<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263732</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-Mar-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="-1.35419"
                        y3="-1.61261"
                        z3="-1.49676"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.99735"
                        y3="0.2232"
                        z3="0.49444"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.99657"
                        y3="-0.22298"
                        z3="0.50024"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.35826"
                        y3="1.60858"
                        z3="-1.49622"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.97368"
                        y3="-2.69398"
                        z3="0.45939"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7959"
                        y3="1.67945"
                        z3="-0.75638"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.7973"
                        y3="-1.68309"
                        z3="-0.74814"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.97165"
                        y3="2.69339"
                        z3="0.45682"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00187"
                        y3="0.00059"
                        z3="1.65163"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72346"
                        y3="-0.2612"
                        z3="0.30362"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7228"
                        y3="0.26023"
                        z3="0.30479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.47688"
                        y3="1.16409"
                        z3="2.47714"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.47137"
                        y3="-1.16156"
                        z3="2.48005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.00225"
                        y3="-1.66851"
                        z3="-0.17367"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.83734"
                        y3="0.67888"
                        z3="-0.08748"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.83752"
                        y3="-0.68057"
                        z3="-0.08208"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.00251"
                        y3="1.66674"
                        z3="-0.17424"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.58406"
                        y3="-2.89028"
                        z3="-2.15762"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.20724"
                        y3="0.97356"
                        z3="0.19217"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.20708"
                        y3="-0.97386"
                        z3="0.20181"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.58969"
                        y3="2.88513"
                        z3="-2.15868"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.57455"
                        y3="2.10554"
                        z3="1.90851"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.22876"
                        y3="1.39207"
                        z3="3.29027"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.45365"
                        y3="0.95094"
                        z3="2.93423"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.56992"
                        y3="-2.10403"
                        z3="1.91324"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.23586"
                        y3="-1.38802"
                        z3="3.29223"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.44728"
                        y3="-0.94781"
                        z3="2.93867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.96692"
                        y3="-2.57948"
                        z3="-3.13558"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.31286"
                        y3="-3.47998"
                        z3="-1.59338"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.62724"
                        y3="-3.41774"
                        z3="-2.24152"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.44636"
                        y3="0.85674"
                        z3="-0.86962"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.94891"
                        y3="0.48779"
                        z3="0.83587"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.06649"
                        y3="2.02878"
                        z3="0.44749"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.94773"
                        y3="-0.48602"
                        z3="0.84511"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.06627"
                        y3="-2.02838"
                        z3="0.45998"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.44763"
                        y3="-0.86004"
                        z3="-0.85999"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.63297"
                        y3="3.41217"
                        z3="-2.24631"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.31668"
                        y3="3.47606"
                        z3="-1.59337"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.9755"
                        y3="2.57271"
                        z3="-3.13496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
               </bondArray>
               <formula concise="C13H18O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1342999999998</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/C13H18O8/c1-11(2)12(7(14)18-3,8(15)19-4)13(11,9(16)20-5)10(17)21-6/h1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,18,19,20,21,14,15,16,17,9,10,11,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15,16,17)(18,19,20,21)/CRV:7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:39OOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s1s5s10;s2s6s10;s3s7s11;s4s8s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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-5598.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=000263732.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">000263732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">14 18 15 19 16 20 17 21 14 15 16 17 10 11 12 13 11 14 15 16 17 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3702 1.4567 1.3755 1.4554 1.3755 1.4554 1.3702 1.4567 1.2055 1.2043 1.2043 1.2055 1.5512 1.5513 1.5036 1.5036 1.5374 1.512 1.5091 1.5091 1.5119 1.1042 1.1005 1.0993 1.1042 1.1005 1.0993 1.0953 1.0942 1.0958 1.0946 1.0956 1.0948 1.0956 1.0948 1.0946 1.0958 1.0942 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">14 15 16 17 10 10 11 11 12 9 9 11 11 14 9 9 10 10 16 9 9 9 22 22 23 9 9 9 25 25 26 1 1 5 2 2 6 3 3 7 4 4 8 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">18 19 20 21 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27 5 10 10 6 10 10 7 11 11 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">116.2828 116.2585 116.2585 116.2827 117.4342 119.653 119.6514 117.4309 113.2671 121.1426 117.608 119.3002 118.899 111.2173 117.5991 121.1438 118.8976 119.2951 111.2279 113.8897 111.3095 111.0355 105.1051 107.5089 107.6185 113.8893 111.3089 111.0375 105.1038 107.5112 107.6164 123.2216 108.3126 128.4361 122.6332 107.8466 129.5025 122.6318 107.8495 129.5008 123.2191 108.3132 128.4383 102.2017 110.1129 108.6106 112.3671 111.9289 111.2015 109.1491 102.2477 109.9765 112.0049 110.9266 112.1713 102.2474 109.9761 109.1493 112.1716 112.005 110.9268 108.6109 110.1129 102.202 111.201 111.9291 112.3669</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">18 18 14 14 14 19 19 15 15 15 20 20 16 16 16 21 21 17 17 17 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 15 15 9 9 11 11 15 15 9 9 11 11 14 14 9 9 10 10 17 17 9 9 10 10 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">14 14 18 18 18 15 15 19 19 19 16 16 20 20 20 17 17 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">5 10 28 29 30 6 10 31 32 33 7 11 34 35 36 8 11 37 38 39 14 15 14 15 16 17 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 16 17 16 17 1 5 1 5 1 5 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-5.4063 176.4266 173.066 53.4749 -68.5104 3.6736 -177.7222 66.6402 -174.5928 -55.2654 3.6817 -177.7238 -174.6003 -55.273 66.6327 -5.3943 176.4298 -68.5125 53.4724 173.0634 -141.8084 0.6755 2.0605 144.5444 144.5392 2.047 0.6782 -141.814 -49.0977 -167.698 72.4276 19.5392 -99.0611 141.0645 164.8045 46.2041 -73.6702 19.5108 -99.0871 141.0403 -49.1253 -167.7231 72.4042 164.7848 46.1869 -73.6857 -4.1448 137.4755 -145.7548 -4.1345 -166.2286 15.729 -95.1797 86.7779 49.1435 -128.8989 -85.8224 92.6541 -155.3342 23.1423 60.1827 -121.3408 -85.9047 92.5613 -155.4072 23.0588 60.1054 -121.4286 -166.2645 15.6838 -95.2229 86.7254 49.1061 -128.9456</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 67656 LenC2= 11989 LenP2D= 38208.</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= 246 RedAO= T EigKep= 1.30D-03 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 19 out of a maximum of 190</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="111">0.00156 0.00181 0.00574 0.00633 0.00665 0.00718 0.00906 0.00942 0.00959 0.01179 0.01932 0.02006 0.02016 0.02063 0.02072 0.02146 0.02909 0.03457 0.03546 0.04030 0.04394 0.04744 0.05517 0.05561 0.06060 0.06087 0.06561 0.07227 0.09174 0.10160 0.10168 0.10193 0.10195 0.10570 0.10593 0.10646 0.10654 0.10665 0.14819 0.15536 0.15885 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16027 0.16032 0.16035 0.16040 0.16108 0.16244 0.16766 0.19998 0.20692 0.21157 0.23156 0.23285 0.24785 0.24975 0.24999 0.25001 0.25002 0.25051 0.25135 0.25440 0.25667 0.26435 0.26959 0.27310 0.28681 0.30563 0.31170 0.31636 0.31834 0.32025 0.32206 0.33254 0.33540 0.33628 0.33708 0.33763 0.33887 0.34152 0.34169 0.34171 0.34175 0.34212 0.34222 0.34269 0.34276 0.34282 0.34314 0.34332 0.34676 0.37386 0.37536 0.37549 0.38581 0.48666 0.49948 0.50953 0.51188 0.89148 1.02121 1.02139 1.02745</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.01054440D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00125168 0.00000177 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000172 0.00000016 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.62458 2.79710 2.62570 2.80254 2.62570 2.80254 2.62459 2.79710 2.35859 2.36837 2.36838 2.35859 2.95776 2.95781 2.89207 2.89204 2.95478 2.87718 2.85159 2.85161 2.87718 2.07569 2.08518 2.09016 2.07568 2.08518 2.09016 2.07656 2.08451 2.08409 2.08376 2.07575 2.08382 2.07575 2.08383 2.08375 2.08409 2.08451 2.07656 2.00972 2.02085 2.02086 2.00971 2.08502 2.07285 2.07286 2.08495 1.94895 2.09486 2.05884 2.08935 2.04221 1.96644 2.05886 2.09488 2.04225 2.08935 1.96639 1.98591 1.90765 1.89615 1.87553 1.90506 1.89154 1.98586 1.90767 1.89615 1.87555 1.90505 1.89155 2.16508 1.91086 2.20580 2.14562 1.92765 2.20902 2.14561 1.92763 2.20905 2.16507 1.91088 2.20582 1.82968 1.92455 1.91140 1.94343 1.94187 1.91153 1.92002 1.82504 1.92319 1.94266 1.90907 1.94265 1.82504 1.92320 1.92003 1.94263 1.94267 1.90907 1.91141 1.92454 1.82969 1.91153 1.94187 1.94343 -0.06841 3.12769 3.11724 1.02367 -1.08095 0.02456 3.12340 1.06784 -3.12767 -1.03840 0.02430 3.12329 -3.12781 -1.03856 1.06768 -0.06807 3.12748 -1.08103 1.02359 3.11715 -2.49099 0.02534 -0.00308 2.51326 2.51315 -0.00317 0.02533 -2.49100 -0.56506 -2.66149 1.56085 0.65209 -1.44433 2.77800 -3.09577 1.09099 -0.96986 0.65198 -1.44445 2.77786 -0.56515 -2.66158 1.56073 -3.09578 1.09098 -0.96990 -0.02370 2.45616 -2.50358 -0.02372 -2.50039 0.69729 -1.27058 1.92711 1.23589 -1.84961 -2.20756 0.88936 2.87752 -0.30875 0.35265 -2.83362 -2.20712 0.88995 2.87797 -0.30815 0.35310 -2.83302 -2.50040 0.69672 -1.27061 1.92651 1.23587 -1.85019</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00006 0.00006 0.00006 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">-0.00001 0.00006 -0.00010 0.00004 -0.00010 0.00004 0.00000 0.00006 0.00004 0.00007 0.00007 0.00004 0.00017 0.00018 -0.00003 -0.00003 -0.00019 -0.00001 0.00004 0.00004 0.00000 -0.00003 0.00005 -0.00004 -0.00002 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00007 -0.00001 0.00012 -0.00001 0.00000 0.00012 -0.00008 0.00001 -0.00013 0.00028 -0.00013 -0.00004 -0.00010 0.00003 -0.00018 0.00031 -0.00006 0.00007 -0.00011 -0.00003 0.00003 0.00002 0.00001 0.00006 -0.00010 -0.00003 0.00004 0.00002 0.00001 -0.00003 0.00009 -0.00002 0.00005 0.00014 -0.00018 0.00006 0.00012 -0.00017 -0.00004 0.00009 -0.00003 0.00000 -0.00005 0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00001 -0.00006 0.00004 0.00000 0.00001 0.00003 -0.00005 0.00000 0.00002 0.00000 0.00000 0.00053 -0.00016 -0.00003 -0.00001 -0.00002 -0.00025 0.00014 0.00103 0.00099 0.00104 -0.00013 0.00006 0.00097 0.00103 0.00101 0.00030 0.00006 -0.00005 -0.00003 -0.00005 0.00026 -0.00004 0.00027 -0.00003 0.00005 0.00031 0.00002 0.00027 0.00043 0.00042 0.00048 0.00030 0.00029 0.00035 0.00040 0.00039 0.00045 0.00031 0.00029 0.00035 0.00044 0.00043 0.00048 0.00039 0.00037 0.00043 0.00006 0.00014 -0.00009 0.00000 0.00042 -0.00029 0.00063 -0.00008 0.00074 0.00003 -0.00073 -0.00032 -0.00073 -0.00031 -0.00098 -0.00057 -0.00047 -0.00027 -0.00046 -0.00025 -0.00068 -0.00048 -0.00001 -0.00027 0.00021 -0.00005 0.00024 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00005 0.00004 -0.00001 0.00005 0.00005 0.00004 0.00004 0.00000 -0.00007 0.00001 0.00001 -0.00017 -0.00004 0.00008 0.00008 -0.00005 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00004 -0.00006 -0.00001 -0.00006 -0.00001 -0.00010 0.00012 0.00007 -0.00001 0.00021 -0.00010 -0.00010 -0.00022 0.00007 0.00006 0.00015 -0.00005 -0.00007 -0.00004 -0.00001 0.00001 0.00011 0.00001 -0.00009 -0.00004 0.00000 0.00000 0.00010 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00010 -0.00008 -0.00003 0.00009 -0.00005 -0.00001 -0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00008 0.00002 0.00007 -0.00006 0.00000 0.00005 0.00002 0.00006 -0.00007 0.00005 -0.00006 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00003 0.00002 0.00008 0.00010 -0.00003 -0.00003 -0.00002 0.00021 -0.00008 0.00207 0.00198 0.00208 0.00010 0.00014 0.00196 0.00206 0.00205 -0.00002 0.00038 0.00000 -0.00001 -0.00002 0.00020 0.00009 0.00035 0.00024 -0.00017 0.00020 -0.00024 0.00013 0.00024 0.00030 0.00032 0.00017 0.00023 0.00025 0.00016 0.00023 0.00024 0.00016 0.00024 0.00024 0.00028 0.00036 0.00036 0.00026 0.00034 0.00033 -0.00028 -0.00004 -0.00025 -0.00001 -0.00063 -0.00061 -0.00051 -0.00049 -0.00054 -0.00052 0.00109 0.00080 0.00113 0.00083 0.00104 0.00074 0.00041 0.00046 0.00041 0.00045 0.00011 0.00015 -0.00007 0.00034 0.00008 0.00049 0.00035 0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">0.00003 0.00005 -0.00013 0.00009 -0.00012 0.00009 0.00004 0.00006 0.00008 0.00012 0.00012 0.00008 0.00016 0.00011 -0.00002 -0.00003 -0.00037 -0.00004 0.00012 0.00013 -0.00005 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00003 -0.00007 0.00011 -0.00007 -0.00001 0.00002 0.00005 0.00007 -0.00014 0.00048 -0.00023 -0.00014 -0.00032 0.00009 -0.00011 0.00047 -0.00011 0.00000 -0.00015 -0.00004 0.00004 0.00013 0.00003 -0.00002 -0.00014 -0.00002 0.00004 0.00012 0.00003 -0.00002 0.00010 -0.00004 0.00002 0.00024 -0.00025 0.00002 0.00021 -0.00022 -0.00005 0.00006 -0.00002 -0.00004 -0.00006 0.00002 0.00002 0.00002 0.00003 -0.00013 0.00001 0.00008 -0.00006 0.00001 0.00009 0.00001 0.00007 -0.00013 0.00009 -0.00006 0.00001 0.00002 -0.00006 -0.00004 0.00002 0.00003 0.00002 0.00061 -0.00006 -0.00006 -0.00004 -0.00005 -0.00004 0.00006 0.00310 0.00297 0.00313 -0.00004 0.00020 0.00293 0.00309 0.00306 0.00029 0.00044 -0.00005 -0.00005 -0.00007 0.00046 0.00005 0.00062 0.00021 -0.00012 0.00051 -0.00022 0.00041 0.00067 0.00072 0.00079 0.00047 0.00052 0.00060 0.00056 0.00061 0.00069 0.00047 0.00053 0.00059 0.00072 0.00079 0.00084 0.00064 0.00071 0.00076 -0.00022 0.00011 -0.00034 -0.00001 -0.00020 -0.00089 0.00013 -0.00057 0.00019 -0.00050 0.00037 0.00048 0.00040 0.00052 0.00006 0.00017 -0.00006 0.00019 -0.00005 0.00020 -0.00057 -0.00032 -0.00008 0.00008 0.00029 0.00044 0.00059 0.00075</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.62461 2.79715 2.62557 2.80263 2.62557 2.80262 2.62463 2.79715 2.35867 2.36849 2.36849 2.35867 2.95792 2.95792 2.89204 2.89202 2.95441 2.87713 2.85171 2.85173 2.87713 2.07568 2.08520 2.09015 2.07568 2.08520 2.09014 2.07656 2.08451 2.08409 2.08377 2.07575 2.08381 2.07576 2.08382 2.08376 2.08409 2.08451 2.07656 2.00965 2.02081 2.02083 2.00964 2.08513 2.07277 2.07284 2.08497 1.94899 2.09493 2.05870 2.08983 2.04198 1.96630 2.05854 2.09498 2.04214 2.08982 1.96628 1.98590 1.90750 1.89610 1.87558 1.90518 1.89156 1.98583 1.90753 1.89613 1.87559 1.90517 1.89158 2.16505 1.91096 2.20576 2.14563 1.92790 2.20877 2.14563 1.92784 2.20883 2.16502 1.91094 2.20580 1.82965 1.92448 1.91142 1.94346 1.94189 1.91156 1.91989 1.82506 1.92327 1.94260 1.90908 1.94274 1.82505 1.92327 1.91991 1.94272 1.94261 1.90908 1.91143 1.92449 1.82965 1.91155 1.94190 1.94345 -0.06779 3.12763 3.11717 1.02363 -1.08100 0.02452 3.12347 1.07094 -3.12470 -1.03527 0.02427 3.12349 -3.12487 -1.03547 1.07075 -0.06778 3.12792 -1.08108 1.02355 3.11708 -2.49054 0.02539 -0.00246 2.51346 2.51303 -0.00266 0.02510 -2.49059 -0.56440 -2.66077 1.56164 0.65256 -1.44381 2.77860 -3.09521 1.09160 -0.96917 0.65244 -1.44392 2.77844 -0.56442 -2.66079 1.56158 -3.09513 1.09169 -0.96913 -0.02392 2.45627 -2.50393 -0.02373 -2.50059 0.69640 -1.27045 1.92654 1.23609 -1.85011 -2.20719 0.88984 2.87792 -0.30823 0.35271 -2.83345 -2.20718 0.89013 2.87792 -0.30795 0.35253 -2.83334 -2.50048 0.69679 -1.27032 1.92696 1.23646 -1.84944</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">0.000062 0.000013 0.006233 0.001252</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">-2.607638e-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="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">14 18 15 19 16 20 17 21 14 15 16 17 10 11 12 13 11 14 15 16 17 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.3889 1.4802 1.3895 1.483 1.3895 1.483 1.3889 1.4802 1.2481 1.2533 1.2533 1.2481 1.5652 1.5652 1.5304 1.5304 1.5636 1.5225 1.509 1.509 1.5225 1.0984 1.1034 1.1061 1.0984 1.1034 1.1061 1.0989 1.1031 1.1029 1.1027 1.0984 1.1027 1.0984 1.1027 1.1027 1.1029 1.1031 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">14 15 16 17 10 10 11 11 12 9 9 11 11 14 9 9 10 10 16 9 9 9 22 22 23 9 9 9 25 25 26 1 1 5 2 2 6 3 3 7 4 4 8 1 1 1 28 28 29 2 2 2 31 31 32 3 3 3 34 34 35 4 4 4 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 3 4 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">18 19 20 21 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 22 23 24 23 24 24 25 26 27 26 27 27 5 10 10 6 10 10 7 11 11 8 11 11 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">115.1483 115.786 115.7868 115.1477 119.4627 118.7653 118.7659 119.459 111.6664 120.0264 117.9629 119.7108 117.01 112.6688 117.9642 120.028 117.0123 119.7111 112.666 113.7841 109.3003 108.6412 107.4602 109.1516 108.3771 113.7814 109.3012 108.6417 107.4612 109.1515 108.3778 124.0497 109.4845 126.3832 122.9347 110.4464 126.5676 122.9345 110.4453 126.5694 124.0496 109.4853 126.3842 104.833 110.2684 109.5153 111.3505 111.2609 109.5227 110.0089 104.5673 110.1909 111.3065 109.3817 111.3056 104.5671 110.1911 110.0097 111.3044 111.307 109.3816 109.5155 110.2681 104.8332 109.5227 111.2609 111.3504</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">18 18 14 14 14 19 19 15 15 15 20 20 16 16 16 21 21 17 17 17 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 15 15 9 9 11 11 15 15 9 9 11 11 14 14 9 9 10 10 17 17 9 9 10 10 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">14 14 18 18 18 15 15 19 19 19 16 16 20 20 20 17 17 21 21 21 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">5 10 28 29 30 6 10 31 32 33 7 11 34 35 36 8 11 37 38 39 14 15 14 15 16 17 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 16 17 16 17 1 5 1 5 1 5 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-3.9194 179.2032 178.6045 58.6521 -61.934 1.4074 178.9579 61.1825 -179.2022 -59.4957 1.3924 178.9513 -179.2101 -59.505 61.1737 -3.8999 179.1914 -61.9386 58.6475 178.5997 -142.7234 1.452 -0.1765 143.9989 143.9931 -0.1815 1.4511 -142.7235 -32.3758 -152.4921 89.4299 37.362 -82.7543 159.1677 -177.3746 62.5091 -55.5689 37.3555 -82.7609 159.1595 -32.3806 -152.4971 89.4233 -177.3751 62.5085 -55.5711 -1.358 140.7278 -143.4448 -1.3591 -143.2619 39.9519 -72.7988 110.415 70.8114 -105.9749 -126.4838 50.9564 164.8696 -17.6902 20.2054 -162.3543 -126.4586 50.9903 164.8954 -17.6556 20.2313 -162.3198 -143.2625 39.919 -72.8006 110.381 70.8102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.354185"
                                 y3="-1.612609"
                                 z3="-1.496763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.997353"
                                 y3="0.223202"
                                 z3="0.49444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.996571"
                                 y3="-0.222978"
                                 z3="0.50024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.35826"
                                 y3="1.608582"
                                 z3="-1.496215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.973684"
                                 y3="-2.693979"
                                 z3="0.459387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.795902"
                                 y3="1.679446"
                                 z3="-0.756375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.797297"
                                 y3="-1.683089"
                                 z3="-0.748137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.971653"
                                 y3="2.693389"
                                 z3="0.456817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.001872"
                                 y3="0.000589"
                                 z3="1.651626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.723463"
                                 y3="-0.261198"
                                 z3="0.303624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.722802"
                                 y3="0.260233"
                                 z3="0.304785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.476875"
                                 y3="1.164086"
                                 z3="2.477141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.471369"
                                 y3="-1.161563"
                                 z3="2.480054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.002254"
                                 y3="-1.668511"
                                 z3="-0.173673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.837339"
                                 y3="0.678882"
                                 z3="-0.087475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.837516"
                                 y3="-0.680568"
                                 z3="-0.082077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.002507"
                                 y3="1.666743"
                                 z3="-0.174238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.584062"
                                 y3="-2.890275"
                                 z3="-2.157619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.207239"
                                 y3="0.973558"
                                 z3="0.192174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.20708"
                                 y3="-0.973864"
                                 z3="0.201807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.589691"
                                 y3="2.885132"
                                 z3="-2.158678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.574545"
                                 y3="2.105543"
                                 z3="1.908514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.228758"
                                 y3="1.392066"
                                 z3="3.29027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.453645"
                                 y3="0.950937"
                                 z3="2.934226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.569919"
                                 y3="-2.104025"
                                 z3="1.913241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.235856"
                                 y3="-1.388015"
                                 z3="3.292232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.447282"
                                 y3="-0.947809"
                                 z3="2.938665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.966924"
                                 y3="-2.579478"
                                 z3="-3.135581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.312865"
                                 y3="-3.479984"
                                 z3="-1.593383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.627243"
                                 y3="-3.41774"
                                 z3="-2.241521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.446362"
                                 y3="0.856735"
                                 z3="-0.86962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.948914"
                                 y3="0.487785"
                                 z3="0.835865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.066494"
                                 y3="2.02878"
                                 z3="0.447488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.94773"
                                 y3="-0.486021"
                                 z3="0.845113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.066269"
                                 y3="-2.02838"
                                 z3="0.459978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.447634"
                                 y3="-0.860043"
                                 z3="-0.859991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.632971"
                                 y3="3.41217"
                                 z3="-2.246306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.316676"
                                 y3="3.476064"
                                 z3="-1.593373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.975495"
                                 y3="2.572709"
                                 z3="-3.134963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1342999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O8/c1-11(2)12(7(14)18-3,8(15)19-4)13(11,9(16)20-5)10(17)21-6/h1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,18,19,20,21,14,15,16,17,9,10,11,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15,16,17)(18,19,20,21)/CRV:7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:39OOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s1s5s10;s2s6s10;s3s7s11;s4s8s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.914900 3.077471 0.000000 2.733214 1.375464 4.952317 3.613965 3.524365 1.204273 4.384742 3.499275 2.617918 1.509115 2.623634 2.943389 3.912745 2.493000 0.000000 3.613446 4.952285 1.375460 2.733072 3.499979 4.384754 1.204285 3.524729 2.617833 2.623595 1.509091 3.912640 2.943167 3.008108 3.918251 0.000000 4.249379 4.304628 2.828826 1.370243 4.829359 2.858345 3.490333 1.205481 2.668075 2.631403 1.511942 3.077506 3.914931 3.891399 3.008010 2.493111 0.000000 1.456710 4.327187 5.929662 5.416127 2.694404 4.784424 3.857140 6.674149 5.036940 3.702755 4.616357 6.256573 5.359221 2.401510 4.133827 4.571419 5.602727 0.000000 4.204841 1.455412 7.309000 5.850529 4.896745 2.685623 6.632979 5.463403 4.556510 3.697802 4.982652 4.378697 5.628722 4.169688 2.404467 6.272990 5.268417 5.227981 0.000000 5.849855 7.309067 1.455412 4.203342 5.464930 6.632794 2.685600 4.897118 4.557062 4.982822 3.697809 5.629157 4.379632 5.268841 6.272978 2.404464 4.169353 6.540401 8.636742 0.000000 5.416107 5.930083 4.325448 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3862910 0.2929039 0.2449628</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">1.13235 0.85929 0.94951 0.88388 1.24377 1.13843 1.05848 0.44535 0.32635 0.21436 1.13235 0.85929 0.94845 0.88874 0.98671 1.22006 1.23260 0.13690 0.41612 0.43916 1.13235 0.85929 0.94845 0.88872 0.98678 1.21996 1.23265 0.13701 0.41595 0.43924 1.13235 0.85929 0.94951 0.88387 1.24346 1.13876 1.05847 0.44495 0.32670 0.21443 1.13244 0.85919 0.97304 0.84185 1.04195 1.14017 1.23252 0.36784 0.23499 0.37000 1.13244 0.85920 0.97350 0.84110 1.29846 1.07135 1.04393 0.42454 0.23380 0.30784 1.13244 0.85920 0.97349 0.84112 1.29834 1.07148 1.04393 0.42451 0.23334 0.30840 1.13244 0.85919 0.97304 0.84186 1.04231 1.13985 1.23249 0.36793 0.23465 0.37031 1.17434 0.81395 0.74143 0.44650 0.84284 0.92174 0.81916 0.08270 -0.04036 -0.08705 1.17415 0.81381 0.72749 0.56579 0.84691 0.88259 0.92930 -0.04720 0.01722 0.05263 1.17415 0.81381 0.72748 0.56592 0.84682 0.88264 0.92934 -0.04750 0.01728 0.05302 1.17416 0.81426 0.72231 0.72852 0.92461 0.90618 0.91467 0.21266 0.17352 0.20437 1.17416 0.81426 0.72231 0.72853 0.92467 0.90633 0.91446 0.21275 0.17370 0.20410 1.17451 0.81373 0.80237 0.23648 0.75326 0.91902 0.81153 0.16820 0.09345 0.04703 1.17451 0.81373 0.80285 0.24369 0.85215 0.85339 0.78057 0.06591 0.12611 0.13380 1.17451 0.81373 0.80286 0.24360 0.85223 0.85371 0.78016 0.06597 0.12582 0.13396 1.17451 0.81373 0.80237 0.23647 0.75334 0.91901 0.81146 0.16806 0.09347 0.04710 1.17433 0.81428 0.75379 0.67068 0.97900 0.76352 0.90565 0.19809 0.08459 0.16348 1.17433 0.81428 0.75384 0.66838 0.75384 0.91919 0.97594 0.09737 0.15599 0.19164 1.17433 0.81428 0.75384 0.66839 0.75363 0.91913 0.97621 0.09726 0.15593 0.19182 1.17433 0.81428 0.75379 0.67068 0.97886 0.76398 0.90532 0.19809 0.08477 0.16331 0.50598 0.22360 0.50992 0.26135 0.51023 0.26686 0.50598 0.22357 0.50992 0.26134 0.51024 0.26689 0.51508 0.25369 0.51289 0.24642 0.51195 0.23596 0.51373 0.24385 0.51457 0.25074 0.51275 0.24389 0.51457 0.25074 0.51275 0.24390 0.51373 0.24385 0.51196 0.23596 0.51289 0.24642 0.51508 0.25370</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0024 0.0000 -0.8949</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8949</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.1775 -127.2391 -115.1065</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.5253 0.0170 0.0151</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.6636 -14.3981 -2.2654 -1.5253 0.0170 0.0151</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0250 0.1725 -21.3113 -0.0104 0.1598 -8.7783 0.0706 0.0474 -44.0234 -34.7161</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2536.7861 -2165.9081 -1327.8090 -158.0039 -0.1650 -9.1439 0.5965 -0.9021 0.3031 -835.5087 -734.1642 -518.0355 -0.1171 -0.1848 30.7408</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="-0.953336"
                                 y3="-1.748312"
                                 z3="-1.323753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.988656"
                                 y3="0.158832"
                                 z3="-0.206391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.989465"
                                 y3="-0.160529"
                                 z3="-0.199123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.956436"
                                 y3="1.74464"
                                 z3="-1.324714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.515142"
                                 y3="-2.568424"
                                 z3="0.783308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.625726"
                                 y3="2.026169"
                                 z3="0.017998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.625823"
                                 y3="-2.027453"
                                 z3="0.024344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.513109"
                                 y3="2.568548"
                                 z3="0.782232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.001913"
                                 y3="0.000873"
                                 z3="1.853832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.747089"
                                 y3="-0.232051"
                                 z3="0.497276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.746217"
                                 y3="0.231505"
                                 z3="0.498482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.362674"
                                 y3="1.215654"
                                 z3="2.71193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.357059"
                                 y3="-1.212461"
                                 z3="2.714701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.098046"
                                 y3="-1.645635"
                                 z3="0.053734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.779597"
                                 y3="0.783607"
                                 z3="0.07367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.779678"
                                 y3="-0.784835"
                                 z3="0.078826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.098138"
                                 y3="1.644323"
                                 z3="0.053265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.24699"
                                 y3="-3.084307"
                                 z3="-1.889227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.098657"
                                 y3="1.054388"
                                 z3="-0.612943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.100453"
                                 y3="-1.056719"
                                 z3="-0.601555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.251063"
                                 y3="3.079741"
                                 z3="-1.891787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.67063"
                                 y3="2.094131"
                                 z3="2.128882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.513401"
                                 y3="1.509176"
                                 z3="3.315171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.180731"
                                 y3="0.931955"
                                 z3="3.400172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.666206"
                                 y3="-2.091882"
                                 z3="2.133721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.520256"
                                 y3="-1.504981"
                                 z3="3.316626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.173711"
                                 y3="-0.92763"
                                 z3="3.404139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.106438"
                                 y3="-2.968208"
                                 z3="-2.972866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.281285"
                                 y3="-3.3824"
                                 z3="-1.648072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.543427"
                                 y3="-3.823859"
                                 z3="-1.471674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.832008"
                                 y3="1.588933"
                                 z3="-1.539795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.952382"
                                 y3="0.381685"
                                 z3="-0.771682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.308404"
                                 y3="1.786657"
                                 z3="0.184404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.954557"
                                 y3="-0.38426"
                                 z3="-0.759283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.308283"
                                 y3="-1.78771"
                                 z3="0.197469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.836068"
                                 y3="-1.592753"
                                 z3="-1.528195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.54638"
                                 y3="3.819837"
                                 z3="-1.477095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.284736"
                                 y3="3.378485"
                                 z3="-1.648783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.113009"
                                 y3="2.961771"
                                 z3="-2.975545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1342999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O8/c1-11(2)12(7(14)18-3,8(15)19-4)13(11,9(16)20-5)10(17)21-6/h1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,18,19,20,21,14,15,16,17,9,10,11,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15,16,17)(18,19,20,21)/CRV:7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:39OOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s1s5s10;s2s6s10;s3s7s11;s4s8s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 3.004700 0.000000 4.396763 5.986649 0.000000 3.980948 4.396497 3.004968 0.000000 2.329789 3.254024 5.201405 5.399535 0.000000 4.061909 2.322686 5.111631 2.923986 4.659207 0.000000 2.923584 5.111408 2.322684 4.061615 3.276330 5.196581 0.000000 5.399426 5.200961 3.254311 2.329791 5.963119 3.275747 4.659433 0.000000 3.749920 3.631818 3.631669 3.749975 3.168149 3.179446 3.179726 3.168056 0.000000 2.378598 2.381713 3.801569 3.182602 2.475955 2.470074 3.012946 3.610132 1.565179 0.000000 3.182561 3.801499 2.381702 2.378615 3.610329 3.012938 2.470102 2.475965 1.565205 1.563601 0.000000 5.041895 4.065618 4.648112 4.279529 4.400796 3.083749 4.657787 3.012079 1.530416 2.673634 2.664121 0.000000 4.279413 4.648336 4.065279 5.041882 3.012317 4.657506 3.084152 4.400786 1.530403 2.664079 2.673595 2.532541 0.000000 1.388867 2.626437 4.356286 4.197021 1.248113 3.709699 2.750657 5.010806 2.674481 1.522537 2.668851 3.974135 3.063612 0.000000 3.007676 1.389461 4.869267 3.219463 3.436515 1.253290 4.416036 3.811822 2.634731 1.508998 2.620117 3.025682 3.940130 2.523118 0.000000 3.219453 4.869174 1.389459 3.007639 3.812260 4.416131 1.253291 3.436715 2.634778 2.620157 1.509006 3.940160 3.025648 3.003815 3.889534 0.000000 4.196987 4.356144 2.626463 1.388873 5.010932 2.750725 3.709613 1.248112 2.674525 2.668856 1.522538 3.063695 3.974123 3.955636 3.003766 2.523085 0.000000 1.480161 4.047627 5.417793 5.337836 2.735048 5.467898 3.609952 6.834443 5.007898 3.752420 4.546277 6.359428 5.222349 2.422201 4.370057 4.280365 5.624309 0.000000 4.272403 1.483040 7.203384 5.151411 4.663564 2.730903 6.532499 5.977551 4.896752 3.757728 5.038373 5.003834 6.005432 4.091240 2.433680 6.198072 5.272432 5.185528 0.000000 5.151762 7.203414 1.483038 4.272635 5.978127 6.532776 2.730909 4.663879 4.896615 5.038469 3.757726 6.005194 5.003480 5.272629 6.198202 2.433688 4.091248 5.862112 8.466540 0.000000 5.337803 5.417332 4.048025 1.480159 6.834456 3.610153 5.467672 2.735025 5.007898 4.546230 3.752426 5.222373 6.359400 5.624282 4.280205 4.370091 2.422197 6.650997 5.861484 5.185945 0.000000 5.173488 3.817345 4.888700 3.833642 4.925767 2.317900 5.166258 2.609072 2.214625 2.842377 2.852198 1.098409 3.511819 4.298229 2.677905 4.300602 2.763883 6.579788 4.511102 6.336116 4.564001 0.000000 5.855096 5.146768 4.611840 4.666932 5.210771 3.964151 4.957294 2.921894 2.162414 3.544184 3.101674 1.103432 2.791472 4.815243 4.036287 4.164117 3.316656 7.161342 6.075194 5.898432 5.488463 1.775213 0.000000 5.436083 4.107749 5.615957 5.249046 4.383202 3.582516 5.294436 4.097416 2.155850 3.157492 3.552965 1.106065 2.726387 4.224861 3.383232 4.768933 4.111264 6.641723 4.963302 6.918059 6.207369 1.796394 1.791784 0.000000 3.833416 4.888747 3.817043 5.173384 2.609404 5.166002 2.318294 4.925787 2.214576 2.852074 2.842277 3.511796 1.098404 2.763706 4.300488 2.677832 4.298150 4.563917 6.336173 4.510804 6.579701 4.394298 3.792993 3.762800 0.000000 4.666892 4.612258 5.146472 5.855142 2.922056 4.957018 3.964562 5.210697 2.162415 3.101699 3.544189 2.791476 1.103432 3.316639 4.164173 4.036292 4.815271 5.488472 5.898884 6.074869 7.161341 3.793013 3.186469 2.526235 1.775221 0.000000 5.248886 5.616193 4.107177 5.436017 4.097669 5.294122 3.582880 4.383246 2.155844 3.552908 3.157403 2.726407 1.106063 4.111159 4.768897 3.383090 4.224809 6.207316 6.918324 4.962667 6.641674 3.762833 2.526252 3.000245 1.796388 1.791791 0.000000 2.056979 4.579793 5.687982 5.402110 3.799435 5.844547 4.163357 7.184598 5.773425 4.433686 5.071563 7.097520 6.129673 3.302965 4.879615 4.733879 5.940798 1.098866 5.541109 6.032298 6.580595 7.200350 7.887347 7.472108 5.476079 6.484008 7.073135 0.000000 2.130463 3.888334 6.345132 6.072391 2.676031 5.697206 4.460757 7.464421 5.376374 4.108645 5.180132 6.620633 5.541054 2.704172 4.535604 5.120638 6.291502 1.103078 4.905040 6.872449 7.368592 6.844850 7.508099 6.731243 4.965390 5.592330 6.594523 1.818487 0.000000 2.120802 4.841685 5.246017 5.768828 2.757770 6.132970 3.189168 7.083241 5.097137 4.101137 4.689422 6.552244 5.015577 2.716456 5.014474 4.127534 5.909416 1.102855 6.097079 5.475380 7.145375 6.928405 7.243758 6.838041 4.178735 5.320297 5.925391 1.817332 1.801709 0.000000 4.412555 2.129413 7.168718 4.795801 5.296064 2.735978 6.731471 5.909462 5.358010 4.120967 5.192045 5.500253 6.595213 4.525076 2.732071 6.304421 5.181434 5.351971 1.102677 8.414494 5.308862 4.869161 6.516106 5.644835 6.875831 6.642653 7.472135 5.499997 5.208706 6.333856 0.000000 4.564432 2.055587 7.980899 6.089139 4.789128 3.794016 7.050559 6.999971 5.616536 4.435246 5.840367 5.822068 6.548765 4.432520 3.307979 6.885111 6.235670 5.195376 1.098441 9.167974 6.856884 5.447856 6.917252 5.650885 6.791791 6.318031 7.528665 5.555022 4.697994 6.133146 1.817329 0.000000 5.101669 2.131729 7.562904 5.477020 5.208428 2.698484 7.056068 5.904132 4.951957 4.105610 5.297767 4.720510 6.096200 4.701499 2.722726 6.609724 5.410005 6.115430 1.102712 8.911307 6.073739 4.136295 5.755736 4.566619 6.602245 5.915721 6.912860 6.544439 5.846907 6.956690 1.799697 1.817348 0.000000 6.089538 7.980932 2.055584 4.564745 7.000513 7.050848 3.794025 4.789457 5.616343 5.840452 4.435231 6.548434 5.821639 6.235870 6.885242 3.307982 4.432534 6.857567 9.167978 1.098442 5.195935 6.791660 6.317448 7.528297 5.447514 6.916837 5.650145 6.950713 7.882652 6.524276 9.039161 9.936512 9.560642 0.000000 5.477252 7.562899 2.131732 5.101902 5.904659 7.056227 2.698710 5.208831 4.951804 5.297805 4.105624 6.095945 4.720121 5.410105 6.609786 2.722807 4.701561 6.074251 8.911280 1.102715 6.115853 6.602167 5.915289 6.912536 4.135978 5.755333 4.565962 6.384654 7.026482 5.520057 8.982435 9.560618 9.328642 1.817338 0.000000 4.796288 7.168826 2.129421 4.412695 5.910197 6.731901 2.735786 5.296284 5.357971 5.192241 4.120985 6.595092 5.500026 5.181774 6.304661 2.732030 4.525034 5.309666 8.414564 1.102675 5.352257 6.875874 6.642309 7.472029 4.868961 6.515945 5.644329 5.329852 6.374889 4.915384 8.301967 9.039223 8.982529 1.817333 1.799697 0.000000 5.768617 5.245390 4.842024 2.120804 7.083020 3.189137 6.132725 2.757689 5.097076 4.689243 4.101093 5.015583 6.552176 5.909226 4.127194 5.014471 2.716487 7.145154 5.474562 6.097442 1.102855 4.178785 5.320343 5.925412 6.928259 7.243698 6.838014 7.144697 7.739324 7.720997 4.914381 6.523410 5.519359 6.133654 6.957058 6.334097 0.000000 6.072463 6.344709 3.888802 2.130458 7.464575 4.460789 5.697165 2.676050 5.376370 5.180108 4.108683 5.540979 6.620629 6.291548 5.120454 4.535742 2.704127 7.368758 6.871834 4.905563 1.103078 4.965331 5.592208 6.594461 6.844845 7.508096 6.731198 7.316678 8.158316 7.739744 6.374083 7.882005 7.025952 4.698660 5.847474 5.209067 1.801708 0.000000 5.402137 5.687560 4.580215 2.056980 7.184651 4.163811 5.844200 3.799420 5.773461 5.071583 4.433706 6.129758 7.097505 5.940832 4.733844 4.879619 3.302966 6.580634 6.031705 5.541562 1.098866 5.476253 6.484032 7.073271 7.200253 7.887385 7.472047 6.331715 7.316551 7.144941 5.329095 6.950023 6.384191 5.555649 6.544873 5.500324 1.817333 1.818486 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3647264 0.3047705 0.2431421</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= 242 242 242 242 242 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 13203 NPrTT= 67656 LenC2= 11996 LenP2D= 38150.</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= 246 RedAO= T EigKep= 1.43D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 241 241 241 241 241 MxSgAt= 39 MxSgA2= 39.</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">-1106.07860110839</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.21188132864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133280220241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.36508699183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153205663196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.43485341206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.930233579768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.50679092764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.071937515574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.56774143341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060950505776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58274615339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015004719982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58329081510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000544661707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58331233193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021516832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58331660960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004277669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354821488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231605277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354865997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000445087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354867457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354907840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000403837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354910365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354910399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354910410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354910411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.58354910413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1106.58354910</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103002995789e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.492583382960e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.333907500343e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</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=  30381 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">9.37894776e-04 -9.67273159e-06 -3.52095531e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001451996 0.015351210 -0.008669511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552639 -0.015585132 0.009941169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575817 0.015610473 0.009901237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001480598 -0.015369700 -0.008636297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001836418 -0.056753290 0.035679227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009023912 0.058468354 -0.039996715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008950223 -0.058576406 -0.039835905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001964914 0.056816786 0.035563926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000001060 -0.000005851 -0.006734222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000873890 -0.000725463 0.001222893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000882233 0.000717372 0.001211719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005109901 0.018753492 0.005337673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005084442 -0.018752588 0.005376346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000578608 0.046786916 -0.021713803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004753706 -0.047043100 0.030972803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795762 0.047131235 0.030808581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000670250 -0.046819866 -0.021630739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001592346 0.002336652 -0.006907963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005498611 -0.003342085 0.004406719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005488399 0.003358397 0.004406061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001611502 -0.002347222 -0.006897396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000629465 -0.003160642 0.000189453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002982568 -0.001891288 0.001597529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003217923 -0.004581076 0.002024598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000634107 0.003167192 0.000182693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002983738 0.001898729 0.001584161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003222314 0.004582870 0.002025932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001395483 -0.005636146 -0.004201962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003095557 -0.005428554 0.000977481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002231112 -0.004899560 -0.001222914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003882882 0.002148550 -0.004945968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006269606 0.002931650 -0.001032080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002109962 0.005589908 -0.000293122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006271468 -0.002933687 -0.001014173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002111756 -0.005591647 -0.000273431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003889925 -0.002161127 -0.004933516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002229454 0.004896802 -0.001238180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003090140 0.005429501 0.000976476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001406394 0.005628338 -0.004208778</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058576406</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017029844</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">-1106.60666574062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669095396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025213343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669075502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000198948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669107644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669114515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669115533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669115557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669115558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60669115563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</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">-1106.60669116</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">1.101690218810e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.464130263136e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.320704037091e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255387.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203128 IEndB=      203128 NGot=   939524096 MDV=   477803198</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803198 LenY=   477742241</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=  30381 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="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="246">-18.818163 -18.818160 -18.801620 -18.801610 -18.771947 -18.771945 -18.756612 -18.756609 -10.043895 -10.043893 -10.031990 -10.031982 -9.961635 -9.961560 -9.957633 -9.957630 -9.956753 -9.943283 -9.943277 -9.884967 -9.884948 -1.024137 -1.021580 -1.005280 -1.004042 -0.943319 -0.942535 -0.928049 -0.927843 -0.832369 -0.706812 -0.700340 -0.667319 -0.662985 -0.651031 -0.624614 -0.614425 -0.565374 -0.546858 -0.525756 -0.497959 -0.484262 -0.481313 -0.459085 -0.446991 -0.438786 -0.434178 -0.426774 -0.416061 -0.412646 -0.406224 -0.405301 -0.404204 -0.398741 -0.388806 -0.387139 -0.379855 -0.378887 -0.366877 -0.361615 -0.352182 -0.343914 -0.343872 -0.341736 -0.333571 -0.316135 -0.315894 -0.310751 -0.301276 -0.300621 -0.282633 -0.268576 -0.268046 -0.265990 -0.250390 -0.249192 -0.242480 -0.241802 -0.226791 -0.217819 -0.072444 -0.058353 -0.051141 -0.030563 0.025597 0.034819 0.045589 0.050497 0.083702 0.090474 0.093053 0.100992 0.104975 0.106258 0.110115 0.128867 0.136908 0.143814 0.149083 0.152731 0.161088 0.163278 0.164237 0.171290 0.173401 0.176932 0.181761 0.183706 0.189112 0.189816 0.193389 0.203742 0.204896 0.207016 0.218875 0.224706 0.224904 0.228081 0.230871 0.234810 0.240599 0.250831 0.257447 0.259752 0.263086 0.264337 0.269820 0.276517 0.282137 0.296259 0.300481 0.303309 0.311827 0.337852 0.339944 0.349137 0.354995 0.360005 0.360695 0.372777 0.380541 0.399649 0.408555 0.421083 0.424565 0.427875 0.436844 0.447628 0.454690 0.479196 0.494073 0.494513 0.496939 0.510923 0.523162 0.526102 0.542758 0.548377 0.572773 0.587769 0.597275 0.606992 0.636109 0.659840 0.685007 0.685389 0.705640 0.714244 0.734167 0.782377 0.786129 0.789264 0.808180 0.821858 0.825883 0.831131 0.836955 0.842497 0.866342 0.866373 0.866873 0.874265 0.888845 0.903532 0.914219 0.918704 0.935584 0.946668 0.972217 0.982973 1.001830 1.008792 1.042884 1.042914 1.054945 1.068536 1.069907 1.070979 1.081198 1.091252 1.095603 1.097656 1.106448 1.131919 1.143624 1.179907 1.184986 1.193139 1.226415 1.235432 1.272704 1.290014 1.306605 1.335275 1.352654 1.388245 1.394426 1.676167 1.680184 1.732314 1.739982 1.795876 1.799586 1.825865 1.840145 22.302877 22.445340 22.500420 22.502540 22.514766 22.520520 22.539438 22.554297 22.581435 22.660392 22.662399 22.680568 22.693539 41.497188 41.498917 41.534474 41.540703 41.576197 41.582310 41.584388 41.584620</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.101690218810D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7876.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 10:18:56 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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.251769 -0.260385 -0.260394 -0.251778 -0.194005 -0.186159 -0.186256 -0.194063 0.284752 0.037307 0.037033 -0.775257 -0.775270 0.180422 0.153291 0.153453 0.180490 -0.507421 -0.504805 -0.504818 -0.507422 0.270425 0.228727 0.222912 0.270455 0.228746 0.222874 0.231226 0.240696 0.252084 0.242418 0.234686 0.243354 0.234683 0.243350 0.242422 0.252082 0.240697 0.231218</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">1.13241 0.85923 0.95145 0.90477 1.25573 1.10871 1.04994 0.46041 0.31461 0.22261 1.13240 0.85926 0.95265 0.89621 0.99402 1.18616 1.23508 0.17875 0.38812 0.44015 1.13240 0.85926 0.95265 0.89621 0.99364 1.18610 1.23551 0.17831 0.38808 0.44062 1.13241 0.85923 0.95145 0.90476 1.25571 1.10907 1.04961 0.46042 0.31501 0.22223 1.13253 0.85913 0.97674 0.86138 1.01941 1.14233 1.21539 0.34950 0.28834 0.36930 1.13252 0.85912 0.97367 0.87132 1.27801 1.05101 1.04982 0.43689 0.20449 0.38998 1.13252 0.85912 0.97367 0.87132 1.27834 1.05104 1.04945 0.43696 0.20447 0.38992 1.13253 0.85913 0.97674 0.86139 1.01949 1.14190 1.21574 0.34968 0.28794 0.36949 1.17443 0.81390 0.74038 0.48522 0.81981 0.91923 0.80751 0.11443 -0.01537 -0.06957 1.17421 0.81382 0.72734 0.58650 0.83419 0.87962 0.92256 -0.01256 -0.00540 0.06224 1.17421 0.81382 0.72733 0.58648 0.83408 0.87964 0.92265 -0.01290 -0.00539 0.06256 1.17420 0.81427 0.72398 0.72514 0.92736 0.89584 0.90437 0.20371 0.15989 0.19261 1.17420 0.81427 0.72398 0.72514 0.92746 0.89602 0.90409 0.20384 0.16002 0.19235 1.17460 0.81374 0.80064 0.28834 0.74827 0.89028 0.79905 0.16331 0.08797 0.04342 1.17460 0.81379 0.80400 0.24324 0.82605 0.87398 0.74578 0.04174 0.07675 0.16204 1.17460 0.81379 0.80400 0.24326 0.82620 0.87405 0.74555 0.04158 0.07672 0.16225 1.17460 0.81374 0.80064 0.28834 0.74821 0.89028 0.79911 0.16345 0.08796 0.04332 1.17437 0.81431 0.75159 0.67709 0.97047 0.73631 0.92405 0.19229 0.08531 0.18249 1.17437 0.81430 0.75242 0.67643 0.78857 0.88404 0.95637 0.12183 0.14531 0.18680 1.17437 0.81430 0.75242 0.67643 0.78823 0.88388 0.95687 0.12169 0.14524 0.18702 1.17437 0.81431 0.75159 0.67709 0.97039 0.73669 0.92375 0.19227 0.08546 0.18236 0.50814 0.21987 0.50703 0.26052 0.50838 0.28307 0.50815 0.21991 0.50703 0.26051 0.50838 0.28306 0.51371 0.25654 0.50966 0.24882 0.50902 0.24014 0.50955 0.24556 0.51253 0.24815 0.50958 0.24699 0.51253 0.24815 0.50958 0.24700 0.50955 0.24555 0.50902 0.24014 0.50966 0.24881 0.51370 0.25654</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.259876 -0.262791 -0.262797 -0.259885 -0.214034 -0.246842 -0.246824 -0.214021 0.210037 0.017466 0.017503 -0.721381 -0.721369 0.190377 0.238032 0.237998 0.190360 -0.508286 -0.500436 -0.500436 -0.508283 0.271989 0.232448 0.208550 0.271943 0.232461 0.208559 0.229757 0.241526 0.250839 0.244885 0.239322 0.243436 0.239322 0.243428 0.244894 0.250845 0.241527 0.229756</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">1.50935769e-03 -9.25391925e-04 -1.10602986e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0038 -0.0024 -2.8112</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8113</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.5775 -127.8610 -112.7570</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4312 0.0258 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8210 -14.4625 0.6415 -8.4312 0.0258 0.0016</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.1470 0.0763 -41.3457 0.0435 0.0743 -47.3271 -0.0365 0.1160 -70.3674 -21.2623</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2360.6363 -2322.6372 -1343.6443 -203.1903 -0.1072 -7.8197 0.6617 -0.9051 0.2982 -881.7860 -708.8510 -560.6346 -0.0426 -0.3288 -4.5242</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">-1106.6066912</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.912E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.568E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.2755663,-10.7524931,0.4769268,-6.2684205,0.0192158,0.0011835</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0015094 -0.0009254 -1.1060299</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="-0.95333571"
                        y3="-1.74831226"
                        z3="-1.32375269">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018269 -0.000008504 -0.000035986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000007245 -0.000001466 -0.000032017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004748 0.000003808 -0.000024242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006147 0.000001174 -0.000037057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000003071 -0.000056210 0.000037223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000020563 0.000059888 -0.000010802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017097 -0.000059927 0.000006421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024022 0.000047098 0.000024527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001897 0.000004055 0.000031581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000110617 -0.000015995 -0.000005252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000092819 0.000013204 -0.000005501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019214 0.000032208 0.000001690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020766 -0.000029295 -0.000003112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000064155 0.000074654 -0.000008572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000052361 -0.000074562 0.000027164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000037888 0.000067167 0.000009170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008855 -0.000053038 0.000012630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000005654 0.000000153 0.000006875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000683 0.000005715 0.000026863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000818 -0.000005185 0.000024889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000004209 0.000001535 0.000006283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002221 -0.000008731 -0.000007414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009270 -0.000007105 -0.000003971</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008207 -0.000013022 0.000002443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000487 0.000004404 -0.000013379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000008668 0.000006044 -0.000004660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000007950 0.000011017 0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001961 0.000002876 -0.000001231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005575 0.000003182 0.000002628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005039 -0.000002186 -0.000000650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001991 -0.000004136 -0.000008111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003649 0.000004274 0.000001021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000004583 0.000011650 -0.000006649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003447 -0.000004228 0.000000190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004617 -0.000011356 -0.000007244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001398 0.000004299 -0.000008762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000004640 0.000001689 0.000000896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004855 -0.000002107 0.000001824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002108 -0.000003046 -0.000001155</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.98865563"
                        y3="0.15883213"
                        z3="-0.20639084"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.98946486"
                        y3="-0.16052915"
                        z3="-0.19912289"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.95643629"
                        y3="1.74464011"
                        z3="-1.32471369"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.51514245"
                        y3="-2.56842387"
                        z3="0.78330799"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.62572617"
                        y3="2.02616854"
                        z3="0.01799769"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.6258231"
                        y3="-2.02745267"
                        z3="0.02434438"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.51310945"
                        y3="2.56854761"
                        z3="0.78223173"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00191346"
                        y3="0.00087292"
                        z3="1.8538324"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.74708943"
                        y3="-0.2320515"
                        z3="0.497276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74621665"
                        y3="0.23150539"
                        z3="0.49848163"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36267391"
                        y3="1.21565369"
                        z3="2.71192991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.35705878"
                        y3="-1.21246101"
                        z3="2.7147008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.09804643"
                        y3="-1.64563499"
                        z3="0.05373375"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.77959699"
                        y3="0.78360697"
                        z3="0.07367036"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.77967782"
                        y3="-0.78483471"
                        z3="0.07882572"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.09813822"
                        y3="1.64432348"
                        z3="0.0532654"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.24699019"
                        y3="-3.08430695"
                        z3="-1.88922715"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.09865691"
                        y3="1.0543878"
                        z3="-0.6129427"/>
                  <atom elementType="C"
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                        x3="4.10045271"
                        y3="-1.05671878"
                        z3="-0.60155517"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.25106272"
                        y3="3.07974125"
                        z3="-1.89178673"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.67062991"
                        y3="2.09413061"
                        z3="2.12888211"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.51340057"
                        y3="1.50917594"
                        z3="3.31517064"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.18073114"
                        y3="0.93195495"
                        z3="3.40017154"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.66620589"
                        y3="-2.09188237"
                        z3="2.13372075"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.52025552"
                        y3="-1.50498059"
                        z3="3.31662619"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.17371129"
                        y3="-0.92762982"
                        z3="3.40413904"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.10643835"
                        y3="-2.96820829"
                        z3="-2.9728658"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.28128464"
                        y3="-3.38239974"
                        z3="-1.64807215"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.54342652"
                        y3="-3.82385927"
                        z3="-1.47167416"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.83200825"
                        y3="1.58893347"
                        z3="-1.53979513"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.95238154"
                        y3="0.38168472"
                        z3="-0.7716819"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.30840403"
                        y3="1.78665667"
                        z3="0.1844041"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.95455746"
                        y3="-0.38425963"
                        z3="-0.75928312"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.30828259"
                        y3="-1.78770967"
                        z3="0.19746867"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.8360678"
                        y3="-1.59275276"
                        z3="-1.52819458"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.54637977"
                        y3="3.81983699"
                        z3="-1.47709486"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.28473641"
                        y3="3.37848543"
                        z3="-1.64878337"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.11300879"
                        y3="2.96177136"
                        z3="-2.97554487"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1342999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O8/c1-11(2)12(7(14)18-3,8(15)19-4)13(11,9(16)20-5)10(17)21-6/h1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,18,19,20,21,14,15,16,17,9,10,11,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15,16,17)(18,19,20,21)/CRV:7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:39OOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s1s5s10;s2s6s10;s3s7s11;s4s8s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000263732</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-Mar-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18O8)]</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="-0.95334"
                        y3="-1.74831"
                        z3="-1.32375"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.98866"
                        y3="0.15883"
                        z3="-0.20639"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.98947"
                        y3="-0.16053"
                        z3="-0.19912"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.95644"
                        y3="1.74464"
                        z3="-1.32471"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.51514"
                        y3="-2.56842"
                        z3="0.78331"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.62573"
                        y3="2.02617"
                        z3="0.0180"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.62582"
                        y3="-2.02745"
                        z3="0.02434"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.51311"
                        y3="2.56855"
                        z3="0.78223"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.00191"
                        y3="0.00087"
                        z3="1.85383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.74709"
                        y3="-0.23205"
                        z3="0.49728"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.74622"
                        y3="0.23151"
                        z3="0.49848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36267"
                        y3="1.21565"
                        z3="2.71193"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.35706"
                        y3="-1.21246"
                        z3="2.7147"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.09805"
                        y3="-1.64564"
                        z3="0.05373"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7796"
                        y3="0.78361"
                        z3="0.07367"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.77968"
                        y3="-0.78484"
                        z3="0.07883"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.09814"
                        y3="1.64432"
                        z3="0.05327"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.24699"
                        y3="-3.08431"
                        z3="-1.88923"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.09866"
                        y3="1.05439"
                        z3="-0.61294"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.10045"
                        y3="-1.05672"
                        z3="-0.60156"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.25106"
                        y3="3.07974"
                        z3="-1.89179"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.67063"
                        y3="2.09413"
                        z3="2.12888"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5134"
                        y3="1.50918"
                        z3="3.31517"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.18073"
                        y3="0.93196"
                        z3="3.40017"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.66621"
                        y3="-2.09188"
                        z3="2.13372"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.52026"
                        y3="-1.50498"
                        z3="3.31663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.17371"
                        y3="-0.92763"
                        z3="3.40414"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.10644"
                        y3="-2.96821"
                        z3="-2.97287"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.28129"
                        y3="-3.3824"
                        z3="-1.64807"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.54343"
                        y3="-3.82386"
                        z3="-1.47167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.83201"
                        y3="1.58893"
                        z3="-1.5398"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.95238"
                        y3="0.38169"
                        z3="-0.77168"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3084"
                        y3="1.78666"
                        z3="0.1844"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.95456"
                        y3="-0.38426"
                        z3="-0.75928"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.30828"
                        y3="-1.78771"
                        z3="0.19747"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.83607"
                        y3="-1.59275"
                        z3="-1.5282"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.54638"
                        y3="3.81984"
                        z3="-1.4771"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.28474"
                        y3="3.37848"
                        z3="-1.64878"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.11301"
                        y3="2.96177"
                        z3="-2.97555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C13H18O8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.1342999999998</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/C13H18O8/c1-11(2)12(7(14)18-3,8(15)19-4)13(11,9(16)20-5)10(17)21-6/h1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,18,19,20,21,14,15,16,17,9,10,11,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15,16,17)(18,19,20,21)/CRV:7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:39OOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s1s5s10;s2s6s10;s3s7s11;s4s8s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/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-6618.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=000263732-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=7GB</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">000263732</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000712 0.000074 0.044597 0.012048</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.949965e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1935.1292292192</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-0.953336"
                                 y3="-1.748312"
                                 z3="-1.323753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.988656"
                                 y3="0.158832"
                                 z3="-0.206391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.989465"
                                 y3="-0.160529"
                                 z3="-0.199123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.956436"
                                 y3="1.74464"
                                 z3="-1.324714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.515142"
                                 y3="-2.568424"
                                 z3="0.783308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.625726"
                                 y3="2.026169"
                                 z3="0.017998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.625823"
                                 y3="-2.027453"
                                 z3="0.024344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.513109"
                                 y3="2.568548"
                                 z3="0.782232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.001913"
                                 y3="0.000873"
                                 z3="1.853832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.747089"
                                 y3="-0.232051"
                                 z3="0.497276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.746217"
                                 y3="0.231505"
                                 z3="0.498482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.362674"
                                 y3="1.215654"
                                 z3="2.71193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.357059"
                                 y3="-1.212461"
                                 z3="2.714701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.098046"
                                 y3="-1.645635"
                                 z3="0.053734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.779597"
                                 y3="0.783607"
                                 z3="0.07367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.779678"
                                 y3="-0.784835"
                                 z3="0.078826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.098138"
                                 y3="1.644323"
                                 z3="0.053265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.24699"
                                 y3="-3.084307"
                                 z3="-1.889227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.098657"
                                 y3="1.054388"
                                 z3="-0.612943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.100453"
                                 y3="-1.056719"
                                 z3="-0.601555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.251063"
                                 y3="3.079741"
                                 z3="-1.891787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.67063"
                                 y3="2.094131"
                                 z3="2.128882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.513401"
                                 y3="1.509176"
                                 z3="3.315171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.180731"
                                 y3="0.931955"
                                 z3="3.400172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.666206"
                                 y3="-2.091882"
                                 z3="2.133721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.520256"
                                 y3="-1.504981"
                                 z3="3.316626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.173711"
                                 y3="-0.92763"
                                 z3="3.404139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.106438"
                                 y3="-2.968208"
                                 z3="-2.972866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.281285"
                                 y3="-3.3824"
                                 z3="-1.648072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.543427"
                                 y3="-3.823859"
                                 z3="-1.471674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.832008"
                                 y3="1.588933"
                                 z3="-1.539795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.952382"
                                 y3="0.381685"
                                 z3="-0.771682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.308404"
                                 y3="1.786657"
                                 z3="0.184404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.954557"
                                 y3="-0.38426"
                                 z3="-0.759283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.308283"
                                 y3="-1.78771"
                                 z3="0.197469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.836068"
                                 y3="-1.592753"
                                 z3="-1.528195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.54638"
                                 y3="3.819837"
                                 z3="-1.477095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.284736"
                                 y3="3.378485"
                                 z3="-1.648783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.113009"
                                 y3="2.961771"
                                 z3="-2.975545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1342999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O8/c1-11(2)12(7(14)18-3,8(15)19-4)13(11,9(16)20-5)10(17)21-6/h1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,18,19,20,21,14,15,16,17,9,10,11,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15,16,17)(18,19,20,21)/CRV:7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:39OOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s1s5s10;s2s6s10;s3s7s11;s4s8s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18O8</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>
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                                 id="a1"
                                 x3="-1.133982"
                                 y3="-1.635954"
                                 z3="-1.392632">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a2"
                                 x3="-2.955439"
                                 y3="0.474274"
                                 z3="-0.271268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.474289"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                           </atom>
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                                 y3="1.519861"
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                                 x3="-3.965149"
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                                 z3="-0.675761">
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                                 y3="3.120748"
                                 z3="-1.717061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.416197"
                                 y3="2.831325"
                                 z3="-3.042811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H18O8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.1342999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O8/c1-11(2)12(7(14)18-3,8(15)19-4)13(11,9(16)20-5)10(17)21-6/h1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,18,19,20,21,14,15,16,17,9,10,11,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15,16,17)(18,19,20,21)/CRV:7.3,8.3,9.3,10.3,14.1,15.1,16.1,17.1/rA:39OOOOO1O1O1O1CCCCCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s1s5s10;s2s6s10;s3s7s11;s4s8s11;s1;s2;s3;s4;s12;s12;s12;s13;s13;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3647264 0.3047704 0.2431421</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= 13203 NPrTT= 67656 LenC2= 11996 LenP2D= 38150.</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= 246 RedAO= T EigKep= 1.43D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 240 240 240 241 241 MxSgAt= 39 MxSgA2= 39.</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">-1106.08821096018</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.19238679193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104175831752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.33100976239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138622970453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1105.35553978876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.975469973624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.54006542085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.184525632090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.57142663542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031361214573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60596649314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034539857711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60652607818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000559585045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60656447995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038401768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60658251644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018036487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657299535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009521088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657162139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001373961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657358128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001959896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657360305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657363918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657363968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657363991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1106.60657363992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1106.60657364</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">1.101690850900e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.464130753811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.320704100052e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255795.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203536 IEndB=      203536 NGot=   939524096 MDV=   477802790</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802790 LenY=   477741833</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=  30381 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523456 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=469063787.</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= 30381 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.10D+02 5.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.50D+02 3.24D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.84D-01 4.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.40D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 3.47D-08 1.60D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 2.40D-12 9.58D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 9.21D-16 2.24D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 556 with 120 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 166.82 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">177.211 3.011 165.365 0.003 0.002 157.870</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.305 38.477 306.587 0.004 0.020 276.870</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">PT3966S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Mar  6 10:35:37 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="166">-0.07244 -0.05835 -0.05114 -0.03056 0.02559 0.03482 0.04560 0.05051 0.08371 0.09048 0.09306 0.10099 0.10497 0.10625 0.11012 0.12888 0.13691 0.14383 0.14910 0.15274 0.16109 0.16327 0.16424 0.17128 0.17338 0.17693 0.18176 0.18372 0.18912 0.18982 0.19341 0.20374 0.20492 0.20703 0.21888 0.22471 0.22491 0.22808 0.23087 0.23482 0.24059 0.25083 0.25745 0.25974 0.26304 0.26432 0.26980 0.27652 0.28213 0.29624 0.30048 0.30333 0.31184 0.33784 0.33996 0.34917 0.35500 0.36001 0.36067 0.37278 0.38057 0.39964 0.40853 0.42110 0.42463 0.42785 0.43687 0.44768 0.45471 0.47923 0.49409 0.49452 0.49697 0.51093 0.52327 0.52617 0.54277 0.54837 0.57284 0.58783 0.59730 0.60704 0.63618 0.65983 0.68502 0.68540 0.70566 0.71424 0.73419 0.78244 0.78616 0.78928 0.80819 0.82184 0.82589 0.83114 0.83695 0.84249 0.86635 0.86641 0.86687 0.87427 0.88884 0.90356 0.91420 0.91870 0.93560 0.94665 0.97223 0.98301 1.00181 1.00880 1.04287 1.04291 1.05495 1.06854 1.06991 1.07098 1.08121 1.09125 1.09561 1.09766 1.10646 1.13192 1.14363 1.17991 1.18499 1.19314 1.22642 1.23544 1.27268 1.29012 1.30663 1.33530 1.35265 1.38825 1.39443 1.67618 1.68021 1.73233 1.74001 1.79589 1.79959 1.82587 1.84013 22.30288 22.44534 22.50041 22.50254 22.51477 22.52053 22.53944 22.55431 22.58145 22.66041 22.66242 22.68058 22.69354 41.49719 41.49892 41.53448 41.54071 41.57620 41.58231 41.58439 41.58462</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O O O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.259894 -0.262801 -0.262807 -0.259901 -0.214067 -0.246891 -0.246874 -0.214057 0.210524 0.017287 0.017336 -0.721344 -0.721330 0.190559 0.238064 0.238026 0.190541 -0.508283 -0.500524 -0.500524 -0.508284 0.271922 0.232399 0.208492 0.271875 0.232413 0.208501 0.229760 0.241527 0.250832 0.244905 0.239340 0.243451 0.239340 0.243442 0.244914 0.250839 0.241530 0.229761</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.259894 -0.262801 -0.262807 -0.259901 -0.214067 -0.246891 -0.246874 -0.214057 0.210524 0.017287 0.017336 -0.008531 -0.008541 0.190559 0.238064 0.238026 0.190541 0.213837 0.227172 0.227173 0.213846</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">2.19562282e-04 -8.91326986e-06 -1.10598810e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77210713e+02 3.01054325e+00 1.65365409e+02 3.24323207e-03 2.28922447e-03 1.57870103e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.1237 -8.5534 -2.1429 0.0001 0.0006 0.0006 29.3755 55.5652 57.7968</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">29.3721 55.5627 57.7894 72.7520 73.0735 84.3596 85.2816 98.4251 98.5533 108.2836 118.8845 124.4043 125.5102 130.9947 134.9034 161.5014 180.3517 189.4715 192.7532 219.3618 226.3219 231.2805 241.8591 252.4301 274.6272 289.1435 294.3165 318.7169 321.1084 351.9958 380.7817 384.7406 405.4107 468.4695 499.5751 553.9333 624.7948 660.1548 663.3858 699.1714 728.2879 748.7350 765.3554 776.9490 794.1688 849.5097 889.1030 892.0899 918.0906 965.3320 967.6201 993.4150 1002.2292 1016.3992 1060.7630 1105.3080 1107.8355 1112.9161 1112.9888 1113.0771 1113.2555 1149.8798 1149.9010 1152.4755 1153.2106 1175.3969 1189.0418 1213.7595 1230.1269 1247.9914 1345.0893 1393.5276 1408.7490 1418.7164 1419.6384 1421.1966 1421.3306 1452.1047 1452.4836 1453.0461 1453.3277 1455.5761 1462.5083 1462.5354 1463.3239 1463.4641 1469.1470 1478.7922 1488.7525 1622.1485 1624.5593 1644.7788 1646.7143 2994.1966 2998.2322 3003.5529 3003.7266 3007.3895 3007.5481 3082.1231 3087.3237 3107.0806 3107.1850 3111.0286 3111.0646 3135.4769 3135.7273 3148.2850 3148.3982 3154.5857 3154.5898</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.9199 4.0180 4.3488 3.9222 3.6712 3.2862 2.5449 1.1716 1.1433 1.7225 1.1920 2.1111 1.9919 3.4350 1.8330 2.5046 3.8271 2.3153 5.3517 4.6534 2.4253 5.3944 7.4824 4.4794 1.9346 4.4308 4.4840 4.9097 4.7050 3.8909 5.4095 8.7742 5.3753 3.3695 3.3293 7.2022 8.8964 7.6925 8.2984 6.1890 6.3174 6.8587 6.3445 8.0463 8.4387 8.5875 8.1010 7.5012 7.7293 2.7114 1.3565 1.5347 8.8334 8.8852 4.4076 3.2166 1.8463 1.2654 1.2850 1.2638 1.2964 1.4786 1.5037 1.4526 1.4804 6.8331 6.2851 4.1202 7.5588 5.5730 5.6239 1.1938 1.1901 1.1801 1.1976 1.1847 1.1848 1.0497 1.0497 1.0500 1.0500 1.0472 1.0504 1.0515 1.0512 1.0513 1.0498 1.0925 1.0521 9.9112 9.9020 10.2436 10.4059 1.0395 1.0396 1.0291 1.0292 1.0294 1.0294 1.0978 1.0972 1.1046 1.1046 1.1048 1.1048 1.0971 1.0979 1.1048 1.1048 1.1049 1.1049</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0025 0.0073 0.0086 0.0122 0.0115 0.0138 0.0109 0.0067 0.0065 0.0119 0.0099 0.0192 0.0185 0.0347 0.0197 0.0385 0.0733 0.0490 0.1171 0.1319 0.0732 0.1700 0.2579 0.1682 0.0860 0.2183 0.2288 0.2938 0.2858 0.2840 0.4621 0.7652 0.5205 0.4357 0.4896 1.3021 2.0462 1.9752 2.1517 1.7825 1.9742 2.2654 2.1897 2.8618 3.1358 3.6514 3.7730 3.5172 3.8385 1.4887 0.7483 0.8924 5.2277 5.4081 2.9220 2.3153 1.3351 0.9234 0.9378 0.9225 0.9466 1.1519 1.1714 1.1367 1.1600 5.5621 5.2355 3.5763 6.7391 5.1140 5.9950 1.3658 1.3915 1.3995 1.4220 1.4098 1.4102 1.3041 1.3048 1.3062 1.3067 1.3072 1.3237 1.3252 1.3262 1.3266 1.3350 1.4077 1.3739 15.3659 15.3973 16.3274 16.6252 5.4908 5.5061 5.4700 5.4708 5.4852 5.4860 6.1445 6.1619 6.2830 6.2834 6.3001 6.3003 6.3549 6.3607 6.4520 6.4524 6.4783 6.4784</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">1.9346 0.3365 0.1404 3.0505 3.7191 2.5102 0.0460 0.0808 0.6624 0.7472 0.0591 0.0052 0.6518 1.9218 0.1945 2.7655 0.0822 1.1917 4.1894 0.3630 0.7378 5.1020 2.0433 1.1910 2.4475 44.1286 36.1519 13.9075 1.2467 0.4228 7.5218 0.3382 0.4392 0.4842 16.9481 18.9061 2.1062 0.8630 3.2899 26.1506 0.4074 2.3960 2.4669 0.0926 3.6808 36.9574 13.6569 3.3184 1.0024 0.0283 3.8853 6.6110 44.5306 77.6698 51.4028 162.1913 229.2165 0.1464 2.4892 0.0138 14.1561 37.0175 0.4404 14.0213 34.3805 174.8075 533.1752 119.6668 33.0408 90.8335 155.4511 30.0653 10.2920 40.8670 3.7368 40.9929 7.1856 2.8845 22.2203 0.3214 24.3157 20.8798 4.9253 24.3381 0.1643 11.8563 0.0761 0.1928 28.9251 418.9930 40.0265 79.7779 152.8226 6.3002 54.4969 48.1736 17.5331 61.4900 5.1414 0.0484 29.5465 0.3216 41.7579 3.9787 37.6938 4.4225 3.6323 1.3150 28.5267 1.1143 24.6665</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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