<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228838</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.43292"
                        y3="0.76215"
                        z3="-1.08309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.40399"
                        y3="-0.1923"
                        z3="0.67242"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.34701"
                        y3="-0.47421"
                        z3="-1.5718"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.74179"
                        y3="-0.24423"
                        z3="-0.28761"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.36563"
                        y3="0.98042"
                        z3="0.37542"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.36809"
                        y3="-1.62269"
                        z3="-0.26785"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4730"
                        y3="2.11743"
                        z3="0.78729"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.68015"
                        y3="0.86941"
                        z3="1.09187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.7534"
                        y3="-0.30285"
                        z3="-0.53851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08174"
                        y3="-2.3418"
                        z3="1.04422"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.86607"
                        y3="-0.24291"
                        z3="0.67251"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.42864"
                        y3="1.08176"
                        z3="0.20135"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.46224"
                        y3="-1.53183"
                        z3="-0.4385"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.9928"
                        y3="-2.21436"
                        z3="-1.13139"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.01239"
                        y3="2.90371"
                        z3="1.32771"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.00578"
                        y3="2.59197"
                        z3="-0.08976"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.34274"
                        y3="1.76026"
                        z3="1.43755"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.25558"
                        y3="1.80276"
                        z3="1.00868"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.53333"
                        y3="0.65715"
                        z3="2.15886"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.31527"
                        y3="0.07442"
                        z3="0.67519"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.56089"
                        y3="-1.83983"
                        z3="1.89349"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.00468"
                        y3="-2.37658"
                        z3="1.25971"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.44733"
                        y3="-3.37473"
                        z3="1.01852"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.18772"
                        y3="-1.08922"
                        z3="0.03953"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.06678"
                        y3="-0.44945"
                        z3="1.73938"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.51888"
                        y3="1.11704"
                        z3="0.31233"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.00661"
                        y3="1.92516"
                        z3="0.76116"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.20188"
                        y3="1.25185"
                        z3="-0.8630"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C9H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09449999999998</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/C9H16O3/c1-5-9(7(10)11-6-2)8(3,4)12-9/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,7,8,6,11,9,5,4,3,2,1/E:(3,4)/CRV:7.3,10.1/rA:28OOO1CCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s2s3s4;s6;s2;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/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-26805.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=000228838.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228838</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 5 9 11 9 5 6 9 7 8 10 13 14 15 16 17 18 19 20 21 22 23 12 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4571 1.4763 1.3791 1.463 1.2039 1.526 1.5142 1.5172 1.5031 1.5012 1.5234 1.1111 1.112 1.096 1.1012 1.1027 1.0996 1.0978 1.0995 1.0967 1.099 1.096 1.5143 1.1047 1.1051 1.0964 1.0967 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 1 1 5 5 6 1 1 4 4 7 4 4 4 10 10 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 3 6 6 6 21 21 22 2 2 2 12 12 24 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">11 6 9 6 9 9 7 8 7 8 8 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">117.9535 116.0837 113.8173 123.7686 120.3805 111.9993 114.1821 114.8759 118.906 120.3973 116.4352 111.2985 109.3214 109.5512 110.8539 110.7462 104.8669 112.6771 111.0815 110.8493 106.9993 107.7996 107.1799 111.06 111.1651 112.2348 107.9167 106.4251 107.8056 122.1699 108.4571 129.2967 111.6403 111.5959 111.2223 106.9073 107.6849 107.5585 109.9373 108.5091 100.8386 112.5632 113.3537 110.9233 111.4721 111.7721 111.0541 107.8315 107.3112 107.174</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">11 11 9 9 9 6 6 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 4 4 4 13 13 13 14 14 14 2 2 2 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 9 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 4 12 24 25 7 8 7 8 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-2.0808 -179.1805 -76.9386 46.5563 163.1417 -155.4679 0.5268 0.6433 156.638 150.1343 27.3434 -87.0523 81.0545 -41.7365 -156.1321 -76.8105 160.3986 46.0029 -126.8067 56.366 -59.6796 123.493 99.0311 -77.7963 -119.3718 0.6719 119.721 175.1366 -64.8196 54.2294 18.2077 138.2514 -102.6995 81.5603 -158.2685 -37.4362 147.7075 -92.1213 28.7109 -55.7284 64.4428 -174.725 -65.4513 54.1227 174.2401 56.4547 176.0287 -63.8539 172.4243 -68.0017 52.1157 -172.747 -51.9873 67.6462 66.1618 -173.0785 -53.445 -60.7535 60.0062 179.6397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 5242 LenP2D= 17954.</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= 152 RedAO= T EigKep= 1.87D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 13 out of a maximum of 148</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="78">0.00107 0.00178 0.00422 0.00544 0.00573 0.00594 0.00829 0.01995 0.02159 0.02419 0.03448 0.03550 0.04833 0.04881 0.05111 0.05527 0.05567 0.05624 0.05643 0.05667 0.05822 0.05896 0.05945 0.05979 0.08621 0.11679 0.12409 0.13380 0.13750 0.14279 0.15822 0.15912 0.15967 0.16000 0.16003 0.16008 0.16023 0.16027 0.16105 0.16155 0.16459 0.16578 0.18030 0.20768 0.21169 0.22392 0.23294 0.24737 0.25545 0.26449 0.27491 0.28701 0.30218 0.30321 0.30967 0.31674 0.31975 0.32397 0.32444 0.32787 0.33147 0.33208 0.33383 0.33557 0.33598 0.33693 0.33773 0.33868 0.33944 0.34045 0.34078 0.34111 0.34233 0.35750 0.36560 0.37990 0.50231 0.94893</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.76674817D-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">0.00104724 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000082 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">2.84956 2.89928 2.64594 2.83426 2.36053 2.85919 2.89623 2.87691 2.87604 2.87352 2.92122 2.08679 2.09216 2.08830 2.08297 2.08843 2.08873 2.08987 2.08054 2.08795 2.08578 2.08767 2.89345 2.08704 2.08173 2.08987 2.08591 2.08373 2.02845 2.01228 1.98609 2.15490 2.08633 1.96592 1.98158 2.00559 2.09569 2.11858 2.00124 1.98464 1.88274 1.88522 1.92808 1.92434 1.85348 1.91867 1.94266 1.92950 1.88611 1.89424 1.89139 1.91100 1.92452 1.96691 1.88176 1.88206 1.89522 2.15727 1.92505 2.19912 1.94043 1.94674 1.92533 1.87648 1.88554 1.88705 1.93504 1.89281 1.80499 1.94115 1.95846 1.92601 1.91269 1.93760 1.93307 1.88752 1.88690 1.90478 -0.01484 -3.09621 -1.46148 0.67447 2.71934 -2.72600 0.00806 -0.02400 2.71006 2.67022 0.52545 -1.47116 1.43522 -0.70956 -2.70617 -1.29359 2.84482 0.84822 -2.36851 0.83510 -1.16417 2.03943 1.58260 -1.49699 -1.48017 0.60903 2.71206 -2.64925 -0.56005 1.54298 0.87385 2.96305 -1.21711 1.27257 -2.94291 -0.82204 2.45812 -1.75736 0.36351 -1.07047 0.99723 3.11810 -1.07170 1.02259 3.12005 1.04800 -3.14089 -1.04343 3.09132 -1.09758 0.99988 -3.05855 -0.97466 1.14434 1.11707 -3.08223 -0.96323 -1.04996 1.03393 -3.13026</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00001 0.00005 0.00002 0.00004 0.00003 0.00002 -0.00001 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00010 0.00031 -0.00009 0.00016 0.00000 0.00006 -0.00007 0.00011 -0.00006 -0.00010 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00006 0.00001 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00006 -0.00006 -0.00018 0.00019 -0.00005 0.00000 -0.00002 -0.00016 0.00017 0.00008 0.00002 0.00001 -0.00005 -0.00003 -0.00005 -0.00002 0.00011 0.00016 -0.00002 -0.00020 -0.00004 0.00013 0.00012 -0.00014 -0.00006 -0.00004 -0.00001 0.00010 -0.00008 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00017 -0.00002 -0.00003 0.00003 0.00010 0.00007 0.00018 0.00002 -0.00012 0.00008 -0.00011 -0.00006 0.00005 0.00014 -0.00070 -0.00077 -0.00072 -0.00004 -0.00002 -0.00013 -0.00011 0.00002 0.00001 0.00005 -0.00006 -0.00007 -0.00003 0.00010 0.00009 0.00013 -0.00042 -0.00033 -0.00038 -0.00029 -0.00050 -0.00042 -0.00089 -0.00085 -0.00073 -0.00082 -0.00078 -0.00066 -0.00077 -0.00073 -0.00061 0.00229 0.00236 0.00234 0.00221 0.00228 0.00226 0.00219 0.00226 0.00224 0.00018 0.00019 0.00020 0.00023 0.00025 0.00026 0.00012 0.00014 0.00015 -0.00057 -0.00034 -0.00048 -0.00046 -0.00022 -0.00037 -0.00065 -0.00042 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">-0.00007 0.00003 0.00007 0.00004 0.00001 0.00004 0.00000 0.00006 -0.00005 0.00005 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00007 -0.00006 0.00005 -0.00004 0.00004 0.00000 -0.00002 -0.00005 0.00009 -0.00002 0.00021 -0.00001 -0.00011 0.00000 -0.00006 -0.00005 -0.00004 -0.00002 0.00007 -0.00005 -0.00004 0.00007 0.00011 -0.00009 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00005 0.00005 0.00003 0.00006 -0.00003 -0.00004 0.00000 -0.00002 -0.00005 -0.00005 0.00012 -0.00001 0.00004 -0.00004 -0.00009 0.00001 0.00006 0.00004 -0.00001 0.00000 0.00032 0.00037 0.00053 0.00045 0.00044 -0.00009 -0.00001 0.00006 0.00013 0.00050 0.00036 0.00048 0.00049 0.00036 0.00048 0.00038 0.00024 0.00036 -0.00059 -0.00054 -0.00060 -0.00055 -0.00046 -0.00042 0.00062 0.00052 0.00065 0.00068 0.00058 0.00071 0.00058 0.00048 0.00061 0.00054 0.00054 0.00045 0.00050 0.00051 0.00041 0.00057 0.00057 0.00048 0.00042 0.00043 0.00042 0.00056 0.00056 0.00056 0.00045 0.00046 0.00046 -0.00018 -0.00019 -0.00015 -0.00008 -0.00009 -0.00004 -0.00005 -0.00006 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00003 0.00034 -0.00003 0.00021 0.00001 0.00010 -0.00007 0.00017 -0.00011 -0.00005 0.00005 -0.00001 0.00001 0.00004 0.00000 0.00005 0.00002 0.00003 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00010 -0.00012 -0.00001 -0.00021 0.00022 -0.00005 -0.00002 -0.00007 -0.00007 0.00015 0.00029 0.00002 -0.00009 -0.00004 -0.00009 -0.00011 -0.00006 0.00009 0.00023 -0.00007 -0.00024 0.00003 0.00024 0.00003 -0.00011 -0.00007 -0.00005 -0.00005 0.00008 -0.00012 0.00003 0.00002 0.00006 -0.00005 -0.00003 0.00000 -0.00001 -0.00022 -0.00006 0.00008 0.00002 0.00014 0.00003 0.00009 0.00003 -0.00007 0.00012 -0.00012 -0.00005 0.00037 0.00050 -0.00017 -0.00033 -0.00028 -0.00012 -0.00003 -0.00007 0.00003 0.00052 0.00037 0.00053 0.00044 0.00029 0.00045 0.00048 0.00033 0.00049 -0.00100 -0.00087 -0.00098 -0.00084 -0.00097 -0.00083 -0.00027 -0.00033 -0.00008 -0.00014 -0.00020 0.00005 -0.00019 -0.00025 0.00000 0.00283 0.00291 0.00279 0.00271 0.00279 0.00268 0.00276 0.00284 0.00272 0.00060 0.00062 0.00062 0.00079 0.00081 0.00082 0.00058 0.00060 0.00060 -0.00076 -0.00053 -0.00063 -0.00054 -0.00031 -0.00041 -0.00070 -0.00048 -0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">2.84959 2.89962 2.64591 2.83447 2.36055 2.85929 2.89616 2.87709 2.87593 2.87347 2.92127 2.08679 2.09217 2.08834 2.08296 2.08848 2.08875 2.08990 2.08054 2.08796 2.08579 2.08768 2.89341 2.08702 2.08173 2.08987 2.08591 2.08379 2.02845 2.01218 1.98597 2.15489 2.08612 1.96614 1.98153 2.00558 2.09562 2.11851 2.00139 1.98493 1.88276 1.88513 1.92803 1.92425 1.85337 1.91861 1.94275 1.92973 1.88604 1.89400 1.89142 1.91124 1.92455 1.96680 1.88169 1.88201 1.89517 2.15735 1.92493 2.19915 1.94045 1.94680 1.92529 1.87646 1.88553 1.88704 1.93482 1.89275 1.80507 1.94117 1.95861 1.92604 1.91278 1.93763 1.93300 1.88764 1.88678 1.90473 -0.01447 -3.09570 -1.46165 0.67414 2.71907 -2.72613 0.00803 -0.02407 2.71009 2.67074 0.52582 -1.47062 1.43565 -0.70927 -2.70572 -1.29311 2.84515 0.84871 -2.36951 0.83423 -1.16515 2.03859 1.58163 -1.49782 -1.48044 0.60870 2.71198 -2.64939 -0.56025 1.54303 0.87366 2.96280 -1.21710 1.27540 -2.94001 -0.81925 2.46084 -1.75457 0.36619 -1.06772 1.00006 3.12082 -1.07111 1.02321 3.12067 1.04880 -3.14008 -1.04262 3.09189 -1.09698 1.00048 -3.05930 -0.97519 1.14371 1.11653 -3.08254 -0.96364 -1.05067 1.03345 -3.13084</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">0.000050 0.000012 0.004592 0.001047</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">-1.268113e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 5 9 11 9 5 6 9 7 8 10 13 14 15 16 17 18 19 20 21 22 23 12 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5079 1.5342 1.4002 1.4998 1.2491 1.513 1.5326 1.5224 1.5219 1.5206 1.5458 1.1043 1.1071 1.1051 1.1023 1.1051 1.1053 1.1059 1.101 1.1049 1.1037 1.1047 1.5311 1.1044 1.1016 1.1059 1.1038 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">9 1 1 5 5 6 1 1 4 4 7 4 4 4 10 10 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 3 6 6 6 21 21 22 2 2 2 12 12 24 11 11 11 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">11 6 9 6 9 9 7 8 7 8 8 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">116.2218 115.2951 113.7946 123.4664 119.538 112.6387 113.5364 114.9121 120.074 121.3857 114.6626 113.7115 107.8731 108.0154 110.4707 110.2566 106.1964 109.9317 111.3061 110.5522 108.0659 108.5318 108.3684 109.4922 110.2671 112.6958 107.8169 107.8341 108.5882 123.6022 110.2973 126.0002 111.1784 111.5401 110.3136 107.5146 108.0334 108.12 110.8698 108.4502 103.4182 111.2195 112.2118 110.3523 109.5891 111.0166 110.7565 108.1471 108.1116 109.1358</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">11 11 9 9 9 6 6 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 1 1 1 4 4 4 8 8 8 1 1 1 4 4 4 7 7 7 4 4 4 13 13 13 14 14 14 2 2 2 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 9 11 11 11 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 4 12 24 25 7 8 7 8 10 13 14 10 13 14 10 13 14 2 3 2 3 2 3 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 26 27 28 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">-0.8505 -177.3996 -83.7366 38.6441 155.8069 -156.1886 0.4616 -1.3751 155.275 152.9926 30.1061 -84.291 82.2318 -40.6547 -155.0519 -74.1171 162.9964 48.5992 -135.7053 47.8475 -66.702 116.8508 90.676 -85.7712 -84.8074 34.895 155.3897 -151.7907 -32.0883 88.4064 50.0677 169.7701 -69.7352 72.9129 -168.6166 -47.0994 140.8401 -100.6894 20.8278 -61.3336 57.1369 178.654 -61.4042 58.5899 178.7654 60.0463 -179.9597 -59.7842 177.1194 -62.8865 57.289 -175.2418 -55.8437 65.5659 64.0034 -176.5985 -55.1889 -60.1584 59.2397</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.432919"
                                 y3="0.762152"
                                 z3="-1.083086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.403987"
                                 y3="-0.1923"
                                 z3="0.672422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.347008"
                                 y3="-0.474209"
                                 z3="-1.571795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.741789"
                                 y3="-0.244231"
                                 z3="-0.287605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.365625"
                                 y3="0.980424"
                                 z3="0.375418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.368091"
                                 y3="-1.622685"
                                 z3="-0.267848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.473004"
                                 y3="2.11743"
                                 z3="0.787292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.680153"
                                 y3="0.869408"
                                 z3="1.091867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.753401"
                                 y3="-0.302854"
                                 z3="-0.538513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.081743"
                                 y3="-2.341796"
                                 z3="1.044217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.86607"
                                 y3="-0.242912"
                                 z3="0.672514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.428644"
                                 y3="1.081763"
                                 z3="0.201345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.462239"
                                 y3="-1.53183"
                                 z3="-0.438495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.992801"
                                 y3="-2.214364"
                                 z3="-1.131391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.012393"
                                 y3="2.903713"
                                 z3="1.327706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.005779"
                                 y3="2.591968"
                                 z3="-0.089757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.342739"
                                 y3="1.760262"
                                 z3="1.43755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.255576"
                                 y3="1.802759"
                                 z3="1.00868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.533331"
                                 y3="0.657154"
                                 z3="2.158858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.31527"
                                 y3="0.074415"
                                 z3="0.675191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.560893"
                                 y3="-1.839825"
                                 z3="1.893492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.004679"
                                 y3="-2.37658"
                                 z3="1.259711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.447328"
                                 y3="-3.374729"
                                 z3="1.018516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.187716"
                                 y3="-1.089223"
                                 z3="0.039534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.066776"
                                 y3="-0.449452"
                                 z3="1.739382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.51888"
                                 y3="1.117044"
                                 z3="0.31233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.006613"
                                 y3="1.925155"
                                 z3="0.761161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.201878"
                                 y3="1.251845"
                                 z3="-0.862995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09449999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O3/c1-5-9(7(10)11-6-2)8(3,4)12-9/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,7,8,6,11,9,5,4,3,2,1/E:(3,4)/CRV:7.3,10.1/rA:28OOO1CCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s2s3s4;s6;s2;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.469989 0.000000 3.081464 2.262571 0.000000 1.457140 2.351319 2.462744 0.000000 1.476281 3.022291 3.642248 1.525959 0.000000 2.521163 3.257994 3.223513 1.514193 2.681413 0.000000 2.501305 2.978446 3.948965 2.608657 1.503062 3.987852 0.000000 2.509485 4.240679 5.011829 2.626859 1.501202 3.127437 2.553788 0.000000 2.492146 1.379075 1.203912 1.517229 2.640520 2.513154 3.019868 3.977641 0.000000 3.779317 3.307177 4.028676 2.507807 3.400739 1.523362 4.507912 3.587341 3.167029 0.000000 4.751167 1.462959 2.719921 3.733427 4.414981 4.551502 4.090697 5.672187 2.435888 4.486502 0.000000 5.038523 2.438111 3.146154 4.403390 4.798498 5.526558 4.079068 6.177016 3.101851 5.724926 1.514349 0.000000 2.595641 4.239833 4.112578 2.154211 2.859447 1.111096 4.333210 2.855773 3.443941 2.181799 5.593436 6.476324 0.000000 3.009266 3.617607 2.949034 2.157871 3.551921 1.112040 4.766128 4.159289 2.656049 2.181151 4.693781 5.673607 1.762159 0.000000 3.251929 3.981656 5.038277 3.548522 2.175009 4.812545 1.096006 2.641106 4.108877 5.253622 5.037162 4.930619 4.989545 5.678226 0.000000 2.524214 3.212554 3.664411 2.936814 2.159315 4.432935 1.101227 3.393483 3.026174 5.175483 4.106716 3.763073 4.812642 5.015979 1.766255 0.000000 3.240801 2.350355 3.880409 2.858383 2.157494 4.156880 1.102652 3.170330 2.886159 4.360131 3.311372 3.392841 4.714373 4.917395 1.776493 1.773659 0.000000 2.963178 5.079848 5.746931 3.491368 2.156193 4.114096 2.809046 1.099625 4.785322 4.680187 6.463151 6.771294 3.720643 5.083044 2.519077 3.520028 3.624032 0.000000 3.425220 4.293430 5.500435 3.163432 2.156084 3.527655 2.873769 1.097761 4.358903 3.513294 5.672113 6.289459 3.397491 4.630830 2.837445 3.897216 3.163686 1.776783 0.000000 2.666039 4.726789 5.204495 2.766101 2.170675 2.749723 3.502135 1.099548 4.262569 3.311027 6.189480 6.835178 2.132600 3.727749 3.705934 4.227996 4.099305 1.761236 1.775466 0.000000 3.955588 3.604978 4.725358 2.823834 3.208813 2.180760 4.250535 3.038962 3.692274 1.096735 4.861987 6.024493 2.519017 3.100472 4.808546 5.098279 4.097844 4.113789 2.692760 2.868172 0.000000 4.168957 2.664644 3.669264 2.735769 3.728756 2.181900 4.542976 4.209842 2.847566 1.098961 3.624712 4.986781 3.104369 2.592309 5.376021 5.148547 4.155212 5.300776 4.050443 4.160415 1.763969 0.000000 4.640121 4.286914 4.788637 3.464644 4.403136 2.175010 5.582704 4.420174 4.087048 1.096022 5.341666 6.656064 2.559141 2.484983 6.301079 6.237612 5.454178 5.484181 4.328494 3.937470 1.770427 1.770794 0.000000 5.102757 2.094447 2.522465 4.032622 5.012900 4.597221 4.923681 6.274992 2.622671 4.561426 1.104700 2.190299 5.687390 4.484833 5.936652 4.875069 4.262383 7.128732 6.346002 6.636787 5.152655 3.652055 5.259808 0.000000 5.448079 1.992335 3.731234 4.319254 4.852950 5.007344 4.474975 5.931767 3.249923 4.612421 1.105056 2.200256 6.040256 5.276023 5.296491 4.694314 3.520556 6.751186 5.723787 6.491337 4.834481 3.657560 5.427157 1.820279 0.000000 6.123483 3.398030 4.017808 5.466958 5.886429 6.519137 5.113244 7.245349 4.113256 6.623157 2.170482 1.096438 7.504418 6.600094 5.900691 4.775941 4.372643 7.835641 7.304440 7.911552 6.943111 5.793576 7.501357 2.591144 2.568851 0.000000 4.946036 2.657047 3.735495 4.456082 4.489742 5.725737 3.485023 5.793382 3.424929 5.916219 2.174425 1.096729 6.580141 6.059099 4.175040 3.200501 2.753346 6.268274 5.852552 6.587779 6.026554 5.274595 6.927669 3.104838 2.568909 1.772412 0.000000 4.665789 2.770464 2.631008 4.256974 4.740192 5.431550 4.120369 6.210156 2.918461 5.907717 2.169067 1.101440 6.325446 5.448116 5.028709 3.561305 3.704817 6.745768 6.509829 6.798939 6.311944 5.287093 6.823517 2.509055 3.112078 1.770326 1.768999 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="152">1.13263 0.85898 0.96875 0.96864 1.25590 1.10040 0.99533 0.42055 0.30599 0.27870 1.13236 0.85929 0.94758 0.88890 1.03309 1.24956 1.15625 0.21354 0.47532 0.31194 1.13245 0.85920 0.97489 0.83550 1.25041 1.01784 1.14418 0.35302 0.35253 0.25661 1.17433 0.81378 0.75632 0.49243 0.85770 0.86564 0.84527 0.00381 -0.11598 0.03456 1.17442 0.81391 0.76391 0.43712 0.91278 0.89094 0.73174 -0.01488 -0.02030 -0.00373 1.17424 0.81416 0.72377 0.66597 0.91788 0.86485 0.89939 0.19883 0.10403 0.12673 1.17417 0.81425 0.72416 0.72353 0.91901 0.89197 0.93810 0.20483 0.16460 0.24000 1.17418 0.81426 0.72649 0.70231 0.88417 0.93760 0.92145 0.16269 0.24337 0.20858 1.17454 0.81372 0.80517 0.26558 0.92414 0.73757 0.81928 0.05627 0.18061 0.08481 1.17420 0.81437 0.72415 0.68561 0.93136 0.91621 0.87888 0.23066 0.20497 0.14454 1.17441 0.81420 0.75243 0.59053 0.67121 0.94223 0.97661 0.04524 0.11077 0.18347 1.17419 0.81438 0.72733 0.67358 0.92326 0.87472 0.93869 0.20571 0.12503 0.22700 0.50947 0.26826 0.50959 0.25396 0.51354 0.26265 0.50711 0.24506 0.50586 0.24109 0.51023 0.25778 0.51046 0.26717 0.51197 0.25453 0.51504 0.25570 0.51275 0.25221 0.51426 0.26574 0.51162 0.25978 0.51550 0.26591 0.51059 0.26499 0.51173 0.26091 0.50817 0.23114</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7432 -0.2119 3.7295</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8087</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.0450 -69.4951 -80.3151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.1565 -0.1830 1.7769</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5734 2.1233 -8.6967 -2.1565 -0.1830 1.7769</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-11.1769 -7.6574 -24.3277 6.3116 -2.4197 3.5210 5.4132 -2.4131 -11.3572 7.5433</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1574.7529 -805.2657 -436.2668 41.6889 -58.4674 47.3736 -13.2905 -53.1755 -21.5342 -406.4326 -363.2463 -210.8668 -2.9943 -10.8935 8.6038</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="1.539053"
                                 y3="0.748228"
                                 z3="-1.158209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.426546"
                                 y3="-0.249229"
                                 z3="0.652417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.272035"
                                 y3="-0.295513"
                                 z3="-1.677967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.777245"
                                 y3="-0.22665"
                                 z3="-0.296181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.41362"
                                 y3="0.982943"
                                 z3="0.352763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.371782"
                                 y3="-1.637222"
                                 z3="-0.220471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.562273"
                                 y3="2.19246"
                                 z3="0.711313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.716677"
                                 y3="0.871743"
                                 z3="1.128588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.722478"
                                 y3="-0.236101"
                                 z3="-0.557785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.028445"
                                 y3="-2.38718"
                                 z3="1.086939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.921084"
                                 y3="-0.320718"
                                 z3="0.548872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.520078"
                                 y3="1.071665"
                                 z3="0.332335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.466153"
                                 y3="-1.550617"
                                 z3="-0.340034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.009683"
                                 y3="-2.208901"
                                 z3="-1.096707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.1796"
                                 y3="3.108673"
                                 z3="0.68546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.270308"
                                 y3="2.321095"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.139626"
                                 y3="2.08222"
                                 z3="1.726482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.346978"
                                 y3="1.75531"
                                 z3="0.919465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.514617"
                                 y3="0.84987"
                                 z3="2.215665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.295099"
                                 y3="-0.026019"
                                 z3="0.861006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.428147"
                                 y3="-1.855222"
                                 z3="1.969011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.062456"
                                 y3="-2.484419"
                                 z3="1.223829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.464769"
                                 y3="-3.402013"
                                 z3="1.072856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.181803"
                                 y3="-1.001473"
                                 z3="-0.280785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.223489"
                                 y3="-0.758764"
                                 z3="1.513339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.623996"
                                 y3="1.006426"
                                 z3="0.344707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.20772"
                                 y3="1.765694"
                                 z3="1.131816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.211874"
                                 y3="1.482215"
                                 z3="-0.643537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09449999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O3/c1-5-9(7(10)11-6-2)8(3,4)12-9/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,7,8,6,11,9,5,4,3,2,1/E:(3,4)/CRV:7.3,10.1/rA:28OOO1CCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s2s3s4;s6;s2;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.614978 0.000000 3.043313 2.335960 0.000000 1.507923 2.399384 2.472574 0.000000 1.534230 3.110399 3.601535 1.513016 0.000000 2.568599 3.243315 3.303671 1.532618 2.682464 0.000000 2.556368 3.149717 3.906834 2.629325 1.521933 4.023678 0.000000 2.575169 4.318520 5.014884 2.645341 1.520601 3.150176 2.561223 0.000000 2.538490 1.400170 1.249140 1.522398 2.622609 2.542212 3.026401 3.987350 0.000000 3.890011 3.284300 4.160767 2.577598 3.470605 1.545846 4.618605 3.670482 3.224591 0.000000 4.893832 1.499825 2.771067 3.794812 4.530744 4.555630 4.298399 5.791578 2.462868 4.489828 0.000000 5.284045 2.496015 3.311221 4.532950 4.934537 5.619070 4.250341 6.290556 3.213897 5.763861 1.531148 0.000000 2.610289 4.222756 4.164060 2.146443 2.829615 1.104284 4.329054 2.843843 3.455825 2.191596 5.596885 6.569885 0.000000 3.004767 3.582591 3.033999 2.150392 3.528738 1.107123 4.779235 4.166069 2.680066 2.190992 4.660911 5.772608 1.768388 0.000000 3.016625 4.250717 4.815058 3.499985 2.164297 4.835407 1.105082 2.750058 4.043646 5.512570 5.347428 5.134303 4.941239 5.610845 0.000000 2.662769 2.892824 3.266097 2.770632 2.179528 4.291103 1.102259 3.506459 2.656202 5.003492 3.782391 3.497453 4.753351 4.833542 1.786523 0.000000 3.472661 3.007019 4.385963 3.135061 2.172227 4.375280 1.105148 2.909282 3.366855 4.601581 4.065565 4.044539 4.783379 5.209713 1.794123 1.789992 0.000000 2.932497 5.184210 5.682236 3.465472 2.157679 4.087803 2.826483 1.105307 4.765339 4.750144 6.613308 6.925933 3.645730 5.024228 2.565907 3.774831 3.323440 0.000000 3.513557 4.380015 5.550766 3.238322 2.168019 3.664213 2.806647 1.105912 4.398880 3.736472 5.804767 6.325636 3.506606 4.753179 3.037431 3.850611 2.720031 1.786835 0.000000 2.785746 4.731518 5.232372 2.778295 2.194602 2.732163 3.523122 1.100976 4.265914 3.280830 6.230987 6.923224 2.110461 3.717625 3.785821 4.354482 3.892393 1.783043 1.792047 0.000000 4.070596 3.530142 4.798345 2.864789 3.266137 2.201030 4.326115 3.130968 3.692077 1.104894 4.825692 5.977483 2.549888 3.114294 5.133179 4.919487 4.150006 4.221304 2.925539 2.838867 0.000000 4.323071 2.680173 3.830772 2.848342 3.867836 2.204719 4.746173 4.358495 2.943589 1.103749 3.648139 5.039409 3.116331 2.571047 5.754583 4.963131 4.598662 5.449054 4.329265 4.177146 1.781315 0.000000 4.712501 4.298431 4.970660 3.525603 4.443983 2.189938 5.678321 4.453692 4.179238 1.104745 5.385595 6.738758 2.535093 2.517463 6.528432 6.075720 5.679792 5.492197 4.526224 3.846079 1.788015 1.788068 0.000000 5.110558 2.125480 2.469354 4.034185 5.045512 4.598146 5.020316 6.347230 2.590522 4.638646 1.104415 2.188207 5.674898 4.437585 6.070319 4.426668 4.956831 7.187867 6.489140 6.648718 5.200202 3.767402 5.402366 0.000000 5.664804 2.056652 3.769245 4.423052 5.087559 4.989419 4.866720 6.171885 3.289041 4.573019 1.101603 2.198455 6.036062 5.180249 5.918585 4.527190 4.407626 7.060050 6.000570 6.591999 4.800789 3.613009 5.400051 1.810946 0.000000 6.348905 3.448919 4.125761 5.577152 6.037666 6.577055 5.332773 7.383636 4.192876 6.634573 2.168618 1.105914 7.568193 6.644873 6.182013 4.560857 5.075306 8.026681 7.381381 8.002785 6.888818 5.810895 7.552323 2.550063 2.538309 0.000000 5.367616 2.731725 3.986268 4.678521 4.751463 5.863476 3.817303 5.991463 3.610868 5.932408 2.185200 1.103818 6.734767 6.208881 4.609924 3.196357 3.414460 6.558145 5.895643 6.750572 5.941648 5.288158 6.967124 3.106981 2.553174 1.789376 0.000000 4.834762 2.804424 2.827249 4.353613 4.757843 5.560554 4.072377 6.217782 3.026063 5.995587 2.181047 1.102664 6.444390 5.625943 4.867920 3.125912 4.148439 6.748044 6.431765 6.846832 6.284400 5.398155 6.976580 2.510219 3.110343 1.788041 1.797848 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2440981 0.6666556 0.5715516</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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 5231 LenP2D= 17835.</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= 152 RedAO= T EigKep= 1.87D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</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">-577.119813135016</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.232465574782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112652439766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.312710624586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080245049804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.753942916568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.558767708018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.393086289940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639143373372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.436694171751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043607881811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.446844256863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010150085113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447153250595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308993731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447173750435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020499840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447178188421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004437987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187209155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009020733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187541671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187442902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000098769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187638739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187655597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187655868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187655907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.447187655913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-577.447187656</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">5.753409731850e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.913316656644e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.783401519868e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.92398340e-01 -8.33504532e-02 1.46730310e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013795703 0.013864956 -0.038522516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011047146 0.000110832 0.017674928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026034298 -0.010861076 -0.065435477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003348453 -0.004640902 0.002038369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006273359 -0.008175634 0.009463214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008765865 -0.005271590 -0.007453259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011765952 0.009426646 0.006955910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009944745 -0.004006025 0.002706200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028598121 0.009843958 0.051785419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002256087 -0.006832344 0.005985402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005052305 -0.006369390 0.008110024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004272566 0.007063045 -0.007674366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799488 0.001157634 0.001469968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001079128 0.002545239 0.002075183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005245820 0.002699959 0.002009727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480445 -0.001036906 -0.002893536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000627584 0.000521354 0.001398546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045471 0.004438169 -0.000441822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001305350 0.000378076 0.005261487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000108679 -0.001987966 -0.000639064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002577018 0.002991670 0.003561540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003634672 -0.000392029 0.000340928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002205350 -0.005459336 -0.000072130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003087716 0.000587948 0.000220441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006774109 -0.000187045 -0.003096129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005726466 -0.001207566 0.001588086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001794346 0.002303612 0.004991918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000134544 -0.001505291 -0.001408991</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.065435477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012180931</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459951117983</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968557597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017439614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968377001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000180596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968596994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968600838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968602097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968602389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968602402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459968602394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-577.459968602</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.746762389392e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.887272086912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.657879713089e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">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="152">-18.809275 -18.764608 -18.764273 -10.030324 -9.968163 -9.966718 -9.960733 -9.907156 -9.897943 -9.896562 -9.892581 -9.889845 -1.010047 -0.955852 -0.932370 -0.721633 -0.701986 -0.700261 -0.640318 -0.626926 -0.586796 -0.550265 -0.522864 -0.486771 -0.449489 -0.433915 -0.423795 -0.404761 -0.398822 -0.392800 -0.383619 -0.376823 -0.367053 -0.358006 -0.348679 -0.345112 -0.343675 -0.330430 -0.328154 -0.314957 -0.308196 -0.298194 -0.291555 -0.259196 -0.258018 -0.230239 -0.209036 -0.054777 0.027378 0.046176 0.067441 0.074716 0.085545 0.091611 0.111857 0.112372 0.119358 0.123868 0.127832 0.139198 0.142864 0.157293 0.159438 0.162645 0.170442 0.171552 0.181392 0.187096 0.188019 0.191625 0.201529 0.212929 0.215213 0.225993 0.239527 0.248001 0.257316 0.273508 0.276246 0.279747 0.288922 0.301749 0.316166 0.319640 0.325374 0.342428 0.354115 0.363103 0.372671 0.399372 0.409966 0.427144 0.429414 0.438580 0.454440 0.476382 0.494798 0.497338 0.510443 0.523410 0.560051 0.574016 0.627384 0.656903 0.716044 0.735030 0.775987 0.807757 0.836245 0.846406 0.848214 0.867055 0.880902 0.900834 0.921618 0.937279 0.958271 0.978891 1.022191 1.035477 1.056094 1.076711 1.086622 1.089345 1.095717 1.104846 1.119271 1.129942 1.145086 1.159115 1.174908 1.199445 1.220794 1.278672 1.300402 1.314073 1.382527 1.665582 1.706046 1.762410 22.354362 22.484993 22.551173 22.574361 22.610160 22.623834 22.641350 22.662268 22.673398 41.512548 41.536266 41.553942</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">29.115677 29.116747 29.117588 15.955174 15.956016 15.958640 15.959681 15.956906 15.956796 15.955488 15.955332 15.957513 2.468246 2.288318 2.819111 1.556642 1.515841 1.506339 1.485235 1.551553 1.567532 1.505722 1.729209 1.631621 1.271169 1.272237 1.335751 1.729191 1.375460 1.426141 1.140913 1.290680 1.275166 1.364865 1.068911 1.254076 1.272656 1.457297 1.142248 1.287331 1.281447 1.806979 1.808174 2.327658 1.839953 2.346002 2.376887 2.334900 2.294160 2.227947 1.971007 1.283399 1.099249 1.220063 1.084033 1.167551 1.053835 1.327911 1.164964 1.153482 1.433558 1.071882 1.084919 1.134324 1.243362 1.159497 1.317185 1.300504 1.143154 1.079829 1.244971 1.230025 1.422443 2.017835 1.253097 1.252390 1.469179 2.030409 1.529820 1.446627 1.881548 1.483012 1.414985 1.814753 1.449957 1.838528 1.949653 2.203642 1.836902 1.919942 1.986521 2.443512 2.482613 2.347307 2.382550 2.430863 1.928628 2.496502 1.911938 2.319171 1.809579 2.006621 2.361533 2.094687 2.340813 2.543691 2.442118 2.637718 2.758275 2.724793 2.700131 2.777208 2.872635 2.945446 2.927910 2.855457 3.079605 2.946552 2.792349 2.838153 2.610330 2.608573 2.590579 2.720207 2.606542 2.632982 2.769288 2.638037 2.634404 2.820937 2.707939 2.908970 2.923726 2.823952 2.631449 3.011342 2.820929 5.329650 5.058135 5.368976 57.418432 57.406006 57.408355 57.404932 57.381142 57.390947 57.397653 57.387932 57.376475 105.848833 105.844415 105.839807</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.746762389392D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1804.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 09:06:14 2018</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.285850 -0.267815 -0.176627 0.272149 0.314086 -0.489855 -0.794612 -0.775093 0.138306 -0.704946 -0.261094 -0.683905 0.222274 0.236450 0.223806 0.247832 0.253055 0.231997 0.222372 0.233506 0.229260 0.235042 0.220003 0.228591 0.218592 0.224423 0.227363 0.260688</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.96672 -9.96073 -9.90716 -9.89794 -9.89656 -9.89258 -9.88985 -1.01005 -0.95585 -0.93237 -0.72163 -0.70199 -0.70026 -0.64032 -0.62693 -0.58680 -0.55026 -0.52286 -0.48677 -0.44949 -0.43392 -0.42379 -0.40476 -0.39882 -0.39280 -0.38362 -0.37682 -0.36705 -0.35801 -0.34868 -0.34511 -0.34368 -0.33043 -0.32815 -0.31496 -0.30820 -0.29819 -0.29156 -0.25920 -0.25802 -0.23024 -0.20904</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.05478 0.02738 0.04618 0.06744 0.07472 0.08554 0.09161 0.11186 0.11237 0.11936 0.12387 0.12783 0.13920 0.14286 0.15729 0.15944 0.16265 0.17044 0.17155 0.18139 0.18710 0.18802 0.19163 0.20153 0.21293 0.21521 0.22599 0.23953 0.24800 0.25732 0.27351 0.27625 0.27975 0.28892 0.30175 0.31617 0.31964 0.32537 0.34243 0.35412 0.36310 0.37267 0.39937 0.40997 0.42714 0.42941 0.43858 0.45444 0.47638 0.49480 0.49734 0.51044 0.52341 0.56005 0.57402 0.62738 0.65690 0.71604 0.73503 0.77599 0.80776 0.83625 0.84641 0.84821 0.86705 0.88090 0.90083 0.92162 0.93728 0.95827 0.97889 1.02219 1.03548 1.05609 1.07671 1.08662 1.08935 1.09572 1.10485 1.11927 1.12994 1.14509 1.15911 1.17491 1.19944 1.22079 1.27867 1.30040 1.31407 1.38253 1.66558 1.70605 1.76241 22.35436 22.48499 22.55117 22.57436 22.61016 22.62383 22.64135 22.66227 22.67340 41.51255 41.53627 41.55394</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                        <array dataType="xsd:string"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9366 -0.3969 4.0959</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2203</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.1282 -68.9420 -81.3326</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3517 0.4993 2.4862</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.3394 2.5256 -9.8650 -1.3517 0.4993 2.4862</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.5795 -9.6492 -18.3343 6.6939 -4.6665 5.0766 4.2835 -3.8398 -10.4824 6.3519</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1613.7678 -826.7461 -454.0249 38.7663 -53.7445 40.5904 -6.6279 -50.7724 -6.6910 -415.8557 -379.4246 -216.7447 -0.6346 -10.9338 5.9458</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">-577.4599686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.43E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.149E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.4566654,1.8777469,-7.3344123,-1.004967,0.3712458,1.8484243</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3684942 -0.1561416 1.6114452</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="1.53905296"
                        y3="0.74822755"
                        z3="-1.15820936">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001746 -0.000027283 -0.000062813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000045314 0.000002221 0.000024134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000007531 -0.000011923 -0.000026576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000036734 -0.000058633 -0.000008711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003432 0.000047944 0.000062612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000006603 0.000044942 0.000032485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013300 -0.000062621 -0.000025321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000013853 0.000007181 -0.000023752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000047558 0.000050305 -0.000010635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006158 -0.000016885 -0.000007339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000044117 -0.000010283 0.000008599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001677 -0.000012656 0.000019409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000111 -0.000009710 -0.000001670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000755 0.000002997 -0.000001021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008058 0.000013306 0.000003094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002249 0.000011604 -0.000008425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003824 0.000026383 0.000008983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000013131 0.000010169 0.000006262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000669 -0.000004385 0.000003624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005775 0.000004260 -0.000002173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002895 0.000009387 0.000011590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004964 -0.000005766 0.000011040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008533 -0.000004525 0.000005764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000157 -0.000004829 0.000006470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003750 -0.000005451 0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002496 -0.000003353 -0.000012774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006127 0.000003008 -0.000000558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000866 0.000004597 -0.000013276</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.42654595"
                        y3="-0.2492292"
                        z3="0.65241744"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.27203462"
                        y3="-0.29551273"
                        z3="-1.67796708"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.77724517"
                        y3="-0.22665035"
                        z3="-0.29618134"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.41361954"
                        y3="0.9829431"
                        z3="0.35276319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.37178163"
                        y3="-1.63722169"
                        z3="-0.22047131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.56227346"
                        y3="2.19245989"
                        z3="0.71131311"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.71667667"
                        y3="0.87174343"
                        z3="1.12858811"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.72247761"
                        y3="-0.2361011"
                        z3="-0.55778507"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.02844544"
                        y3="-2.38717956"
                        z3="1.08693902"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92108385"
                        y3="-0.32071842"
                        z3="0.54887226"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.52007756"
                        y3="1.07166495"
                        z3="0.33233502"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.46615254"
                        y3="-1.55061668"
                        z3="-0.34003399"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0096831"
                        y3="-2.20890064"
                        z3="-1.09670675"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.17960004"
                        y3="3.10867318"
                        z3="0.68546034"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.27030848"
                        y3="2.32109504"
                        z3="0.00051414"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.13962604"
                        y3="2.08221965"
                        z3="1.72648208"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.34697846"
                        y3="1.75531038"
                        z3="0.91946498"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.51461745"
                        y3="0.84987029"
                        z3="2.21566476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.29509861"
                        y3="-0.0260187"
                        z3="0.86100571"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.42814678"
                        y3="-1.85522193"
                        z3="1.96901072"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.06245613"
                        y3="-2.48441931"
                        z3="1.22382946"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.46476853"
                        y3="-3.40201263"
                        z3="1.07285578"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.18180252"
                        y3="-1.00147335"
                        z3="-0.28078499"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.22348947"
                        y3="-0.7587639"
                        z3="1.51333856"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.62399585"
                        y3="1.0064259"
                        z3="0.3447073"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.20771976"
                        y3="1.76569401"
                        z3="1.13181619"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.21187361"
                        y3="1.48221484"
                        z3="-0.6435373"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09449999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16O3/c1-5-9(7(10)11-6-2)8(3,4)12-9/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,7,8,6,11,9,5,4,3,2,1/E:(3,4)/CRV:7.3,10.1/rA:28OOO1CCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s2s3s4;s6;s2;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000228838</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">6-Jan-2018</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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H16O3)]</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="1.53905"
                        y3="0.74823"
                        z3="-1.15821"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.42655"
                        y3="-0.24923"
                        z3="0.65242"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.27204"
                        y3="-0.29551"
                        z3="-1.67797"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.77725"
                        y3="-0.22665"
                        z3="-0.29618"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.41362"
                        y3="0.98294"
                        z3="0.35276"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.37178"
                        y3="-1.63722"
                        z3="-0.22047"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.56227"
                        y3="2.19246"
                        z3="0.71131"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.71668"
                        y3="0.87174"
                        z3="1.12859"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.72248"
                        y3="-0.2361"
                        z3="-0.55779"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.02845"
                        y3="-2.38718"
                        z3="1.08694"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.92108"
                        y3="-0.32072"
                        z3="0.54887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.52008"
                        y3="1.07167"
                        z3="0.33234"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.46615"
                        y3="-1.55062"
                        z3="-0.34003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.00968"
                        y3="-2.2089"
                        z3="-1.09671"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.1796"
                        y3="3.10867"
                        z3="0.68546"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.27031"
                        y3="2.3211"
                        z3="0.00051"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.13963"
                        y3="2.08222"
                        z3="1.72648"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.34698"
                        y3="1.75531"
                        z3="0.91947"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.51462"
                        y3="0.84987"
                        z3="2.21566"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.2951"
                        y3="-0.02602"
                        z3="0.86101"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.42815"
                        y3="-1.85522"
                        z3="1.96901"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.06246"
                        y3="-2.48442"
                        z3="1.22383"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.46477"
                        y3="-3.40201"
                        z3="1.07286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.1818"
                        y3="-1.00147"
                        z3="-0.28079"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.22349"
                        y3="-0.75876"
                        z3="1.51334"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.6240"
                        y3="1.00643"
                        z3="0.34471"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.20772"
                        y3="1.76569"
                        z3="1.13182"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.21187"
                        y3="1.48222"
                        z3="-0.64354"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
               </bondArray>
               <formula concise="C9H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">156.09449999999998</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/C9H16O3/c1-5-9(7(10)11-6-2)8(3,4)12-9/h5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,7,8,6,11,9,5,4,3,2,1/E:(3,4)/CRV:7.3,10.1/rA:28OOO1CCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s2s3s4;s6;s2;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/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-9911.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=000228838-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000228838</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000047 0.103333 0.032587</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">-1.770804e-05</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">769.3478903918</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="1.539053"
                                 y3="0.748228"
                                 z3="-1.158209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.426546"
                                 y3="-0.249229"
                                 z3="0.652417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.272035"
                                 y3="-0.295513"
                                 z3="-1.677967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.777245"
                                 y3="-0.22665"
                                 z3="-0.296181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.41362"
                                 y3="0.982943"
                                 z3="0.352763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.371782"
                                 y3="-1.637222"
                                 z3="-0.220471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.562273"
                                 y3="2.19246"
                                 z3="0.711313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.716677"
                                 y3="0.871743"
                                 z3="1.128588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.722478"
                                 y3="-0.236101"
                                 z3="-0.557785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.028445"
                                 y3="-2.38718"
                                 z3="1.086939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.921084"
                                 y3="-0.320718"
                                 z3="0.548872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.520078"
                                 y3="1.071665"
                                 z3="0.332335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.466153"
                                 y3="-1.550617"
                                 z3="-0.340034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.009683"
                                 y3="-2.208901"
                                 z3="-1.096707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.1796"
                                 y3="3.108673"
                                 z3="0.68546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.270308"
                                 y3="2.321095"
                                 z3="0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.139626"
                                 y3="2.08222"
                                 z3="1.726482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.346978"
                                 y3="1.75531"
                                 z3="0.919465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.514617"
                                 y3="0.84987"
                                 z3="2.215665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.295099"
                                 y3="-0.026019"
                                 z3="0.861006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.428147"
                                 y3="-1.855222"
                                 z3="1.969011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.062456"
                                 y3="-2.484419"
                                 z3="1.223829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.464769"
                                 y3="-3.402013"
                                 z3="1.072856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.181803"
                                 y3="-1.001473"
                                 z3="-0.280785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.223489"
                                 y3="-0.758764"
                                 z3="1.513339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.623996"
                                 y3="1.006426"
                                 z3="0.344707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.20772"
                                 y3="1.765694"
                                 z3="1.131816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.211874"
                                 y3="1.482215"
                                 z3="-0.643537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09449999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O3/c1-5-9(7(10)11-6-2)8(3,4)12-9/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,7,8,6,11,9,5,4,3,2,1/E:(3,4)/CRV:7.3,10.1/rA:28OOO1CCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s2s3s4;s6;s2;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.614978 0.000000 3.043314 2.335959 0.000000 1.507923 2.399384 2.472574 0.000000 1.534230 3.110399 3.601535 1.513016 0.000000 2.568600 3.243316 3.303672 1.532619 2.682464 0.000000 2.556368 3.149717 3.906834 2.629325 1.521933 4.023679 0.000000 2.575169 4.318520 5.014884 2.645341 1.520601 3.150176 2.561224 0.000000 2.538491 1.400169 1.249140 1.522398 2.622610 2.542213 3.026401 3.987350 0.000000 3.890012 3.284300 4.160767 2.577598 3.470606 1.545845 4.618605 3.670482 3.224591 0.000000 4.893832 1.499825 2.771067 3.794812 4.530745 4.555631 4.298398 5.791579 2.462868 4.489829 0.000000 5.284046 2.496015 3.311221 4.532950 4.934538 5.619071 4.250341 6.290556 3.213897 5.763861 1.531147 0.000000 2.610290 4.222757 4.164061 2.146444 2.829615 1.104284 4.329055 2.843843 3.455826 2.191596 5.596886 6.569886 0.000000 3.004767 3.582591 3.034000 2.150393 3.528739 1.107123 4.779235 4.166069 2.680067 2.190992 4.660911 5.772609 1.768388 0.000000 3.016624 4.250717 4.815058 3.499984 2.164297 4.835407 1.105082 2.750059 4.043646 5.512570 5.347428 5.134303 4.941239 5.610845 0.000000 2.662769 2.892824 3.266097 2.770632 2.179528 4.291103 1.102258 3.506459 2.656202 5.003492 3.782392 3.497454 4.753351 4.833543 1.786523 0.000000 3.472661 3.007019 4.385963 3.135060 2.172228 4.375281 1.105148 2.909282 3.366855 4.601581 4.065565 4.044540 4.783380 5.209713 1.794123 1.789992 0.000000 2.932497 5.184209 5.682236 3.465471 2.157678 4.087802 2.826484 1.105306 4.765339 4.750144 6.613307 6.925933 3.645730 5.024228 2.565907 3.774830 3.323440 0.000000 3.513557 4.380015 5.550766 3.238322 2.168019 3.664213 2.806647 1.105913 4.398880 3.736472 5.804767 6.325636 3.506606 4.753179 3.037431 3.850611 2.720031 1.786835 0.000000 2.785747 4.731518 5.232373 2.778295 2.194602 2.732163 3.523123 1.100976 4.265915 3.280830 6.230988 6.923225 2.110461 3.717626 3.785822 4.354482 3.892394 1.783043 1.792048 0.000000 4.070597 3.530142 4.798346 2.864789 3.266137 2.201030 4.326115 3.130968 3.692078 1.104895 4.825692 5.977483 2.549888 3.114294 5.133180 4.919487 4.150007 4.221303 2.925539 2.838867 0.000000 4.323071 2.680173 3.830772 2.848341 3.867836 2.204719 4.746173 4.358495 2.943588 1.103748 3.648140 5.039409 3.116331 2.571046 5.754583 4.963131 4.598662 5.449053 4.329264 4.177146 1.781315 0.000000 4.712501 4.298432 4.970660 3.525604 4.443983 2.189938 5.678322 4.453692 4.179239 1.104746 5.385596 6.738758 2.535093 2.517464 6.528432 6.075720 5.679792 5.492196 4.526224 3.846079 1.788015 1.788068 0.000000 5.110558 2.125480 2.469354 4.034185 5.045513 4.598146 5.020316 6.347231 2.590522 4.638646 1.104415 2.188206 5.674899 4.437586 6.070318 4.426668 4.956831 7.187867 6.489140 6.648718 5.200203 3.767402 5.402367 0.000000 5.664804 2.056652 3.769245 4.423051 5.087559 4.989419 4.866720 6.171885 3.289040 4.573019 1.101603 2.198455 6.036062 5.180249 5.918585 4.527190 4.407625 7.060049 6.000569 6.591998 4.800789 3.613009 5.400051 1.810946 0.000000 6.348905 3.448919 4.125760 5.577151 6.037667 6.577055 5.332773 7.383637 4.192876 6.634573 2.168618 1.105913 7.568193 6.644873 6.182013 4.560858 5.075306 8.026681 7.381381 8.002785 6.888819 5.810895 7.552324 2.550063 2.538310 0.000000 5.367616 2.731725 3.986268 4.678521 4.751464 5.863476 3.817303 5.991464 3.610867 5.932408 2.185200 1.103818 6.734768 6.208881 4.609924 3.196358 3.414461 6.558145 5.895643 6.750572 5.941649 5.288158 6.967125 3.106980 2.553174 1.789376 0.000000 4.834763 2.804423 2.827249 4.353613 4.757844 5.560555 4.072377 6.217783 3.026063 5.995588 2.181047 1.102664 6.444391 5.625944 4.867920 3.125913 4.148439 6.748044 6.431765 6.846833 6.284400 5.398155 6.976581 2.510219 3.110343 1.788041 1.797848 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H16O3</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="1.48006"
                                 y3="-0.711657"
                                 z3="1.42259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.310134"
                                 y3="0.34152"
                                 z3="-0.620372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.292348"
                                 y3="0.510326"
                                 z3="1.709412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.828271"
                                 y3="0.253025"
                                 z3="0.464263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.431597"
                                 y3="-1.023821"
                                 z3="-0.078765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.506362"
                                 y3="1.622845"
                                 z3="0.351558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.535009"
                                 y3="-2.203713"
                                 z3="-0.425562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.782799"
                                 y3="-1.027135"
                                 z3="-0.776237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.681348"
                                 y3="0.358356"
                                 z3="0.630554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.285216"
                                 y3="2.315594"
                                 z3="-1.012565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.801602"
                                 y3="0.499532"
                                 z3="-0.614561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.49148"
                                 y3="-0.843996"
                                 z3="-0.362742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.584874"
                                 y3="1.483974"
                                 z3="0.543839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.126158"
                                 y3="2.261653"
                                 z3="1.17198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.096009"
                                 y3="-3.149101"
                                 z3="-0.312747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.34446"
                                 y3="-2.246911"
                                 z3="0.237492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.180639"
                                 y3="-2.128005"
                                 z3="-1.469613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.347685"
                                 y3="-1.930374"
                                 z3="-0.48168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.647463"
                                 y3="-1.05551"
                                 z3="-1.873471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.394898"
                                 y3="-0.148384"
                                 z3="-0.520733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.705524"
                                 y3="1.714022"
                                 z3="-1.838545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.211806"
                                 y3="2.463905"
                                 z3="-1.222458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.777538"
                                 y3="3.304498"
                                 z3="-1.02479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.071728"
                                 y3="1.238975"
                                 z3="0.160029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.020321"
                                 y3="0.898387"
                                 z3="-1.617859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.587121"
                                 y3="-0.719881"
                                 z3="-0.447661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.172453"
                                 y3="-1.597771"
                                 z3="-1.103321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.266081"
                                 y3="-1.215111"
                                 z3="0.650834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                        </bondArray>
                        <formula concise="C9H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">156.09449999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16O3/c1-5-9(7(10)11-6-2)8(3,4)12-9/h5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,7,8,6,11,9,5,4,3,2,1/E:(3,4)/CRV:7.3,10.1/rA:28OOO1CCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s5;s5;s2s3s4;s6;s2;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2440981 0.6666555 0.5715515</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= 5460 NPrTT= 27328 LenC2= 5231 LenP2D= 17835.</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= 152 RedAO= T EigKep= 1.87D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28.</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">-577.134987453460</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.238286194191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103298740730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.272265719078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033979524887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-576.892414898110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.379850820968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.433409693842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.540994795732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.456786243999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023376550157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459829841290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003043597291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459975502776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145661486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.459984590186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009087411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004254431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019664244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004525172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000270741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004474476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004643561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004672676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004673217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004673390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004673388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-577.460004673391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-577.460004673</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">5.746760603573e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.887271617435e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.657876620125e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491716.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89998 IEndB=       89998 NGot=   402653184 MDV=   334952181</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   334952181 LenY=   334928636</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=  11628 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652748 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=69409927.</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= 11628 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.28D+02 5.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 8.13D+01 2.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 2.68D-01 5.07D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 5.22D-05 5.67D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 2.51D-09 3.37D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 8.61D-14 2.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 379 with 87 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 105.41 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">117.540 -2.315 103.380 -0.293 3.358 95.300</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">167.908 -10.185 154.770 -1.714 7.835 194.274</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">PT1136.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jan  6 09:11:28 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-18.80929 -18.76462 -18.76428 -10.03033 -9.96818 -9.96673 -9.96074 -9.90716 -9.89793 -9.89656 -9.89259 -9.88984 -1.01005 -0.95586 -0.93238 -0.72163 -0.70199 -0.70026 -0.64032 -0.62693 -0.58680 -0.55027 -0.52287 -0.48677 -0.44949 -0.43392 -0.42379 -0.40477 -0.39882 -0.39280 -0.38362 -0.37682 -0.36705 -0.35801 -0.34868 -0.34511 -0.34368 -0.33043 -0.32816 -0.31496 -0.30820 -0.29820 -0.29156 -0.25920 -0.25802 -0.23025 -0.20904</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.05479 0.02737 0.04617 0.06744 0.07472 0.08552 0.09162 0.11186 0.11235 0.11936 0.12386 0.12783 0.13921 0.14287 0.15730 0.15945 0.16264 0.17044 0.17155 0.18139 0.18710 0.18801 0.19163 0.20153 0.21294 0.21521 0.22599 0.23951 0.24799 0.25731 0.27350 0.27625 0.27977 0.28892 0.30174 0.31614 0.31964 0.32536 0.34242 0.35412 0.36309 0.37266 0.39940 0.40995 0.42713 0.42937 0.43857 0.45443 0.47637 0.49483 0.49733 0.51043 0.52338 0.56006 0.57397 0.62736 0.65689 0.71604 0.73506 0.77602 0.80774 0.83626 0.84641 0.84823 0.86705 0.88091 0.90084 0.92161 0.93726 0.95826 0.97889 1.02219 1.03548 1.05610 1.07671 1.08663 1.08935 1.09571 1.10485 1.11927 1.12995 1.14508 1.15913 1.17491 1.19945 1.22079 1.27867 1.30040 1.31407 1.38252 1.66559 1.70603 1.76240 22.35435 22.48500 22.55117 22.57436 22.61017 22.62383 22.64135 22.66227 22.67339 41.51254 41.53626 41.55393</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.300630 -0.270860 -0.210411 0.246974 0.294256 -0.471863 -0.728140 -0.741976 0.147266 -0.690023 -0.261741 -0.664474 0.222599 0.236418 0.216539 0.242848 0.222086 0.230424 0.215655 0.233532 0.224018 0.233724 0.217446 0.235594 0.222374 0.219606 0.225072 0.253689</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.300630 -0.270860 -0.210411 0.246974 0.294256 -0.012846 -0.046667 -0.062366 0.147266 -0.014834 0.196227 0.033893</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.62257924e-01 8.49701520e-02 -1.63722121e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.17540373e+02 -2.31523709e+00 1.03379566e+02 -2.92788325e-01 3.35755697e+00 9.52997741e+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">0.0003 0.0006 0.0007 4.0650 9.4582 12.7742 24.9651 61.6632 64.8551</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">23.3236 61.5588 64.8464 87.5739 109.5768 134.3143 143.9734 176.4853 190.3555 199.4168 218.8664 283.8058 291.6336 311.6716 334.5339 371.5207 386.2296 418.3841 458.5665 500.3655 561.2024 661.1086 707.6948 713.6492 769.2009 811.4662 813.6480 858.4912 899.1247 936.7226 944.1018 989.9625 1004.7802 1022.8820 1070.6921 1084.1323 1097.0988 1114.4985 1143.0753 1154.5796 1196.1471 1244.2897 1267.5418 1277.9079 1316.9277 1352.4430 1389.2903 1390.9601 1392.2887 1400.3351 1401.5081 1448.3492 1455.7712 1461.7224 1463.4084 1473.4896 1474.7875 1478.6394 1485.6224 1486.7193 1494.7572 1640.4932 2987.0570 2988.8448 2990.9446 2992.6496 3001.1381 3027.4359 3057.4092 3072.0409 3080.8902 3083.2794 3086.9866 3092.8274 3093.3066 3101.9265 3112.2785 3118.9270</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">4.1654 2.8612 2.8360 3.6958 2.6943 1.1923 2.0787 2.0692 1.1223 1.3321 1.2880 2.8010 2.1082 3.3180 4.6337 2.6634 2.9354 3.5532 4.5027 4.4284 3.2699 5.4797 3.4199 5.2670 1.4362 3.3160 1.2820 2.9781 2.9935 2.0102 1.4471 1.3447 2.2975 2.1203 2.3955 2.6543 2.1977 1.8302 2.1871 1.6670 3.1285 1.9001 2.1398 1.1180 1.4938 1.2808 1.4084 1.2355 1.4736 1.2865 1.6456 1.0511 1.0941 1.0527 1.0440 1.0479 1.0757 1.1601 1.0527 1.0502 1.0929 10.4921 1.0370 1.0357 1.0371 1.0360 1.0631 1.0597 1.0983 1.0986 1.0990 1.1001 1.0975 1.1000 1.1031 1.0993 1.0975 1.1059</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0013 0.0064 0.0070 0.0167 0.0191 0.0127 0.0254 0.0380 0.0240 0.0312 0.0364 0.1329 0.1056 0.1899 0.3055 0.2166 0.2580 0.3665 0.5579 0.6532 0.6068 1.4111 1.0092 1.5805 0.5006 1.2865 0.5001 1.2932 1.4258 1.0392 0.7599 0.7765 1.3666 1.3071 1.6180 1.8381 1.5585 1.3394 1.6837 1.3092 2.6373 1.7333 2.0256 1.0757 1.5264 1.3803 1.6016 1.4084 1.6830 1.4863 1.9044 1.2991 1.3661 1.3252 1.3173 1.3405 1.3785 1.4944 1.3689 1.3676 1.4387 16.6365 5.4515 5.4510 5.4662 5.4668 5.6418 5.7226 6.0489 6.1086 6.1460 6.1619 6.1620 6.1994 6.2187 6.2320 6.2637 6.3382</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.3314 1.2725 0.1132 0.4724 0.5917 0.3882 0.9257 1.2892 0.3740 1.1552 1.1085 1.6326 1.6611 5.9163 4.2192 2.3837 4.3018 1.7236 11.6185 10.8042 4.1465 9.7959 10.0856 7.2923 10.3364 2.6935 4.2051 7.0001 17.0764 17.5216 6.5098 2.1484 20.3166 59.4319 28.8353 188.3485 8.6115 22.6928 16.9243 18.1871 37.6560 14.3951 31.3787 2.1813 3.2491 0.0289 20.8875 30.8667 16.3644 5.0210 23.3720 2.6363 12.2072 2.3974 17.3698 4.0542 19.2402 1.7965 11.8401 11.1744 32.6372 155.1694 12.7563 26.3864 26.2535 19.1788 14.9964 28.8577 3.4610 8.5344 44.3184 36.9038 35.6758 35.2258 2.3162 25.7782 23.3976 29.5096</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-577.210441</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-577.209497</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-577.267586</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.750</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.138</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.700</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.047066</scalar>
                     </list>
                  </module>
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