 5 7 7 6 6 6 15 15 15 16 16 16 6 6 12 12 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 5 10 10 12 12 13 13 13 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">6 9 14 3 8 4 8 23 24 25 7 8 7 8 7 8 17 18 19 17 18 19 17 18 19 11 15 16 11 15 16 10 12 10 12 20 21 22 20 21 22 20 21 22 1 3 1 3 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-1.539 122.1114 -118.9076 179.4579 0.714 1.603 -179.2505 58.4522 -62.1901 178.1071 -176.279 1.8563 63.9709 -117.8938 -61.4442 116.6911 55.5822 175.0582 -63.8389 173.1905 -67.3335 53.7695 -61.2496 58.2264 179.3293 90.3148 -150.4416 -30.9227 -87.4037 31.84 151.3588 -1.476 179.2094 176.4743 -2.8403 -178.0224 63.0474 -58.0746 61.5086 -57.4216 -178.5436 -56.4634 -175.3936 63.4844 0.5 -178.0451 179.8063 1.2612 -163.3362 15.7942 17.4534</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>
                  </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="-1.4112"
                                 y3="1.7319"
                                 z3="-0.4076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="2.4081" y3="0.3953" z3="0.4113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.7894"
                                 y3="2.3519"
                                 z3="-0.6304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.7045"
                                 y3="-1.7089"
                                 z3="-0.2497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.0989"
                                 y3="0.5179"
                                 z3="-0.0724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.0023"
                                 y3="-0.4725"
                                 z3="0.1102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3172"
                                 y3="-1.8937"
                                 z3="0.4304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1862"
                                 y3="0.1031"
                                 z3="-0.0783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9336"
                                 y3="0.7631"
                                 z3="1.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0654"
                                 y3="1.5136"
                                 z3="-0.4005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5067"
                                 y3="-2.6966"
                                 z3="-0.8407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4944"
                                 y3="-0.5283"
                                 z3="0.0081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.7528"
                                 y3="-0.0766"
                                 z3="0.5440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.7415"
                                 y3="0.2489"
                                 z3="-0.9177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.5102"
                                 y3="-2.3398"
                                 z3="1.0231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.2143"
                                 y3="-1.9656"
                                 z3="1.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.6149"
                                 y3="1.6060"
                                 z3="1.0144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5309"
                                 y3="-0.1126"
                                 z3="1.4454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.3028"
                                 y3="1.0322"
                                 z3="2.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.7190"
                                 y3="-3.7427"
                                 z3="-0.5963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.6123"
                                 y3="-2.6771"
                                 z3="-1.4722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3470"
                                 y3="-2.3161"
                                 z3="-1.4315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1241"
                                 y3="-0.4359"
                                 z3="-0.4205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.8028"
                                 y3="-0.8690"
                                 z3="1.2969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.3761"
                                 y3="0.7595"
                                 z3="0.8715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.128456 0.000000 2.297103 2.744743 0.000000 4.644526 2.315088 4.180004 0.000000 1.434952 4.534539 3.466583 4.410887 0.000000 2.301021 3.531935 3.425772 2.997495 1.488881 0.000000 3.722372 4.372384 4.856766 3.102798 2.584507 1.490470 0.000000 2.305019 2.293889 2.392857 2.370223 2.322450 1.333934 2.550725 0.000000 2.400583 5.408622 4.432454 5.445570 1.521299 2.528182 3.197915 3.426517 0.000000 1.363409 2.833340 1.219132 3.679646 2.287835 2.254593 3.723854 1.468545 3.357665 0.000000 4.450653 5.143249 5.550104 3.411252 3.357677 2.470881 1.515340 3.359387 4.251004 4.471790 0.000000 3.704568 1.360314 3.033193 1.226548 3.743370 2.499410 3.154005 1.455169 4.757936 2.601785 3.798498 0.000000 5.553657 1.431264 4.007314 2.736767 5.914032 4.791231 5.386990 3.624939 6.768453 4.242578 6.036898 2.364655 0.000000 2.056499 5.320343 4.119758 4.903684 1.095367 2.145184 2.904606 3.049144 2.164072 3.004742 3.194782 4.404997 6.664717 0.000000 4.408792 4.046177 5.141505 2.631150 3.448266 2.135968 1.096151 2.768721 3.940065 4.131970 2.143378 2.886205 4.850235 3.930238 0.000000 4.056091 5.230020 5.522609 4.137842 2.729321 2.142075 1.094742 3.365018 2.824545 4.340196 2.150305 4.112611 6.279681 3.011373 1.744970 0.000000 2.625686 6.173010 4.760209 6.393945 2.159480 3.458818 4.227101 4.230965 1.095735 3.822228 5.137925 5.627861 7.572016 2.517451 5.020814 3.836607 0.000000 3.365846 6.049715 5.389592 5.729830 2.179879 2.882031 3.017119 4.023061 1.093805 4.249890 4.000087 5.243308 7.339353 2.517554 3.776690 2.306615 1.773810 0.000000 2.688836 5.022019 4.287746 5.363982 2.174652 2.764732 3.477536 3.392083 1.096138 3.338928 4.773119 4.576549 6.333246 3.082058 3.949564 3.154230 1.756052 1.778025 0.000000 5.486492 5.930536 6.590704 3.997102 4.309467 3.421551 2.152756 4.322995 4.991705 5.513748 1.095047 4.585151 6.684397 4.132998 2.460037 2.475057 5.898931 4.541932 5.481024 0.000000 4.605529 4.702130 5.288122 2.792755 3.791760 2.741596 2.174968 3.210930 4.922830 4.360001 1.095045 3.353627 5.466421 3.660934 2.520063 3.074542 5.791695 4.858732 5.374663 1.768471 0.000000 4.279065 5.775689 5.680580 4.263801 3.152818 2.753891 2.169235 3.755101 4.077075 4.575507 1.095413 4.474934 6.791577 2.645533 3.065853 2.513300 4.793002 3.812294 4.816627 1.768369 1.772332 0.000000 5.944667 2.080250 4.351564 2.739373 6.305286 5.153927 5.697101 3.989321 7.334594 4.620916 6.082207 2.666000 1.094176 6.917559 5.213977 6.684950 8.131446 7.885755 7.033402 6.716223 5.344393 6.814133 0.000000 6.070898 2.080368 4.813446 2.738661 6.215186 4.965325 5.292942 3.989480 6.932355 4.849837 6.008348 2.665669 1.094192 6.998715 4.565105 6.121043 7.824813 7.374100 6.436721 6.506353 5.516362 6.881737 1.800076 0.000000 6.006205 2.053643 4.201887 3.806249 6.547896 5.569972 6.296642 4.346061 7.316024 4.681194 7.034457 3.272321 1.093079 7.356778 5.788313 7.133915 8.036981 7.975623 6.784233 7.718451 6.495174 7.743591 1.778131 1.778103 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0876717 0.6645882 0.4600876</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-10.02149 -9.98406 -9.95013 -9.94845 -9.93175 -9.91749 -9.91100 -9.89630 -1.04194 -1.03609 -0.95967 -0.95350 -0.79535 -0.73396 -0.71244 -0.68030 -0.61962 -0.59491 -0.57795 -0.52553 -0.51349 -0.49189 -0.45772 -0.44532 -0.42609 -0.42357 -0.41586 -0.40062 -0.38595 -0.37620 -0.37310 -0.37033 -0.35960 -0.35586 -0.34503 -0.33505 -0.32033 -0.30824 -0.30127 -0.27168 -0.26581 -0.25053 -0.23946 -0.21604</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.09541 -0.04089 0.04643 0.05699 0.06992 0.07902 0.08438 0.09020 0.10106 0.11109 0.13008 0.13671 0.15359 0.16088 0.16568 0.16883 0.17075 0.17783 0.18056 0.18556 0.19819 0.20275 0.21128 0.21524 0.22641 0.23242 0.24554 0.25270 0.26313 0.27390 0.27572 0.28992 0.30127 0.31292 0.32113 0.33235 0.33978 0.35957 0.36751 0.37317 0.39422 0.40740 0.41289 0.43185 0.43444 0.46774 0.47543 0.48939 0.51554 0.51874 0.53495 0.55739 0.56059 0.59027 0.61110 0.68127 0.68562 0.72649 0.75134 0.78185 0.78991 0.79684 0.82523 0.85023 0.85576 0.87605 0.88618 0.89573 0.92746 0.95633 0.96602 0.98541 1.02230 1.04673 1.05219 1.06717 1.07152 1.08449 1.09219 1.10959 1.11428 1.13643 1.14507 1.20995 1.22389 1.26405 1.30233 1.37016 1.66852 1.67843 1.73661 1.77350 22.31265 22.50161 22.52533 22.52951 22.57066 22.59082 22.61370 22.65894 22.78242 41.50372 41.51708 41.55405 41.57083</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="154">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="154">-18.81357 -18.80824 -18.76862 -18.74566 -10.03907 -10.02149 -9.98406 -9.95013 -9.94845 -9.93175 -9.91749 -9.91100 -9.89630 -1.04194 -1.03609 -0.95967 -0.95350 -0.79535 -0.73396 -0.71244 -0.68030 -0.61962 -0.59491 -0.57795 -0.52553 -0.51349 -0.49189 -0.45772 -0.44532 -0.42609 -0.42357 -0.41586 -0.40062 -0.38595 -0.37620 -0.37310 -0.37033 -0.35960 -0.35586 -0.34503 -0.33505 -0.32033 -0.30824 -0.30127 -0.27168 -0.26581 -0.25053 -0.23946 -0.21604 -0.09541 -0.04089 0.04643 0.05699 0.06992 0.07902 0.08438 0.09020 0.10106 0.11109 0.13008 0.13671 0.15359 0.16088 0.16568 0.16883 0.17075 0.17783 0.18056 0.18556 0.19819 0.20275 0.21128 0.21524 0.22641 0.23242 0.24554 0.25270 0.26313 0.27390 0.27572 0.28992 0.30127 0.31292 0.32113 0.33235 0.33978 0.35957 0.36751 0.37317 0.39422 0.40740 0.41289 0.43185 0.43444 0.46774 0.47543 0.48939 0.51554 0.51874 0.53495 0.55739 0.56059 0.59027 0.61110 0.68127 0.68562 0.72649 0.75134 0.78185 0.78991 0.79684 0.82523 0.85023 0.85576 0.87605 0.88618 0.89573 0.92746 0.95633 0.96602 0.98541 1.02230 1.04673 1.05219 1.06717 1.07152 1.08449 1.09219 1.10959 1.11428 1.13643 1.14507 1.20995 1.22389 1.26405 1.30233 1.37016 1.66852 1.67843 1.73661 1.77350 22.31265 22.50161 22.52533 22.52951 22.57066 22.59082 22.61370 22.65894 22.78242 41.50372 41.51708 41.55405 41.57083</array>
                     <matrix cols="154"
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                            size="154">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   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="154">1.13232 0.85930 0.95210 0.87223 1.03712 1.15148 1.26621 0.16627 0.31507 0.43819 1.13234 0.85928 0.95371 0.87587 1.00765 1.20281 1.23575 0.14117 0.36060 0.43477 1.13249 0.85917 0.97735 0.84054 1.17516 1.19870 1.02021 0.32237 0.31215 0.35101 1.13247 0.85919 0.97276 0.85154 1.29915 1.06325 1.03633 0.43294 0.21183 0.36886 1.17433 0.81398 0.74846 0.56803 0.90863 0.75661 0.93871 0.05248 0.05143 0.17576 1.17443 0.81369 0.76585 0.39718 0.92921 0.92804 0.71729 -0.12198 -0.15006 0.14151 1.17416 0.81419 0.72259 0.66922 0.95006 0.86588 0.90276 0.20909 0.09292 0.12022 1.17419 0.81376 0.74872 0.47062 0.92971 0.91157 0.83824 0.00698 0.02839 0.23651 1.17420 0.81432 0.72890 0.67420 0.91658 0.93968 0.87857 0.20065 0.22071 0.14337 1.17447 0.81384 0.80169 0.18471 0.81700 0.91758 0.77865 0.07670 0.13546 0.14985 1.17420 0.81435 0.72815 0.67585 0.94123 0.90833 0.87867 0.23442 0.19807 0.14399 1.17446 0.81372 0.79961 0.21748 0.88766 0.85603 0.76431 0.07980 0.08647 0.15703 1.17427 0.81434 0.75142 0.65753 0.72464 0.96300 0.98340 0.07216 0.18451 0.19454 0.51553 0.22331 0.51260 0.23847 0.51829 0.26548 0.51020 0.23287 0.51241 0.27050 0.51033 0.24828 0.51426 0.25354 0.51081 0.22501 0.51581 0.27618 0.51371 0.24359 0.51459 0.25117 0.51512 0.23810</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2604 -3.5271 2.0397</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6594</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.4537 -90.7770 -74.3376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0175 1.5918 1.9944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.4024 -15.9209 0.5185 2.0175 1.5918 1.9944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">45.2368 -10.9580 -5.4221 -13.7899 6.3392 10.4704 4.3345 4.0723 11.0561 -2.3993</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1593.6248 -1149.0708 -254.2217 -11.2992 31.4949 7.7596 2.0485 4.4076 -15.2273 -519.2396 -339.8771 -224.2018 -1.1283 4.2406 -9.9745</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.470485"
                                 y3="1.825741"
                                 z3="-0.367931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.514665"
                                 y3="0.418542"
                                 z3="0.304338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.73952"
                                 y3="2.538834"
                                 z3="-0.590134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.663533"
                                 y3="-1.742204"
                                 z3="0.134386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.159711"
                                 y3="0.553598"
                                 z3="-0.03781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.044742"
                                 y3="-0.461679"
                                 z3="0.160504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.333712"
                                 y3="-1.911512"
                                 z3="0.431992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.166176"
                                 y3="0.17174"
                                 z3="0.005548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.059325"
                                 y3="0.77707"
                                 z3="1.190747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.04699"
                                 y3="1.617682"
                                 z3="-0.336529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.425469"
                                 y3="-2.726523"
                                 z3="-0.894076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.484323"
                                 y3="-0.493675"
                                 z3="0.143161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.873411"
                                 y3="-0.161557"
                                 z3="0.432529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.776001"
                                 y3="0.285264"
                                 z3="-0.919538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.523218"
                                 y3="-2.347498"
                                 z3="1.040057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.284947"
                                 y3="-2.008142"
                                 z3="0.988182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.751545"
                                 y3="1.610661"
                                 z3="0.988133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.655632"
                                 y3="-0.125887"
                                 z3="1.412186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.452272"
                                 y3="1.032882"
                                 z3="2.075549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.673072"
                                 y3="-3.778172"
                                 z3="-0.66713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.454989"
                                 y3="-2.704745"
                                 z3="-1.416338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.204441"
                                 y3="-2.327819"
                                 z3="-1.568996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.114579"
                                 y3="-0.766867"
                                 z3="-0.45732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.934045"
                                 y3="-0.797754"
                                 z3="1.331672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.536498"
                                 y3="0.71002"
                                 z3="0.514318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.279437 0.000000 2.332809 2.906348 0.000000 4.775419 2.328547 4.439146 0.000000 1.484036 4.688827 3.556932 4.462909 0.000000 2.385957 3.669449 3.570732 2.995861 1.520944 0.000000 3.824350 4.500606 5.014839 3.016739 2.641923 1.503072 0.000000 2.356665 2.380249 2.507328 2.433487 2.357424 1.375338 2.602202 0.000000 2.460406 5.655406 4.550447 5.456008 1.539024 2.579620 3.283584 3.489265 0.000000 1.438962 2.900125 1.237512 3.799537 2.384344 2.359299 3.834252 1.501068 3.480425 0.000000 4.582790 5.181919 5.701188 3.401258 3.468645 2.527175 1.559205 3.426746 4.392168 4.591642 0.000000 3.791016 1.385541 3.207580 1.261355 3.795856 2.529327 3.167808 1.482979 4.832905 2.651953 3.811608 0.000000 5.757371 1.482950 4.261365 2.733294 6.093541 4.934806 5.493312 3.746598 7.036956 4.373407 6.034655 2.429358 0.000000 2.093254 5.432015 4.188791 4.993080 1.108720 2.172941 2.955107 3.086273 2.185280 3.092367 3.300825 4.459422 6.800178 0.000000 4.505072 4.173847 5.303610 2.443052 3.500895 2.145208 1.103053 2.809277 4.027092 4.224268 2.167623 2.875988 4.947503 3.980764 0.000000 4.147415 5.421504 5.684494 4.048479 2.762400 2.148187 1.106134 3.424245 2.897948 4.462052 2.190358 4.149104 6.453216 3.023283 1.794865 0.000000 2.662405 6.415147 4.849958 6.426014 2.168842 3.508040 4.308238 4.287716 1.102313 3.934273 5.269204 5.705833 7.847892 2.519439 5.108015 3.904695 0.000000 3.428197 6.292559 5.516102 5.704277 2.191339 2.914826 3.088778 4.083311 1.104513 4.372680 4.129865 5.307055 7.592595 2.525814 3.858245 2.366737 1.790145 0.000000 2.750114 5.308961 4.422815 5.330016 2.186685 2.807535 3.552734 3.447135 1.103099 3.456225 4.899605 4.643413 6.643830 3.103914 4.027464 3.233913 1.790087 1.797462 0.000000 5.615550 6.007770 6.762477 3.990054 4.404213 3.475472 2.192636 4.408756 5.111128 5.645235 1.103982 4.627487 6.712126 4.218018 2.506687 2.499491 6.008283 4.646858 5.592467 0.000000 4.759800 4.640527 5.441009 2.796313 3.927240 2.804565 2.194925 3.268298 5.069762 4.473904 1.102299 3.328933 5.349875 3.817599 2.483175 3.100922 5.938980 4.989506 5.491109 1.788096 0.000000 4.385580 5.772507 5.771429 4.266811 3.263295 2.796167 2.221584 3.787718 4.241149 4.662676 1.105115 4.461227 6.755670 2.752577 3.103877 2.578340 4.944094 3.980190 4.963713 1.788642 1.796095 0.000000 6.158129 2.131910 4.726132 2.703520 6.425444 5.205136 5.637815 4.084742 7.520954 4.797846 5.892634 2.711725 1.102902 6.985751 5.123446 6.677137 8.343733 8.017611 7.264851 6.527548 5.055298 6.603212 0.000000 6.243423 2.132940 5.003114 2.735087 6.390266 5.125710 5.458859 4.110397 7.169878 4.946299 6.115431 2.739737 1.103124 7.160000 4.727996 6.344989 8.061438 7.619783 6.685031 6.657166 5.518314 6.959597 1.798343 0.000000 6.173091 2.053500 4.356767 3.796271 6.720754 5.713870 6.429508 4.432641 7.626177 4.749333 7.024134 3.301880 1.098190 7.463847 5.935112 7.358333 8.350288 8.283472 7.168305 7.752319 6.348464 7.681727 1.817496 1.817801 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0301563 0.6389635 0.4347354</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 5253 NPrTT= 26874 LenC2= 4924 LenP2D= 16857.</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= 154 RedAO= T EigKep= 1.02D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">-649.903958816355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.773363299478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.130595516877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.096849662127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.323486362649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.143320476642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046470814515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.224976875681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081656399039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230230323877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005253448197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230485365495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255041617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230553857738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068492243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230563741164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009883426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593354077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029612913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593223677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000130400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593549157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000325480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593599331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593626253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593628482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593628517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593628536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.230593628518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-650.230593629</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.483465776138e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.193608762948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.058944443886e+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=73182460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92520 IEndB=       92520 NGot=  2818572288 MDV=  2747251689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2747251689 LenY=  2747227532</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=  11935 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">-8.89311358e-01 -1.38765482e+00 8.02461719e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 8 8 8 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">-0.024191420 0.033779687 -0.010428986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000123324 0.013441077 0.006344539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016731051 0.038653885 -0.011787532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015924365 -0.044092361 -0.006310768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013115101 -0.006082885 0.006468276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022583696 -0.038084973 0.011192088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006147008 0.002221997 0.012646901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908325 0.006829613 -0.001710445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005717115 0.003644954 0.006210498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032673070 -0.010306435 0.002649405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003231896 -0.010359549 -0.012220173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019154312 0.030043233 0.001482085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023323013 -0.003203630 0.003010761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005227850 -0.002191090 -0.006001082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006093544 -0.001806307 0.000711266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007668745 0.001188822 0.002851170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698965 0.002832762 -0.002888348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003554097 -0.005410343 0.000847982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004866579 -0.000417944 0.003231243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001589463 -0.006164246 0.000445444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005034012 0.000677666 -0.001298182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005415277 0.001526404 -0.004396241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934514 -0.005500520 -0.004173426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001982379 -0.007462597 0.002015205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001346600 0.006242779 0.001108320</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044092361</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013027719</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">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">-650.249247738190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249277491942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029753753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312106726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034614784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249310650662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001456065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312489651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001838989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312473085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312502494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312503906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312503960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312503986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249312503984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-650.249312504</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.472442753392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.154588857741e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.040227841957e+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=73182460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92520 IEndB=       92520 NGot=  2818572288 MDV=  2747251689</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2747251689 LenY=  2747227532</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=  11935 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">
                  <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="154">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="154">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="154">-18.814677 -18.802713 -18.768335 -18.758250 -10.043419 -10.030181 -9.987257 -9.964218 -9.953866 -9.949186 -9.925496 -9.915052 -9.904466 -1.018204 -1.003465 -0.942320 -0.936848 -0.784120 -0.723632 -0.704183 -0.669776 -0.616436 -0.588002 -0.569934 -0.522833 -0.502608 -0.477833 -0.446266 -0.432883 -0.422549 -0.417076 -0.410709 -0.395877 -0.383789 -0.374168 -0.371826 -0.365957 -0.357325 -0.352582 -0.343110 -0.337244 -0.323679 -0.310251 -0.302897 -0.264481 -0.263501 -0.249596 -0.237718 -0.225137 -0.108608 -0.051899 0.033795 0.043409 0.054360 0.072932 0.083046 0.087326 0.093844 0.100759 0.119477 0.132150 0.139433 0.150069 0.155661 0.159450 0.166783 0.169430 0.172540 0.180877 0.183570 0.193819 0.195379 0.215514 0.218852 0.223602 0.239102 0.248467 0.259989 0.260040 0.267568 0.274339 0.283317 0.300663 0.310374 0.325545 0.333264 0.344492 0.348312 0.361302 0.376561 0.395055 0.400093 0.405342 0.429437 0.442607 0.452495 0.480491 0.507067 0.509294 0.514713 0.544346 0.548144 0.559927 0.602826 0.673724 0.685059 0.715548 0.742385 0.776496 0.778941 0.787906 0.819827 0.838344 0.852965 0.869814 0.875857 0.891284 0.922424 0.936734 0.955554 0.971202 1.036205 1.038377 1.043446 1.062644 1.071802 1.083695 1.090058 1.098594 1.111018 1.131648 1.134292 1.200473 1.213486 1.234808 1.276542 1.366336 1.653171 1.673968 1.736744 1.756449 22.300405 22.491780 22.517444 22.520445 22.565864 22.576462 22.600960 22.640729 22.740741 41.498460 41.506485 41.551688 41.558897</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="154">29.115517 29.115855 29.117081 29.116671 15.955625 15.956254 15.958282 15.954004 15.958345 15.952056 15.956817 15.956374 15.957598 2.473801 2.445607 2.703642 2.816581 1.707129 1.579172 1.497972 1.651852 1.574979 1.464447 1.757740 1.606764 1.751730 1.489945 1.239770 1.302012 1.623327 1.255460 1.768795 1.438174 1.390120 1.513693 1.844818 1.353440 1.664272 1.335130 1.275673 1.514361 1.310983 2.199061 1.816044 2.010055 2.037267 2.225329 2.445401 2.467113 1.841685 2.363110 2.140623 2.124384 2.128982 1.238247 1.092758 1.214899 1.169767 1.360309 1.902542 1.163531 1.603854 1.162698 1.286360 2.008708 1.244589 1.153567 1.358206 1.320741 1.492589 1.685134 1.496039 1.758246 1.149120 1.452340 1.278259 1.324352 1.362612 1.843846 1.452100 1.624900 2.010211 1.937873 1.691020 1.685127 1.704154 1.934349 1.895080 1.923593 2.192487 2.401032 2.336910 1.915854 1.904937 2.483395 1.875806 2.089260 1.987973 1.918690 2.963994 2.229519 1.910820 2.343527 2.343549 2.745187 2.475496 2.603121 2.700478 2.637395 2.497294 2.641113 2.658823 2.760762 2.721425 2.879457 2.874456 2.944659 2.779624 2.792396 2.889216 2.910119 2.639701 2.695110 2.716808 2.763898 2.745393 2.625939 2.675686 2.685079 2.896487 2.675690 2.770881 2.734234 3.243954 2.956655 2.908670 2.829278 5.086924 5.092683 5.355341 5.383675 57.412678 57.396271 57.392039 57.412114 57.405695 57.394232 57.379335 57.383909 57.403998 105.848579 105.848542 105.841071 105.840210</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.472442753392D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2016.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Sep  4 16:35:20 2017</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O C C C C C C C C C H H H H H H H H H H H H</array>
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                           <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">10  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">11  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">12  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">13  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">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="154">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="154">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   C  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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="154">1.13249 0.85917 0.95949 0.90205 1.01379 1.11484 1.26125 0.20783 0.32590 0.45507 1.13243 0.85923 0.95623 0.89406 0.97554 1.19071 1.24336 0.15324 0.37352 0.45863 1.13255 0.85910 0.98231 0.84886 1.19776 1.15239 1.02030 0.34565 0.29017 0.35350 1.13253 0.85916 0.97387 0.86509 1.29998 1.04480 1.03007 0.44731 0.21773 0.39080 1.17443 0.81401 0.74521 0.59843 0.88768 0.74135 0.92963 0.05570 0.05646 0.17166 1.17453 0.81374 0.76746 0.43727 0.91410 0.92274 0.68839 -0.11271 -0.16276 0.14851 1.17422 0.81422 0.72125 0.69377 0.94994 0.84853 0.89116 0.19912 0.09096 0.12738 1.17428 0.81387 0.74341 0.52600 0.90646 0.88732 0.83533 -0.01628 -0.00151 0.25001 1.17423 0.81435 0.72853 0.68220 0.90547 0.93393 0.87582 0.19375 0.21380 0.14879 1.17463 0.81385 0.79922 0.25789 0.78928 0.89928 0.75629 0.08168 0.12278 0.15681 1.17426 0.81437 0.72724 0.69190 0.93950 0.89862 0.85982 0.23666 0.19746 0.14274 1.17458 0.81374 0.79874 0.27204 0.86677 0.84577 0.74481 0.06975 0.07644 0.17231 1.17437 0.81431 0.75268 0.67382 0.70387 0.94976 0.97622 0.08244 0.17797 0.19598 0.50935 0.24046 0.50606 0.23409 0.51314 0.27754 0.50732 0.23799 0.50825 0.28023 0.50751 0.25284 0.51033 0.25931 0.50802 0.23361 0.51133 0.27989 0.50939 0.24730 0.50976 0.25103 0.51220 0.24352</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O 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="25">-0.231886 -0.236936 -0.182585 -0.261335 -0.174554 0.408713 -0.510558 -0.118886 -0.670860 0.148301 -0.682573 0.165062 -0.501426 0.250191 0.259850 0.209315 0.254696 0.211513 0.239647 0.230366 0.258373 0.208778 0.243312 0.239207 0.244273</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">-8.16666325e-01 -1.56480268e+00 6.03324270e-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">-2.0758 -3.9773 1.5335</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7413</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.4056 -91.9542 -74.6606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.0809 0.3104 3.4388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.6012 -16.9474 0.3462 2.0809 0.3104 3.4388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.6659 -22.6705 -13.0721 -12.4287 0.2484 5.2604 4.7417 1.7348 4.9419 -0.5798</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1638.7971 -1232.5251 -247.9008 -7.3140 26.6788 29.1963 17.0167 9.4266 -8.0406 -542.9807 -356.9636 -234.9925 4.7215 -1.1512 -5.7890</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">-650.2493125</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.742E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.517E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.3426018,-12.5999713,0.2573695,1.5471143,0.2307753,2.5566313</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C9H12O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8166663 -1.5648027 0.6033243</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="-1.47048547"
                        y3="1.82574142"
                        z3="-0.3679312">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000055624 -0.000036404 0.000006317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019996 -0.000008821 0.000014014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015008 0.000002473 -0.000004405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000001765 -0.000006007 -0.000001652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000018255 0.000055830 -0.000029042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016415 -0.000020694 0.000015807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001054 -0.000014522 -0.000021026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000019267 0.000004791 0.000002219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012863 -0.000002958 0.000018387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000049958 0.000006214 -0.000000556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005674 0.000005018 0.000016367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002651 0.000003713 -0.000005643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027703 0.000025665 -0.000007838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007922 -0.000008330 0.000000355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007435 0.000002279 0.000001662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000860 0.000000527 0.000005677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002986 -0.000005340 -0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000686 -0.000006304 -0.000002352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000502 -0.000003230 -0.000001759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000406 -0.000003736 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008304 -0.000000148 -0.000001438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004505 -0.000004011 -0.000005023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002027 0.000001496 0.000001164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005126 0.000004927 0.000003242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001055 0.000007573 -0.000000427</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.51466493"
                        y3="0.41854221"
                        z3="0.3043382"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.73951963"
                        y3="2.5388342"
                        z3="-0.59013359"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.66353331"
                        y3="-1.74220358"
                        z3="0.13438622"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.15971146"
                        y3="0.55359777"
                        z3="-0.03780995"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.0447422"
                        y3="-0.46167871"
                        z3="0.16050364"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33371164"
                        y3="-1.91151222"
                        z3="0.43199223"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16617605"
                        y3="0.1717399"
                        z3="0.00554833"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05932457"
                        y3="0.77707"
                        z3="1.19074654"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.04699048"
                        y3="1.61768189"
                        z3="-0.33652939"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42546858"
                        y3="-2.72652323"
                        z3="-0.89407623"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.48432338"
                        y3="-0.49367544"
                        z3="0.14316084"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.87341146"
                        y3="-0.1615571"
                        z3="0.43252854"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.77600115"
                        y3="0.28526398"
                        z3="-0.91953815"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.52321814"
                        y3="-2.34749844"
                        z3="1.04005714"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.28494654"
                        y3="-2.00814215"
                        z3="0.98818215"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.75154521"
                        y3="1.61066058"
                        z3="0.98813274"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.65563184"
                        y3="-0.12588689"
                        z3="1.41218636"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.45227211"
                        y3="1.03288247"
                        z3="2.0755492"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.67307197"
                        y3="-3.77817202"
                        z3="-0.66712971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.45498893"
                        y3="-2.70474458"
                        z3="-1.41633825"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.20444076"
                        y3="-2.32781909"
                        z3="-1.56899604"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.11457884"
                        y3="-0.76686699"
                        z3="-0.45731977"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.93404533"
                        y3="-0.79775417"
                        z3="1.33167183"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.53649811"
                        y3="0.71002019"
                        z3="0.51431832"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.09389999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/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-KIMIK2121</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000164446</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Sep-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">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12O4)]</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="-1.47049"
                        y3="1.82574"
                        z3="-0.36793"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.51466"
                        y3="0.41854"
                        z3="0.30434"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.73952"
                        y3="2.53883"
                        z3="-0.59013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.66353"
                        y3="-1.7422"
                        z3="0.13439"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.15971"
                        y3="0.5536"
                        z3="-0.03781"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04474"
                        y3="-0.46168"
                        z3="0.1605"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.33371"
                        y3="-1.91151"
                        z3="0.43199"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16618"
                        y3="0.17174"
                        z3="0.00555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05932"
                        y3="0.77707"
                        z3="1.19075"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.04699"
                        y3="1.61768"
                        z3="-0.33653"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42547"
                        y3="-2.72652"
                        z3="-0.89408"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.48432"
                        y3="-0.49368"
                        z3="0.14316"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.87341"
                        y3="-0.16156"
                        z3="0.43253"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.7760"
                        y3="0.28526"
                        z3="-0.91954"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.52322"
                        y3="-2.3475"
                        z3="1.04006"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.28495"
                        y3="-2.00814"
                        z3="0.98818"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.75155"
                        y3="1.61066"
                        z3="0.98813"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.65563"
                        y3="-0.12589"
                        z3="1.41219"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.45227"
                        y3="1.03288"
                        z3="2.07555"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.67307"
                        y3="-3.77817"
                        z3="-0.66713"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.45499"
                        y3="-2.70475"
                        z3="-1.41634"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.20444"
                        y3="-2.32782"
                        z3="-1.5690"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.11458"
                        y3="-0.76687"
                        z3="-0.45732"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.93405"
                        y3="-0.79775"
                        z3="1.33167"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5365"
                        y3="0.71002"
                        z3="0.51432"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.09389999999996</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/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/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-26839.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=000164446-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=21GB</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">000164446</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 16 16 16 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="25">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 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="25">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="25">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">0.000050 0.000016 0.008708 0.002186</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">-1.538063e-07</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">816.8674515862</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">360</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">154</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="-1.470485"
                                 y3="1.825741"
                                 z3="-0.367931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.514665"
                                 y3="0.418542"
                                 z3="0.304338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.73952"
                                 y3="2.538834"
                                 z3="-0.590134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.663533"
                                 y3="-1.742204"
                                 z3="0.134386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.159711"
                                 y3="0.553598"
                                 z3="-0.03781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.044742"
                                 y3="-0.461679"
                                 z3="0.160504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.333712"
                                 y3="-1.911512"
                                 z3="0.431992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.166176"
                                 y3="0.17174"
                                 z3="0.005548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.059325"
                                 y3="0.77707"
                                 z3="1.190747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.04699"
                                 y3="1.617682"
                                 z3="-0.336529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.425469"
                                 y3="-2.726523"
                                 z3="-0.894076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.484323"
                                 y3="-0.493675"
                                 z3="0.143161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.873411"
                                 y3="-0.161557"
                                 z3="0.432529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.776001"
                                 y3="0.285264"
                                 z3="-0.919538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.523218"
                                 y3="-2.347498"
                                 z3="1.040057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.284947"
                                 y3="-2.008142"
                                 z3="0.988182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.751545"
                                 y3="1.610661"
                                 z3="0.988133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.655632"
                                 y3="-0.125887"
                                 z3="1.412186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.452272"
                                 y3="1.032882"
                                 z3="2.075549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.673072"
                                 y3="-3.778172"
                                 z3="-0.66713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.454989"
                                 y3="-2.704745"
                                 z3="-1.416338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.204441"
                                 y3="-2.327819"
                                 z3="-1.568996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.114579"
                                 y3="-0.766867"
                                 z3="-0.45732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.934045"
                                 y3="-0.797754"
                                 z3="1.331672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.536498"
                                 y3="0.71002"
                                 z3="0.514318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 4.279436 0.000000 2.332809 2.906348 0.000000 4.775419 2.328547 4.439146 0.000000 1.484035 4.688827 3.556932 4.462909 0.000000 2.385957 3.669449 3.570732 2.995860 1.520944 0.000000 3.824349 4.500606 5.014839 3.016739 2.641923 1.503072 0.000000 2.356664 2.380249 2.507328 2.433487 2.357424 1.375338 2.602202 0.000000 2.460407 5.655407 4.550448 5.456008 1.539025 2.579621 3.283584 3.489266 0.000000 1.438962 2.900125 1.237511 3.799537 2.384344 2.359299 3.834252 1.501068 3.480426 0.000000 4.582790 5.181919 5.701188 3.401257 3.468645 2.527174 1.559204 3.426746 4.392168 4.591642 0.000000 3.791015 1.385541 3.207579 1.261356 3.795855 2.529327 3.167808 1.482979 4.832905 2.651952 3.811609 0.000000 5.757370 1.482949 4.261364 2.733294 6.093540 4.934805 5.493312 3.746597 7.036956 4.373407 6.034655 2.429357 0.000000 2.093254 5.432015 4.188791 4.993080 1.108720 2.172941 2.955107 3.086272 2.185280 3.092368 3.300825 4.459421 6.800178 0.000000 4.505071 4.173846 5.303609 2.443052 3.500895 2.145207 1.103054 2.809276 4.027092 4.224267 2.167622 2.875987 4.947502 3.980764 0.000000 4.147415 5.421505 5.684494 4.048479 2.762400 2.148187 1.106134 3.424246 2.897948 4.462052 2.190358 4.149104 6.453216 3.023283 1.794866 0.000000 2.662406 6.415147 4.849958 6.426014 2.168842 3.508040 4.308238 4.287716 1.102313 3.934273 5.269203 5.705832 7.847892 2.519439 5.108015 3.904695 0.000000 3.428197 6.292559 5.516102 5.704276 2.191339 2.914826 3.088778 4.083311 1.104513 4.372680 4.129864 5.307055 7.592594 2.525813 3.858245 2.366736 1.790145 0.000000 2.750114 5.308961 4.422815 5.330016 2.186685 2.807535 3.552733 3.447135 1.103099 3.456225 4.899604 4.643413 6.643829 3.103914 4.027463 3.233913 1.790087 1.797462 0.000000 5.615550 6.007770 6.762477 3.990053 4.404213 3.475472 2.192636 4.408756 5.111128 5.645235 1.103982 4.627487 6.712125 4.218018 2.506687 2.499491 6.008283 4.646858 5.592466 0.000000 4.759800 4.640527 5.441010 2.796313 3.927240 2.804565 2.194925 3.268298 5.069763 4.473905 1.102299 3.328934 5.349875 3.817599 2.483175 3.100922 5.938981 4.989506 5.491108 1.788095 0.000000 4.385580 5.772507 5.771429 4.266811 3.263295 2.796167 2.221584 3.787718 4.241149 4.662676 1.105115 4.461227 6.755670 2.752577 3.103878 2.578339 4.944094 3.980189 4.963712 1.788642 1.796096 0.000000 6.158128 2.131910 4.726132 2.703521 6.425444 5.205136 5.637815 4.084742 7.520955 4.797845 5.892634 2.711726 1.102902 6.985751 5.123445 6.677138 8.343733 8.017611 7.264851 6.527548 5.055298 6.603212 0.000000 6.243422 2.132939 5.003114 2.735088 6.390266 5.125710 5.458859 4.110397 7.169878 4.946298 6.115431 2.739737 1.103123 7.159999 4.727995 6.344989 8.061438 7.619782 6.685030 6.657166 5.518314 6.959597 1.798343 0.000000 6.173090 2.053499 4.356767 3.796272 6.720754 5.713869 6.429508 4.432641 7.626177 4.749332 7.024134 3.301880 1.098190 7.463846 5.935111 7.358333 8.350288 8.283472 7.168304 7.752319 6.348464 7.681726 1.817496 1.817801 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12O4</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="1.491227"
                                 y3="-1.826019"
                                 z3="-0.440713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.514968"
                                 y3="-0.490144"
                                 z3="0.251683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.707085"
                                 y3="-2.575435"
                                 z3="-0.659347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.701212"
                                 y3="1.685582"
                                 z3="0.089964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.159857"
                                 y3="-0.544027"
                                 z3="-0.106366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.028483"
                                 y3="0.451146"
                                 z3="0.100744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.293705"
                                 y3="1.904295"
                                 z3="0.378668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.172019"
                                 y3="-0.201969"
                                 z3="-0.053491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.067236"
                                 y3="-0.758363"
                                 z3="1.118102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.064518"
                                 y3="-1.64234"
                                 z3="-0.403618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.367181"
                                 y3="2.727414"
                                 z3="-0.943525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.500805"
                                 y3="0.44025"
                                 z3="0.091799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.88293"
                                 y3="0.06613"
                                 z3="0.387249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.768553"
                                 y3="-0.260823"
                                 z3="-0.988718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.477963"
                                 y3="2.323378"
                                 z3="0.99158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.245016"
                                 y3="2.014273"
                                 z3="0.932243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.772826"
                                 y3="-1.57904"
                                 z3="0.908994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.648865"
                                 y3="0.15347"
                                 z3="1.342193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.467573"
                                 y3="-1.028905"
                                 z3="2.003562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.597653"
                                 y3="3.781963"
                                 z3="-0.712035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.395471"
                                 y3="2.691779"
                                 z3="-1.462729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.150549"
                                 y3="2.345408"
                                 z3="-1.622999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.137311"
                                 y3="0.671728"
                                 z3="-0.498717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.95135"
                                 y3="0.69667"
                                 z3="1.289812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.530849"
                                 y3="-0.816989"
                                 z3="0.466758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0301564 0.6389635 0.4347354</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= 5253 NPrTT= 26874 LenC2= 4924 LenP2D= 16857.</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= 154 RedAO= T EigKep= 1.02D-03 NBF= 154</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154</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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25.</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">-649.926627860678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-649.713659901860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.212967958819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.103729279814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390069377955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.158482758369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054753478555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.238473351025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079990592655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.248792766626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010319415602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249120141931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327375304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249208851223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088709292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249232554249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023703026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249234415800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001861551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249322733422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088317623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249322813568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249322921522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249322999842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249323019902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249323020870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249323020929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.249323020938</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">-650.249323021</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.472442427292e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.154588824218e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.040227806882e+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=73182100.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       92160 IEndB=       92160 NGot=  2818572288 MDV=  2747252049</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2747252049 LenY=  2747227892</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=  11935 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 2818571880 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=73097392.</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= 11935 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 2.55D+02 8.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 1.51D+02 3.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 5.17D-01 7.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.91D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 2.12D-08 1.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 6.89D-12 2.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 9.13D-16 2.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 354 with 78 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 111.42 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">145.120 13.667 116.263 2.478 2.001 72.878</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">256.674 50.058 226.386 7.464 12.196 113.999</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">PT705.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Sep  4 16:40:36 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-18.81468 -18.80271 -18.76833 -18.75825 -10.04342 -10.03018 -9.98726 -9.96422 -9.95387 -9.94919 -9.92550 -9.91505 -9.90447 -1.01820 -1.00347 -0.94232 -0.93685 -0.78412 -0.72363 -0.70418 -0.66978 -0.61644 -0.58800 -0.56994 -0.52283 -0.50261 -0.47783 -0.44627 -0.43288 -0.42255 -0.41708 -0.41071 -0.39588 -0.38379 -0.37417 -0.37183 -0.36596 -0.35733 -0.35258 -0.34311 -0.33724 -0.32368 -0.31025 -0.30290 -0.26448 -0.26350 -0.24960 -0.23772 -0.22514</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.10861 -0.05190 0.03379 0.04341 0.05436 0.07293 0.08304 0.08732 0.09384 0.10076 0.11948 0.13215 0.13943 0.15007 0.15566 0.15945 0.16678 0.16943 0.17254 0.18088 0.18357 0.19382 0.19538 0.21551 0.21885 0.22360 0.23910 0.24847 0.25999 0.26004 0.26757 0.27434 0.28332 0.30066 0.31037 0.32554 0.33326 0.34449 0.34831 0.36130 0.37656 0.39505 0.40009 0.40534 0.42944 0.44261 0.45249 0.48048 0.50706 0.50930 0.51471 0.54434 0.54814 0.55992 0.60283 0.67372 0.68506 0.71555 0.74238 0.77650 0.77894 0.78791 0.81983 0.83834 0.85297 0.86981 0.87585 0.89128 0.92242 0.93673 0.95555 0.97120 1.03621 1.03838 1.04344 1.06264 1.07180 1.08369 1.09006 1.09859 1.11102 1.13165 1.13429 1.20047 1.21349 1.23481 1.27654 1.36633 1.65317 1.67397 1.73674 1.75645 22.30040 22.49178 22.51744 22.52044 22.56586 22.57646 22.60096 22.64073 22.74074 41.49846 41.50649 41.55169 41.55890</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O 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="25">-0.231884 -0.236932 -0.182586 -0.261336 -0.174586 0.408736 -0.510568 -0.118919 -0.670850 0.148325 -0.682576 0.165065 -0.501423 0.250203 0.259848 0.209320 0.254695 0.211510 0.239645 0.230367 0.258374 0.208781 0.243311 0.239208 0.244271</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.231884 -0.236932 -0.182586 -0.261336 0.075617 0.408736 -0.041400 -0.118919 0.035000 0.148325 0.014947 0.165065 0.225368</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">7.91996182e-01 1.57536619e+00 6.08624712e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.45119532e+02 1.36670472e+01 1.16263313e+02 2.47773124e+00 2.00083742e+00 7.28784176e+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">-8.5715 -0.0002 0.0004 0.0005 5.4239 9.3760 29.7968 62.4475 70.1472</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">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="69">29.4782 62.3946 70.1239 95.1122 114.8355 119.0085 134.9102 172.6189 197.7714 214.1635 256.0638 282.1141 291.7701 318.7063 376.3207 401.3562 424.6093 542.8889 581.3510 631.8074 663.2758 697.2153 735.5397 767.8924 788.0330 839.6101 885.1358 905.4473 945.9420 960.3575 1023.9018 1047.5136 1056.9325 1087.5380 1104.8179 1111.5033 1118.8123 1151.4231 1205.0560 1258.7842 1274.9993 1287.8854 1297.5635 1326.6603 1385.2736 1389.1339 1422.1082 1452.9371 1459.4422 1461.2881 1462.1103 1471.9561 1475.6398 1485.2753 1594.9072 1629.7847 1711.3055 2991.4946 2993.2476 2999.3030 3003.2252 3005.6975 3069.5653 3090.3214 3100.3312 3107.1985 3110.3291 3112.9525 3156.6387</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">4.8872 3.1404 2.8410 1.1688 4.7695 3.5388 3.5798 2.9595 1.1677 1.1616 3.7511 2.8920 3.2220 7.3410 6.1194 5.2439 3.9749 3.9279 7.0498 5.5139 8.6687 4.8450 4.9547 2.4898 2.2937 2.6711 4.0740 5.1519 3.4191 2.8634 1.5534 2.3632 2.0782 2.3183 2.8104 1.2762 2.5160 1.5724 2.0654 1.5315 1.6052 1.7047 1.3384 2.7127 1.2017 1.2333 1.2212 1.0505 1.0544 1.0962 1.0572 1.0451 1.0585 1.0698 8.8377 9.3159 13.0083 1.0384 1.0783 1.0400 1.0567 1.0299 1.0996 1.1005 1.0997 1.1045 1.1014 1.1014 1.1046</array>
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                        z3="-1.568996"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.114579"
                        y3="-0.766867"
                        z3="-0.45732"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.934045"
                        y3="-0.797754"
                        z3="1.331672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.536498"
                        y3="0.71002"
                        z3="0.514318"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.09389999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O4/c1-4-6-5(2)13-9(11)7(6)8(10)12-3/h5H,4H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,13,7,5,6,8,12,10,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.1,11.1/rA:25OOO1O1CC3CC3CC3CC3CHHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s5;s1s3s8;s7;s2s4s8;s2;s5;s7;s7;s9;s9;s9;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
