<?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-KIMIK2104</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145771</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.4743"
                        y3="0.9273"
                        z3="-0.6312"/>
                  <atom elementType="O" id="a2" x3="3.1743" y3="2.4473" z3="0.3946"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.6031"
                        y3="-2.8367"
                        z3="-1.1002"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.7207"
                        y3="2.7290"
                        z3="-0.3512"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.2611"
                        y3="-2.7584"
                        z3="0.0105"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.7883"
                        y3="2.8614"
                        z3="-0.2173"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.2360"
                        y3="-2.4486"
                        z3="0.1622"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.7899"
                        y3="-2.3087"
                        z3="0.3278"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.2964"
                        y3="0.3493"
                        z3="-0.0523"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0966"
                        y3="1.2589"
                        z3="-0.3976"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.0999"
                        y3="-1.0119"
                        z3="-0.7224"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8370"
                        y3="-1.7225"
                        z3="-0.2390"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7438"
                        y3="0.5813"
                        z3="-0.2664"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6218"
                        y3="-0.8213"
                        z3="-0.2160"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.5567"
                        y3="0.2121"
                        z3="1.4538"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.5785"
                        y3="1.3707"
                        z3="-0.2579"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.3438"
                        y3="-1.3953"
                        z3="-0.0837"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.6882"
                        y3="0.7861"
                        z3="-0.1473"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.8051"
                        y3="-0.5970"
                        z3="-0.0523"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.8197"
                        y3="-0.5898"
                        z3="1.6906"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.8909"
                        y3="1.6441"
                        z3="-0.1284"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.1334"
                        y3="-1.2310"
                        z3="0.0773"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.3369"
                        y3="-0.3751"
                        z3="0.1012"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.2199"
                        y3="1.0127"
                        z3="0.0010"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.6017"
                        y3="-0.9622"
                        z3="0.2248"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.3678"
                        y3="1.8137"
                        z3="0.0241"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.7432"
                        y3="-0.1603"
                        z3="0.2477"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.6265"
                        y3="1.2247"
                        z3="0.1475"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.1850"
                        y3="1.5808"
                        z3="-1.4447"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.9748"
                        y3="-1.6649"
                        z3="-0.6211"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.0358"
                        y3="-0.8627"
                        z3="-1.8118"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.9909"
                        y3="-2.1152"
                        z3="0.7731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.7120"
                        y3="-0.2409"
                        z3="1.9824"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.7181"
                        y3="1.2006"
                        z3="1.9009"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.6380"
                        y3="1.7817"
                        z3="-0.1976"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.7012"
                        y3="-1.6418"
                        z3="1.4166"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.6906"
                        y3="-0.1844"
                        z3="1.1673"/>
                  <atom elementType="H"
                        id="a38"
                        x3="6.0590"
                        y3="-0.5760"
                        z3="2.7602"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.9754"
                        y3="2.9286"
                        z3="0.1277"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.3822"
                        y3="-3.4163"
                        z3="-1.0477"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.1220"
                        y3="3.1501"
                        z3="-0.5766"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.6174"
                        y3="-3.0321"
                        z3="0.3128"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.3034"
                        y3="2.8958"
                        z3="-0.0521"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.7332"
                        y3="-0.5989"
                        z3="0.3433"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.5167"
                        y3="1.8469"
                        z3="0.1655"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.7400"
                        y3="-2.5013"
                        z3="0.4042"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2091999999997</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/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,28,26,27,11,24,25,12,23,14,18,19,13,21,22,17,16,10,9,8,3,6,7,5,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46OOOOOO1O1OCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s9;s3s11;s10;s12s13;s9;s4s13;s5s14;s16;s17s18;s15;s6s18;s7s19;s22;s21s23;s8s23;s24;s25;s26s27;s10;s11;s11;s12;s15;s15;s1;s20;s20;s20;s2;s3;s4;s5;s26;s27;s28;s8;/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-28472.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=000145771.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145771</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 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="46">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 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="46">0 0 0 0 0 0 0 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="46">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 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="49">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 18 18 19 20 20 20 21 22 23 23 24 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">9 35 10 39 12 40 16 41 17 42 21 22 25 46 10 11 15 13 29 12 30 31 14 32 14 16 17 20 33 34 18 19 19 21 22 36 37 38 24 23 24 25 26 27 28 43 28 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4341 0.972 1.4304 0.9719 1.4275 0.9725 1.3689 0.9686 1.3689 0.9685 1.2248 1.2249 1.3635 0.9724 1.5447 1.5299 1.5346 1.5187 1.099 1.5276 1.0964 1.1014 1.5131 1.0965 1.4088 1.4075 1.4072 1.5147 1.0946 1.0969 1.3995 1.3994 1.3913 1.4775 1.4775 1.0935 1.0939 1.0961 1.477 1.477 1.3963 1.3999 1.3999 1.3952 1.3952 1.0867 1.3935 1.087 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 10 12 16 17 25 1 1 1 10 10 11 2 2 2 9 9 13 9 9 9 12 12 30 3 3 3 11 11 14 10 10 14 12 12 13 9 9 9 20 20 33 4 4 13 5 5 14 16 16 19 17 17 18 15 15 15 36 36 37 6 6 18 7 7 19 22 22 24 21 21 23 8 8 23 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 5 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">35 39 40 41 42 46 10 11 15 11 15 15 9 13 29 13 29 29 12 30 31 30 31 31 11 14 32 14 32 32 14 16 16 13 17 17 20 33 34 33 34 34 13 18 18 14 19 19 19 21 21 18 22 22 36 37 38 37 38 38 18 24 24 19 23 23 24 25 25 23 26 26 23 27 27 28 43 43 28 44 44 27 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">108.2117 107.705 107.539 110.9069 110.958 109.6569 108.0828 106.6957 107.0311 109.0414 113.815 111.8465 108.8591 111.7922 106.2579 114.1943 108.8428 106.5373 112.4247 112.7651 108.6734 110.6962 109.1406 102.6209 107.9164 110.0266 107.4768 113.0614 110.039 108.1806 121.6306 119.1933 119.1082 121.5265 119.2004 119.2166 110.0113 112.3373 110.1479 110.4184 106.8995 106.8386 118.0396 120.9241 121.0346 117.8735 121.1264 121.0 119.7834 119.6839 120.5325 119.7754 119.6874 120.537 112.3198 113.1322 109.1428 108.84 106.2762 106.7576 120.5319 120.4357 119.0324 120.5261 120.4425 119.0314 120.4316 119.6429 119.9255 120.4341 119.6461 119.9198 123.062 116.9637 119.9743 119.9783 121.3325 118.6892 120.1023 120.9757 118.922 120.0998 119.9346 119.9656</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="136">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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">35 35 35 39 39 39 40 40 40 41 41 42 42 46 46 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 1 1 1 10 10 10 11 11 11 2 2 9 9 29 29 9 9 9 30 30 30 31 31 31 3 3 11 11 32 32 10 10 16 16 10 10 14 14 12 12 13 13 9 9 9 33 33 33 34 34 34 4 4 13 13 5 5 14 14 16 16 21 21 16 16 19 19 17 17 18 18 6 6 18 18 7 7 19 19 22 22 25 25 22 22 24 24 21 21 23 23 8 8 23 23 24 24 43 43 25 25 44 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 2 2 2 3 3 3 4 4 5 5 8 8 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 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">9 9 9 10 10 10 12 12 12 16 16 17 17 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">10 11 15 9 13 29 11 14 32 13 18 14 19 23 27 2 13 29 2 13 29 2 13 29 12 30 31 12 30 31 12 30 31 20 33 34 20 33 34 20 33 34 14 16 14 16 14 16 3 14 32 3 14 32 3 14 32 13 17 13 17 13 17 12 17 12 17 4 18 4 18 5 19 5 19 36 37 38 36 37 38 36 37 38 19 21 19 21 18 22 18 22 17 22 17 22 6 24 6 24 7 23 7 23 23 26 23 26 24 25 24 25 21 26 21 26 8 27 8 27 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">64.8278 -178.0274 -58.1469 64.6819 -168.2343 -52.391 59.4828 -176.7362 -59.16 164.6022 -15.8666 166.0459 -14.0802 179.9847 0.0231 -73.4504 160.8489 41.9642 170.9296 45.2289 -73.6559 45.2937 -80.407 160.7083 -177.6355 56.3636 -56.7123 -61.1272 172.8718 59.796 65.6409 -60.36 -173.4358 -55.5198 -178.9591 62.0714 -174.8631 61.6976 -57.2719 61.001 -62.4384 178.5921 -141.3436 41.679 -17.1993 165.8233 102.9835 -73.9939 168.6648 46.7394 -74.3417 -64.2221 173.8525 52.7714 48.0101 -73.9153 165.0036 -137.5175 45.2361 -16.7839 165.9697 105.3437 -71.9027 2.2774 179.5234 179.2572 -3.4967 -0.8714 179.5979 -177.9258 2.5435 -0.4033 179.7226 -177.7141 2.4118 -69.2297 54.4797 173.1762 55.3235 179.0329 -62.2705 171.1817 -65.1089 53.5877 -179.9231 -0.1025 -0.406 179.4146 179.8599 -0.3319 -0.2701 179.5381 -0.7444 179.449 179.4365 -0.37 0.4678 -179.458 -179.713 0.3612 0.2629 -179.6548 -179.9303 0.152 179.9453 -0.1055 -0.1288 179.8204 -179.8375 0.1423 0.0802 -179.94 -0.0847 179.9663 179.9355 -0.0135 0.0596 -179.9799 -179.9605 0.0 -179.9321 0.0419 0.0173 179.9913 179.9726 -0.022 0.0098 -179.9848 -0.0076 179.9907 -179.9822 0.016 -0.006 179.9958 179.9887 -0.0095</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">276</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">276</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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20910 NPrTT= 108522 LenC2= 17144 LenP2D= 53415.</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= 316 RedAO= T EigKep= 8.17D-05 NBF= 316</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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 22 out of a maximum of 276</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="132">0.00240 0.00316 0.00489 0.00571 0.00750 0.00958 0.01012 0.01183 0.01197 0.01310 0.01466 0.01643 0.01745 0.01788 0.01829 0.01842 0.01964 0.02029 0.02104 0.02116 0.02125 0.02130 0.02157 0.02160 0.02167 0.02174 0.02277 0.02626 0.03037 0.03468 0.03515 0.03904 0.04653 0.04747 0.04909 0.05358 0.05543 0.05722 0.05796 0.06116 0.06241 0.06935 0.07316 0.07807 0.08126 0.08447 0.09132 0.09816 0.11252 0.11927 0.12354 0.14378 0.15308 0.15699 0.15852 0.15936 0.15993 0.15996 0.16000 0.16002 0.16075 0.16248 0.16566 0.17484 0.18622 0.19082 0.20244 0.22089 0.22349 0.22849 0.23077 0.23642 0.23873 0.24706 0.24871 0.25012 0.25030 0.25086 0.25293 0.26001 0.27420 0.27789 0.28487 0.29168 0.29323 0.29955 0.30943 0.31297 0.31532 0.32518 0.33489 0.33571 0.33625 0.33979 0.34067 0.34099 0.34123 0.34276 0.34365 0.34410 0.34513 0.35169 0.35211 0.35272 0.36476 0.37209 0.39619 0.40122 0.40728 0.41203 0.42252 0.42878 0.44438 0.44650 0.44964 0.45886 0.45995 0.46354 0.46575 0.47142 0.48960 0.50154 0.51718 0.52547 0.52751 0.52869 0.52964 0.55333 0.80955 0.85938 0.92365 1.08500</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.38255038D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00125872 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000071 0.00000046</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="269">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
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                     </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">0.000581 0.000052 0.006372 0.001259</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.575066e-06</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="49">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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 18 18 19 20 20 20 21 22 23 23 24 25 26 26 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">9 35 10 39 12 40 16 41 17 42 21 22 25 46 10 11 15 13 29 12 30 31 14 32 14 16 17 20 33 34 18 19 19 21 22 36 37 38 24 23 24 25 26 27 28 43 28 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4768 0.9937 1.4673 0.9976 1.4715 0.997 1.3778 1.0669 1.376 1.0654 1.3081 1.3036 1.3886 0.9923 1.5525 1.537 1.5543 1.5285 1.1139 1.5347 1.1016 1.1054 1.5324 1.1128 1.407 1.4355 1.4392 1.5422 1.1082 1.1054 1.4249 1.4226 1.4284 1.4503 1.4659 1.1059 1.1043 1.1052 1.4814 1.4785 1.4401 1.432 1.4129 1.4201 1.409 1.0931 1.4073 1.0979 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">9 10 12 16 17 25 1 1 1 10 10 11 2 2 2 9 9 13 9 9 9 12 12 30 3 3 3 11 11 14 10 10 14 12 12 13 9 9 9 20 20 33 4 4 13 5 5 14 16 16 19 17 17 18 15 15 15 36 36 37 6 6 18 7 7 19 22 22 24 21 21 23 8 8 23 24 24 28 25 25 28 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 2 3 4 5 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">35 39 40 41 42 46 10 11 15 11 15 15 9 13 29 13 29 29 12 30 31 30 31 31 11 14 32 14 32 32 14 16 16 13 17 17 20 33 34 33 34 34 13 18 18 14 19 19 19 21 21 18 22 22 36 37 38 37 38 38 18 24 24 19 23 23 24 25 25 23 26 26 23 27 27 28 43 43 28 44 44 27 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">106.5035 107.6254 106.8953 106.2576 105.6263 110.6872 107.5694 105.8447 109.72 107.6608 111.5559 114.1409 106.7192 113.3854 109.165 112.3853 106.665 108.282 112.0319 110.2257 109.2478 109.7827 108.3545 107.0514 106.23 110.6418 109.1909 112.7576 110.3849 107.6139 121.1822 119.6305 119.155 122.1909 118.0286 119.7781 113.5498 109.8458 107.2124 110.1631 110.1135 105.617 119.2601 119.6187 121.1197 118.266 120.4105 121.3234 119.8418 119.7443 120.4118 118.7413 119.7305 121.528 112.2179 110.376 110.5239 107.8889 107.4322 108.2562 120.2327 120.718 119.0494 118.6464 122.7613 118.5923 119.6875 122.8735 117.4388 120.725 117.8218 121.4532 119.2134 120.3107 120.4759 119.8769 118.307 121.8161 120.7608 119.2842 119.955 119.9944 120.3236 119.682</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">35 35 35 39 39 39 40 40 40 41 41 42 42 46 46 1 1 1 11 11 11 15 15 15 1 1 1 10 10 10 15 15 15 1 1 1 10 10 10 11 11 11 2 2 9 9 29 29 9 9 9 30 30 30 31 31 31 3 3 11 11 32 32 10 10 16 16 10 10 14 14 12 12 13 13 9 9 9 33 33 33 34 34 34 4 4 13 13 5 5 14 14 16 16 21 21 16 16 19 19 17 17 18 18 6 6 18 18 7 7 19 19 22 22 25 25 22 22 24 24 21 21 23 23 8 8 23 23 24 24 43 43 25 25 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 2 2 2 3 3 3 4 4 5 5 8 8 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 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">9 9 9 10 10 10 12 12 12 16 16 17 17 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">10 11 15 9 13 29 11 14 32 13 18 14 19 23 27 2 13 29 2 13 29 2 13 29 12 30 31 12 30 31 12 30 31 20 33 34 20 33 34 20 33 34 14 16 14 16 14 16 3 14 32 3 14 32 3 14 32 13 17 13 17 13 17 12 17 12 17 4 18 4 18 5 19 5 19 36 37 38 36 37 38 36 37 38 19 21 19 21 18 22 18 22 17 22 17 22 6 24 6 24 7 23 7 23 23 26 23 26 24 25 24 25 21 26 21 26 8 27 8 27 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">54.1294 169.0056 -67.397 -175.7065 -51.4343 69.3705 175.5276 -61.7762 56.4858 179.7792 0.2168 179.4298 -0.4909 -179.8953 0.1 -69.2513 165.8641 47.3467 177.0851 52.2004 -66.317 51.1221 -73.7626 167.72 -179.5221 57.9163 -59.4482 -64.7086 172.7298 55.3653 59.7096 -62.852 179.7835 -62.336 173.8113 59.5164 178.561 54.7082 -59.5867 56.2506 -67.6021 178.103 -142.315 39.7715 -21.1785 160.908 96.3832 -81.5303 164.4734 43.1234 -77.2712 -72.7136 165.9364 45.5418 43.8797 -77.4702 162.1352 -128.6895 50.751 -9.8795 169.561 112.0918 -68.4677 -0.8655 179.7035 177.0577 -2.3732 0.544 -179.9003 -177.4119 2.1438 1.8487 -178.2313 -178.6968 1.2231 -68.8573 51.5183 171.2454 54.8227 175.1982 -65.0747 170.9189 -68.7055 51.0216 178.8614 -0.6054 -0.6927 179.8405 -179.8448 0.0138 0.237 -179.9045 -0.492 179.6522 178.9712 -0.8847 0.3713 -179.6642 -179.0924 0.8721 0.4405 -179.5062 -179.705 0.3482 179.6193 -0.4451 -0.3451 179.5905 -179.7628 0.1206 0.1816 -179.9349 -0.1762 179.8906 179.9341 0.0009 0.0857 -179.9095 179.9716 -0.0236 -179.9263 0.0502 0.0088 179.9852 -179.9579 0.0184 0.0373 -179.9863 0.0043 179.9855 -179.9713 0.0099 -0.0273 179.9914 -180.0035</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.4743"
                                 y3="0.9273"
                                 z3="-0.6312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.1743" y3="2.4473" z3="0.3946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.6031"
                                 y3="-2.8367"
                                 z3="-1.1002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.7207"
                                 y3="2.7290"
                                 z3="-0.3512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.2611"
                                 y3="-2.7584"
                                 z3="0.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.7883"
                                 y3="2.8614"
                                 z3="-0.2173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.2360"
                                 y3="-2.4486"
                                 z3="0.1622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.7899"
                                 y3="-2.3087"
                                 z3="0.3278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.2964"
                                 y3="0.3493"
                                 z3="-0.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0966"
                                 y3="1.2589"
                                 z3="-0.3976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.0999"
                                 y3="-1.0119"
                                 z3="-0.7224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8370"
                                 y3="-1.7225"
                                 z3="-0.2390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7438"
                                 y3="0.5813"
                                 z3="-0.2664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6218"
                                 y3="-0.8213"
                                 z3="-0.2160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.5567"
                                 y3="0.2121"
                                 z3="1.4538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.5785"
                                 y3="1.3707"
                                 z3="-0.2579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.3438"
                                 y3="-1.3953"
                                 z3="-0.0837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.6882"
                                 y3="0.7861"
                                 z3="-0.1473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.8051"
                                 y3="-0.5970"
                                 z3="-0.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.8197"
                                 y3="-0.5898"
                                 z3="1.6906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.8909"
                                 y3="1.6441"
                                 z3="-0.1284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.1334"
                                 y3="-1.2310"
                                 z3="0.0773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.3369"
                                 y3="-0.3751"
                                 z3="0.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.2199"
                                 y3="1.0127"
                                 z3="0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.6017"
                                 y3="-0.9622"
                                 z3="0.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.3678"
                                 y3="1.8137"
                                 z3="0.0241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.7432"
                                 y3="-0.1603"
                                 z3="0.2477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.6265"
                                 y3="1.2247"
                                 z3="0.1475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.1850"
                                 y3="1.5808"
                                 z3="-1.4447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.9748"
                                 y3="-1.6649"
                                 z3="-0.6211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.0358"
                                 y3="-0.8627"
                                 z3="-1.8118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.9909"
                                 y3="-2.1152"
                                 z3="0.7731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.7120"
                                 y3="-0.2409"
                                 z3="1.9824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.7181"
                                 y3="1.2006"
                                 z3="1.9009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.6380"
                                 y3="1.7817"
                                 z3="-0.1976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.7012"
                                 y3="-1.6418"
                                 z3="1.4166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.6906"
                                 y3="-0.1844"
                                 z3="1.1673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="6.0590"
                                 y3="-0.5760"
                                 z3="2.7602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.9754"
                                 y3="2.9286"
                                 z3="0.1277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.3822"
                                 y3="-3.4163"
                                 z3="-1.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.1220"
                                 y3="3.1501"
                                 z3="-0.5766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.6174"
                                 y3="-3.0321"
                                 z3="0.3128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.3034"
                                 y3="2.8958"
                                 z3="-0.0521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.7332"
                                 y3="-0.5989"
                                 z3="0.3433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.5167"
                                 y3="1.8469"
                                 z3="0.1655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.7400"
                                 y3="-2.5013"
                                 z3="0.4042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2091999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,28,26,27,11,24,25,12,23,14,18,19,13,21,22,17,16,10,9,8,3,6,7,5,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46OOOOOO1O1OCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s9;s3s11;s10;s12s13;s9;s4s13;s5s14;s16;s17s18;s15;s6s18;s7s19;s22;s21s23;s8s23;s24;s25;s26s27;s10;s11;s11;s12;s15;s15;s1;s20;s20;s20;s2;s3;s4;s5;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.420679 0.000000 9.903638 7.577730 8.454804 5.183769 6.506228 2.794596 4.767688 4.155067 8.787415 7.496859 8.957858 8.030135 6.241382 6.547991 9.179099 4.974099 5.701621 3.824238 4.302342 10.599018 2.487379 3.776979 2.420650 1.399932 2.792957 0.000000 11.304320 9.292091 8.867958 7.105543 6.546603 4.998813 4.188565 2.351769 10.057001 8.976224 9.927383 8.734826 7.541183 7.409127 10.376960 6.524070 6.219857 5.157977 4.966441 11.660493 4.270542 3.769097 2.420306 2.793534 1.395203 2.416278 0.000000 11.132052 8.888751 9.261644 6.542061 7.109690 4.188513 4.998884 3.635564 9.963443 8.740182 10.018082 8.970296 7.409899 7.540298 10.316460 6.219943 6.523982 4.966496 5.157946 11.691410 3.769181 4.270496 2.793523 2.420357 2.416345 1.395161 1.393515 0.000000 2.515897 2.033215 4.468959 2.930338 5.430972 5.280167 6.943013 9.048149 2.165775 1.099023 2.842684 3.533639 2.112924 3.118234 3.486575 2.871668 4.333810 4.161307 4.754207 4.635003 5.244179 6.205488 6.982158 6.590564 8.359831 7.697818 9.252481 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.4540 -167.2844 -164.2476</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0663 2.4423 -5.9426</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">39.5413 -21.2891 -18.2522 3.0663 2.4423 -5.9426</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-317.3297 5.3924 -7.9479 22.4481 -11.1090 44.4141 -18.0660 1.5141 -4.6400 4.3967</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9862.2973 -2748.1122 -529.2628 463.6741 1.8740 26.1303 -25.2845 -33.3966 -2.1827 -1991.6398 -2202.9361 -560.8286 20.2623 -55.0015 16.1198</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>
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                                 x3="5.657382"
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                                 z3="-0.581529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-2.775984"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="0.781863"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-2.788202"
                                 z3="-0.029645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.260327">
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                              </property>
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                                 y3="0.361273"
                                 z3="-0.072159">
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                                 y3="-0.1358"
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                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.532358"
                                 y3="1.258698"
                                 z3="0.217307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.391103"
                                 y3="1.484422"
                                 z3="-1.604479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.141841"
                                 y3="-1.61739"
                                 z3="-0.612779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.215741"
                                 y3="-0.805357"
                                 z3="-1.89056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.126541"
                                 y3="-2.206627"
                                 z3="0.614815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.499664"
                                 y3="-0.103084"
                                 z3="1.87037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.615413"
                                 y3="1.262358"
                                 z3="1.877028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.671472"
                                 y3="1.900611"
                                 z3="-0.259164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.417434"
                                 y3="-1.743712"
                                 z3="1.727556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.568648"
                                 y3="-0.393948"
                                 z3="1.514233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.711261"
                                 y3="-0.610012"
                                 z3="3.071057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.56541"
                                 y3="3.089694"
                                 z3="0.009803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.986432"
                                 y3="-3.313648"
                                 z3="-1.089982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.214389"
                                 y3="3.135963"
                                 z3="-0.406966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.631792"
                                 y3="-3.016189"
                                 z3="0.090532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.102332"
                                 y3="2.900175"
                                 z3="-0.03644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.677867"
                                 y3="-0.573581"
                                 z3="0.460876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.417848"
                                 y3="1.901041"
                                 z3="0.247194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.658641"
                                 y3="-2.602619"
                                 z3="0.522946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2091999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,28,26,27,11,24,25,12,23,14,18,19,13,21,22,17,16,10,9,8,3,6,7,5,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46OOOOOO1O1OCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s9;s3s11;s10;s12s13;s9;s4s13;s5s14;s16;s17s18;s15;s6s18;s7s19;s22;s21s23;s8s23;s24;s25;s26s27;s10;s11;s11;s12;s15;s15;s1;s20;s20;s20;s2;s3;s4;s5;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.335828 6.790803 6.056991 8.203525 6.932924 8.858636 8.304784 2.421689 5.402060 4.637499 5.360217 3.811611 3.320873 3.336747 5.869117 5.515886 5.740687 0.000000 5.657330 6.138418 0.996968 6.221836 1.977647 7.282258 4.298949 6.920756 4.516969 4.785729 3.268167 2.002999 3.974484 2.639909 5.042237 4.939752 2.612047 4.936031 3.940991 5.423365 6.285935 4.639156 6.078655 6.760925 7.070862 8.160114 8.419644 8.896491 5.025862 3.614086 3.449966 2.330596 4.621825 6.054298 6.438810 4.709033 6.025221 6.204695 6.522847 0.000000 6.264141 3.677197 6.695269 1.066851 5.968077 1.490997 6.040251 7.146833 5.401268 3.921343 6.095233 5.823899 3.292125 4.415324 5.824402 1.964543 4.612990 2.390292 3.815319 7.357074 2.198513 4.802084 4.715417 3.636384 6.024054 4.270183 6.412252 5.674031 4.142608 7.164212 6.112374 6.383504 5.428801 5.661627 6.015921 7.751442 7.884217 7.825747 2.811249 6.848913 0.000000 7.471404 6.824418 3.718395 5.969082 1.065355 6.040465 1.486532 4.133641 6.068697 5.805433 5.371736 3.868761 4.415973 3.279769 6.214924 4.615841 1.954006 3.814282 2.391585 6.921604 4.786970 2.213835 3.654418 4.707343 4.411667 6.041302 5.816207 6.504327 6.269948 5.982150 5.684284 3.880120 5.359377 7.002192 8.001771 6.394699 7.794191 7.409962 6.892780 2.887420 6.186332 0.000000 9.965454 7.470489 9.015628 4.904181 7.255754 2.430141 5.862329 5.319280 8.880657 7.530152 9.252234 8.473503 6.415160 6.945795 9.107461 5.024870 6.289486 4.090213 4.894147 10.542001 2.645598 4.680993 3.463627 2.157736 3.930650 1.093074 3.441208 2.191759 7.785543 10.305110 9.292959 8.874692 8.393202 9.074298 9.827308 10.737938 11.275002 10.875870 6.670595 8.763253 3.912670 6.860330 0.000000 12.473945 10.500512 9.876273 8.220806 7.434281 6.139249 5.052761 2.668827 11.137568 10.129581 11.018253 9.769272 8.670190 8.478918 11.229797 7.656957 7.221710 6.259123 5.987508 12.377601 5.394805 4.731623 3.464650 3.914176 2.178771 3.433666 1.097855 2.174572 10.482615 11.914183 11.146913 9.940671 10.285435 11.528848 12.615318 12.217609 13.289544 12.661155 9.952950 9.218633 7.502693 6.531348 4.352894 0.000000 12.140099 9.791112 10.439012 7.284385 8.280995 4.870514 6.261876 4.602513 10.939057 9.702469 11.110500 10.100080 8.416858 8.636251 11.087984 7.140576 7.654905 5.936311 6.248632 12.419241 4.654805 5.438487 3.960521 3.436803 3.445547 2.177080 2.168732 1.094345 9.990886 12.113848 11.178900 10.397281 10.247354 11.171263 12.099919 12.471952 13.248451 12.704128 9.064666 9.980629 6.358919 7.594876 2.537781 2.497404 0.000000 11.915127 10.371142 8.644920 8.435991 6.088530 6.851393 3.622463 0.992283 10.510366 9.755752 10.136843 8.735676 8.229790 7.679769 10.569469 7.539939 6.276195 6.128474 5.355788 11.519336 5.769330 3.897533 3.269322 4.425704 1.971411 4.665862 2.473834 3.875452 10.155182 10.904630 10.322722 8.794582 9.588419 11.060189 12.217292 11.174446 12.464649 11.821084 10.015026 7.845651 7.964668 5.062335 5.745933 2.271490 4.575520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3751863 0.1057518 0.0873130</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= 300 301 301 301 301 MxSgAt= 46 MxSgA2= 46.</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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= 20910 NPrTT= 108522 LenC2= 17233 LenP2D= 53510.</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= 316 RedAO= T EigKep= 8.88D-05 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46.</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">-1372.47437304224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.65003053682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175657494577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.85411953769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.204089000868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1371.39478961980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.459329917891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.84268948571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.447899865916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.99917634362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156486857906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00137372241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002197378795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00178527135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000411548939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00184855846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063287108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00189271790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044159442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204020854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147490640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204053520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204071142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204108475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000373328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204116624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204117028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204117083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000554</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204117088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.00204117092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1373.00204117</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">1.368893701390e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.634191167623e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.182357719835e+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=1270578723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322634 IEndB=      322634 NGot=  2818572288 MDV=  1563920914</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1563920914 LenY=  1563820617</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=  50086 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">-7.79423027e-01 2.22679801e-01 5.14759334e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="46">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="46">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 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">0.017674444 -0.001790328 -0.026418246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011418394 0.009621510 0.026039396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015479693 -0.010210002 -0.022594858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037519693 -0.004984808 -0.005525449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039531046 -0.000112203 0.001297142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001753836 0.088722763 -0.010997040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003341027 -0.085505004 0.010467652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019069713 -0.021108544 0.000170742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013056393 -0.017724582 0.003910757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005145127 -0.012193827 -0.007758702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000929773 0.010503575 -0.007535891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006756897 0.010699853 0.004086505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014868701 -0.007227226 0.006857293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013982838 0.007854006 -0.002996528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000536286 0.002800552 0.000343058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000312932 0.018840563 -0.000763597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005017046 -0.019116288 0.001268536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018065131 0.014550991 0.000172953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018218568 -0.010105950 0.001426301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007496793 -0.009402127 0.015403760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002882265 -0.072695155 0.005635886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008022438 0.068611291 -0.005934002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018512909 -0.018451752 -0.001018673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001518722 0.010446151 0.000498342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016592023 0.001279597 0.000933387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001849713 0.014014097 -0.000767375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010775940 0.012812323 -0.000018540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005980954 0.003791611 0.000032573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004582663 -0.004574609 -0.012203501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005149102 -0.001681609 0.007465181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005990444 0.002728938 -0.004246584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001443406 0.000203342 0.013301503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006485734 -0.001266455 0.002346056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005148502 0.008055624 0.000718147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008188602 0.015462816 0.007540719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000992305 -0.006992126 -0.003012887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002319503 0.001790718 -0.005401885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002277584 -0.001079858 0.007107080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010191519 0.013266077 -0.004587922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011178150 -0.012272158 -0.000974844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033755412 0.013087190 0.002792564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036870916 -0.007051413 0.001223910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005890342 0.004068413 -0.000585512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006012172 -0.005098818 0.000724399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004776916 0.003120587 0.000114336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016564913 -0.005687748 0.001463854</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.088722763</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017545939</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">-1373.08538460496</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541324911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028644147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08540452558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008723531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541383862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009313041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541417221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541424515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541425437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541425556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541425571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08541425571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1373.08541426</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.366808927018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.584186358174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.157854232900e+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=1270578723.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      322634 IEndB=      322634 NGot=  2818572288 MDV=  1563920914</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1563920914 LenY=  1563820617</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=  50086 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="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                     <array dataType="xsd:string" dictRef="x:label" size="316">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V 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="316">-18.829683 -18.810889 -18.804495 -18.792307 -18.784882 -18.755293 -18.749983 -18.747465 -10.021278 -10.020476 -10.017785 -10.008424 -10.004370 -9.964252 -9.963451 -9.963295 -9.962248 -9.957464 -9.953654 -9.953122 -9.952458 -9.952322 -9.951142 -9.950909 -9.940978 -9.891386 -9.886212 -9.873984 -1.014657 -1.006400 -1.001230 -0.968332 -0.962875 -0.935218 -0.920975 -0.911426 -0.831403 -0.815636 -0.773878 -0.740489 -0.724636 -0.713887 -0.710150 -0.676076 -0.666962 -0.638076 -0.627914 -0.615281 -0.587485 -0.574548 -0.563688 -0.561443 -0.540636 -0.519606 -0.508267 -0.498687 -0.488597 -0.475154 -0.471307 -0.465207 -0.458097 -0.449003 -0.443415 -0.436381 -0.431278 -0.413528 -0.412127 -0.408326 -0.405884 -0.403962 -0.401275 -0.390097 -0.386342 -0.383266 -0.372460 -0.369032 -0.362767 -0.357717 -0.353258 -0.342866 -0.338212 -0.333935 -0.331781 -0.325601 -0.320540 -0.311141 -0.303036 -0.293774 -0.289982 -0.280186 -0.277632 -0.272528 -0.264374 -0.254284 -0.251270 -0.241131 -0.234997 -0.223241 -0.217053 -0.215071 -0.212092 -0.159223 -0.107351 -0.080768 -0.055767 -0.018753 -0.010380 0.003033 0.045775 0.054352 0.061511 0.067236 0.075053 0.077385 0.095760 0.097893 0.101022 0.109358 0.114813 0.122888 0.126800 0.133785 0.137792 0.142867 0.147668 0.149128 0.153206 0.161096 0.164940 0.167136 0.171867 0.173815 0.182597 0.186726 0.187556 0.190733 0.198133 0.205968 0.207665 0.213689 0.220220 0.221932 0.225942 0.228707 0.230092 0.236785 0.241546 0.245322 0.248786 0.250888 0.259755 0.261372 0.266116 0.276764 0.278597 0.280197 0.297572 0.298622 0.302776 0.306917 0.313773 0.314527 0.323384 0.326433 0.334875 0.337490 0.340854 0.347592 0.351067 0.355274 0.356060 0.360465 0.363724 0.372709 0.374380 0.378940 0.381209 0.389119 0.392757 0.398297 0.417749 0.418930 0.426709 0.432231 0.434467 0.446569 0.450575 0.455010 0.469707 0.475690 0.481844 0.485312 0.493505 0.499048 0.502743 0.507463 0.522646 0.523742 0.531195 0.539837 0.552782 0.563988 0.566340 0.574347 0.584869 0.589012 0.595267 0.609733 0.614878 0.619935 0.627958 0.636346 0.646682 0.653040 0.670935 0.677594 0.690755 0.701600 0.706833 0.718924 0.736692 0.753089 0.768983 0.777367 0.789540 0.804269 0.810254 0.812181 0.831474 0.840174 0.842504 0.847663 0.857332 0.872276 0.885616 0.895690 0.899635 0.920277 0.925333 0.947832 0.956102 0.964684 0.968452 0.978998 0.985611 0.994112 1.011043 1.026227 1.042851 1.046612 1.058849 1.070910 1.082575 1.087710 1.099324 1.110564 1.117376 1.132344 1.141475 1.150965 1.160724 1.169088 1.173448 1.186613 1.194062 1.201265 1.207204 1.229856 1.232755 1.245674 1.251760 1.264155 1.268588 1.287115 1.304805 1.329415 1.381322 1.426619 1.452186 1.478725 1.625963 1.694768 1.709439 1.719834 1.736679 1.769651 1.818132 1.841232 22.219120 22.414869 22.484869 22.513828 22.533268 22.555799 22.574445 22.592988 22.610806 22.624682 22.638861 22.669820 22.679771 22.684616 22.692622 22.701570 22.732995 22.742987 22.761231 22.815938 41.483833 41.502217 41.520117 41.531542 41.539199 41.542681 41.549012 41.598114</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="316">29.116141 29.116032 29.115895 29.117122 29.116635 29.117814 29.117827 29.117424 15.953805 15.954589 15.955591 15.953855 15.953783 15.959133 15.952408 15.957572 15.952411 15.959895 15.953775 15.955394 15.951767 15.950029 15.950468 15.951961 15.953424 15.954657 15.957011 15.957240 2.558307 2.414971 2.435442 2.656454 2.680078 2.407769 2.517580 2.608086 1.620999 1.618522 1.642666 1.621738 1.840926 1.622399 1.893368 1.690876 1.546848 1.702403 1.672238 1.535496 1.774760 1.711811 1.739847 1.420528 1.644255 1.525473 1.767196 1.627815 1.692992 1.542867 1.693124 1.529634 1.525927 1.498637 1.469355 1.506659 1.146454 1.823272 1.817078 2.160098 1.564006 1.256247 1.572566 1.390066 1.343062 1.310358 1.756133 1.922033 1.585001 1.865837 1.747670 1.440155 2.019218 1.902177 2.042034 1.572177 1.340025 1.369189 1.807572 1.770991 1.710808 1.999199 1.603059 1.474374 1.995181 1.808446 2.301001 1.770506 2.522171 2.245554 2.173558 2.049609 2.245877 1.921355 1.840100 1.520531 1.828301 1.804326 2.026030 1.533155 1.924297 1.896837 1.766429 1.989794 1.865194 1.588633 1.801246 1.716529 1.640071 1.866786 1.840760 1.298278 2.089603 1.896181 1.425443 1.666912 1.796636 1.782218 1.768238 1.408453 1.776633 2.025473 1.973289 1.664981 1.542667 1.210769 1.596253 1.525212 1.568888 1.550530 1.568708 1.633141 1.950139 1.366178 1.471062 1.824175 2.096594 2.130262 2.121218 1.637724 1.680172 2.020761 1.403653 1.671963 1.431926 1.659105 1.989904 1.664204 1.972752 1.657194 1.596031 1.769536 2.129807 1.774674 1.728369 1.885940 1.783367 1.771027 1.983639 1.723116 1.920621 1.838183 1.900548 1.999657 1.941152 2.319481 1.657281 1.761832 1.848516 2.158440 2.250428 2.109172 2.279182 1.816358 1.724405 2.428201 2.310984 2.249277 2.760043 2.047465 2.064989 2.185674 1.991044 2.432689 2.161679 1.808471 2.293879 2.237258 1.913037 1.883024 2.099219 2.184866 2.322584 2.346435 2.139830 2.891471 2.371525 2.633707 2.483438 2.274839 2.024875 2.624309 2.752279 2.335502 2.392647 2.974385 2.760127 2.272260 2.474583 2.508974 2.647059 2.432883 2.241082 2.366083 2.511002 2.649472 2.587386 2.477034 2.486984 2.417837 2.637886 2.662806 2.471283 2.646456 2.734931 2.579293 2.727571 2.838627 2.926400 2.837991 2.887982 2.850181 2.767157 2.753815 2.876513 2.873369 2.649271 2.717933 2.768633 2.984403 2.801064 2.815635 2.840787 2.846853 2.896895 2.839719 2.804096 2.866097 2.683736 2.926142 2.719947 2.913155 2.925986 3.075701 3.007329 3.038653 2.975311 3.086653 3.034772 3.022064 3.023392 3.146136 3.004938 2.975420 3.124684 3.125936 2.808074 3.363602 2.859311 2.948791 3.262860 3.147183 5.256093 5.071573 5.151160 5.091304 5.092156 4.791879 5.063833 5.275137 57.414519 57.409551 57.415992 57.416791 57.411672 57.411872 57.408008 57.410657 57.408415 57.407763 57.405843 57.391091 57.391975 57.381957 57.392416 57.396083 57.400372 57.391220 57.388043 57.389651 105.845633 105.843857 105.847588 105.848489 105.845154 105.846392 105.838430 105.841808</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.366808927018D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18793.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T13:30:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O O O O C C C C C C C 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="46">-0.417824 -0.391133 -0.399846 -0.348992 -0.347739 -0.253712 -0.229279 -0.363247 0.276401 -0.301776 -0.626977 -0.211309 0.154524 0.212402 -0.464883 -0.094299 -0.111089 0.059164 0.091725 -0.717841 -0.107210 -0.051583 0.080884 0.394067 0.237274 -0.427141 -0.459768 -0.207500 0.262845 0.235839 0.264318 0.243348 0.237552 0.217486 0.313278 0.218811 0.237224 0.219977 0.330453 0.341649 0.387732 0.388059 0.293847 0.229470 0.243840 0.360977</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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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.15922 -0.10735 -0.08077 -0.05577 -0.01875 -0.01038 0.00303 0.04578 0.05435 0.06151 0.06724 0.07505 0.07739 0.09576 0.09789 0.10102 0.10936 0.11481 0.12289 0.12680 0.13378 0.13779 0.14287 0.14767 0.14913 0.15321 0.16110 0.16494 0.16714 0.17187 0.17381 0.18260 0.18673 0.18756 0.19073 0.19813 0.20597 0.20766 0.21369 0.22022 0.22193 0.22594 0.22871 0.23009 0.23679 0.24155 0.24532 0.24879 0.25089 0.25976 0.26137 0.26612 0.27676 0.27860 0.28020 0.29757 0.29862 0.30278 0.30692 0.31377 0.31453 0.32338 0.32643 0.33488 0.33749 0.34085 0.34759 0.35107 0.35527 0.35606 0.36047 0.36372 0.37271 0.37438 0.37894 0.38121 0.38912 0.39276 0.39830 0.41775 0.41893 0.42671 0.43223 0.43447 0.44657 0.45058 0.45501 0.46971 0.47569 0.48184 0.48531 0.49351 0.49905 0.50274 0.50746 0.52265 0.52374 0.53119 0.53984 0.55278 0.56399 0.56634 0.57435 0.58487 0.58901 0.59527 0.60973 0.61488 0.61993 0.62796 0.63635 0.64668 0.65304 0.67094 0.67759 0.69076 0.70160 0.70683 0.71892 0.73669 0.75309 0.76898 0.77737 0.78954 0.80427 0.81025 0.81218 0.83147 0.84017 0.84250 0.84766 0.85733 0.87228 0.88562 0.89569 0.89964 0.92028 0.92533 0.94783 0.95610 0.96468 0.96845 0.97900 0.98561 0.99411 1.01104 1.02623 1.04285 1.04661 1.05885 1.07091 1.08258 1.08771 1.09932 1.11056 1.11738 1.13234 1.14147 1.15096 1.16072 1.16909 1.17345 1.18661 1.19406 1.20126 1.20720 1.22986 1.23275 1.24567 1.25176 1.26416 1.26859 1.28712 1.30481 1.32941 1.38132 1.42662 1.45219 1.47872 1.62596 1.69477 1.70944 1.71983 1.73668 1.76965 1.81813 1.84123 22.21912 22.41487 22.48487 22.51383 22.53327 22.55580 22.57445 22.59299 22.61081 22.62468 22.63886 22.66982 22.67977 22.68462 22.69262 22.70157 22.73299 22.74299 22.76123 22.81594 41.48383 41.50222 41.52012 41.53154 41.53920 41.54268 41.54901 41.59811</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="316">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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="316">-18.82968 -18.81089 -18.80450 -18.79231 -18.78488 -18.75529 -18.74998 -18.74746 -10.02128 -10.02048 -10.01778 -10.00842 -10.00437 -9.96425 -9.96345 -9.96330 -9.96225 -9.95746 -9.95365 -9.95312 -9.95246 -9.95232 -9.95114 -9.95091 -9.94098 -9.89139 -9.88621 -9.87398 -1.01466 -1.00640 -1.00123 -0.96833 -0.96288 -0.93522 -0.92098 -0.91143 -0.83140 -0.81564 -0.77388 -0.74049 -0.72464 -0.71389 -0.71015 -0.67608 -0.66696 -0.63808 -0.62791 -0.61528 -0.58748 -0.57455 -0.56369 -0.56144 -0.54064 -0.51961 -0.50827 -0.49869 -0.48860 -0.47515 -0.47131 -0.46521 -0.45810 -0.44900 -0.44341 -0.43638 -0.43128 -0.41353 -0.41213 -0.40833 -0.40588 -0.40396 -0.40128 -0.39010 -0.38634 -0.38327 -0.37246 -0.36903 -0.36277 -0.35772 -0.35326 -0.34287 -0.33821 -0.33394 -0.33178 -0.32560 -0.32054 -0.31114 -0.30304 -0.29377 -0.28998 -0.28019 -0.27763 -0.27253 -0.26437 -0.25428 -0.25127 -0.24113 -0.23500 -0.22324 -0.21705 -0.21507 -0.21209 -0.15922 -0.10735 -0.08077 -0.05577 -0.01875 -0.01038 0.00303 0.04578 0.05435 0.06151 0.06724 0.07505 0.07739 0.09576 0.09789 0.10102 0.10936 0.11481 0.12289 0.12680 0.13378 0.13779 0.14287 0.14767 0.14913 0.15321 0.16110 0.16494 0.16714 0.17187 0.17381 0.18260 0.18673 0.18756 0.19073 0.19813 0.20597 0.20766 0.21369 0.22022 0.22193 0.22594 0.22871 0.23009 0.23679 0.24155 0.24532 0.24879 0.25089 0.25976 0.26137 0.26612 0.27676 0.27860 0.28020 0.29757 0.29862 0.30278 0.30692 0.31377 0.31453 0.32338 0.32643 0.33488 0.33749 0.34085 0.34759 0.35107 0.35527 0.35606 0.36047 0.36372 0.37271 0.37438 0.37894 0.38121 0.38912 0.39276 0.39830 0.41775 0.41893 0.42671 0.43223 0.43447 0.44657 0.45058 0.45501 0.46971 0.47569 0.48184 0.48531 0.49351 0.49905 0.50274 0.50746 0.52265 0.52374 0.53119 0.53984 0.55278 0.56399 0.56634 0.57435 0.58487 0.58901 0.59527 0.60973 0.61488 0.61993 0.62796 0.63635 0.64668 0.65304 0.67094 0.67759 0.69076 0.70160 0.70683 0.71892 0.73669 0.75309 0.76898 0.77737 0.78954 0.80427 0.81025 0.81218 0.83147 0.84017 0.84250 0.84766 0.85733 0.87228 0.88562 0.89569 0.89964 0.92028 0.92533 0.94783 0.95610 0.96468 0.96845 0.97900 0.98561 0.99411 1.01104 1.02623 1.04285 1.04661 1.05885 1.07091 1.08258 1.08771 1.09932 1.11056 1.11738 1.13234 1.14147 1.15096 1.16072 1.16909 1.17345 1.18661 1.19406 1.20126 1.20720 1.22986 1.23275 1.24567 1.25176 1.26416 1.26859 1.28712 1.30481 1.32941 1.38132 1.42662 1.45219 1.47872 1.62596 1.69477 1.70944 1.71983 1.73668 1.76965 1.81813 1.84123 22.21912 22.41487 22.48487 22.51383 22.53327 22.55580 22.57445 22.59299 22.61081 22.62468 22.63886 22.66982 22.67977 22.68462 22.69262 22.70157 22.73299 22.74299 22.76123 22.81594 41.48383 41.50222 41.52012 41.53154 41.53920 41.54268 41.54901 41.59811</array>
                        <matrix cols="316"
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                           <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  C  1S</scalar>
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                           <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">23  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <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>
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                           <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">28  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                           <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>
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  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="316">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="316">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="316">1.13235 0.85940 0.94352 0.93684 1.11091 1.04766 1.27771 0.39001 0.26740 0.48909 1.13230 0.85951 0.93777 0.92758 1.18933 1.02061 1.24010 0.42366 0.28311 0.46768 1.13236 0.85943 0.94537 0.92739 1.18718 1.09701 1.14996 0.39992 0.33108 0.41370 1.13228 0.85947 0.93944 0.91431 1.20707 1.01534 1.23419 0.41380 0.24611 0.49869 1.13229 0.85945 0.94150 0.91178 1.19990 1.02591 1.22879 0.37636 0.26263 0.49941 1.13247 0.85926 0.95922 0.90415 1.29268 1.03744 1.05391 0.45265 0.22981 0.41078 1.13248 0.85922 0.96299 0.90250 1.31358 1.02973 1.03674 0.44685 0.21238 0.40218 1.13235 0.85935 0.95657 0.89634 1.10664 1.05144 1.28733 0.28826 0.29028 0.50054 1.17449 0.81387 0.73891 0.50374 0.75050 0.86257 0.88597 -0.04223 0.00062 -0.01152 1.17440 0.81387 0.73009 0.66048 0.88595 0.77518 0.89952 0.11431 0.08333 0.16314 1.17422 0.81410 0.72071 0.66364 0.89265 0.87637 0.92040 0.17479 0.10926 0.22700 1.17440 0.81398 0.73292 0.61863 0.88325 0.81682 0.85741 0.08020 0.11427 0.12109 1.17435 0.81363 0.75066 0.47235 0.90934 0.91918 0.76652 -0.08277 -0.06291 0.22502 1.17438 0.81361 0.75211 0.48355 0.90938 0.92125 0.75399 -0.07461 -0.09716 0.21291 1.17427 0.81421 0.72167 0.63211 0.89513 0.92010 0.85269 0.16097 0.17101 0.10627 1.17442 0.81367 0.76699 0.39023 0.96146 0.78917 0.78051 0.09162 0.04271 0.18310 1.17441 0.81368 0.76653 0.38663 0.96145 0.79055 0.78166 0.12030 0.04779 0.18439 1.17417 0.81374 0.73793 0.48346 0.90663 0.91612 0.84290 -0.04512 -0.17432 0.25565 1.17418 0.81375 0.73702 0.49676 0.90511 0.91263 0.84148 -0.04072 -0.15601 0.25689 1.17423 0.81435 0.72226 0.69731 0.89647 0.89679 0.91459 0.18878 0.18971 0.21970 1.17451 0.81360 0.77969 0.38352 0.94951 0.84374 0.70869 0.18236 0.07559 0.18091 1.17451 0.81364 0.77903 0.37397 0.93816 0.84542 0.71762 0.13370 0.04836 0.17642 1.17427 0.81375 0.74322 0.50706 0.89614 0.90905 0.82090 -0.04026 -0.21791 0.23453 1.17434 0.81372 0.75106 0.49488 0.91725 0.91163 0.78018 -0.08836 -0.35276 0.22074 1.17445 0.81380 0.77435 0.35468 0.95998 0.77794 0.78676 -0.03024 0.02324 0.18408 1.17435 0.81398 0.75248 0.57645 0.90795 0.96692 0.74627 0.06305 0.20719 0.21301 1.17434 0.81408 0.74783 0.55337 0.91599 0.92153 0.79184 0.11633 0.10974 0.26306 1.17442 0.81408 0.75830 0.53454 0.94587 0.92046 0.73518 0.09536 -0.00218 0.22376 0.50874 0.22936 0.51180 0.23297 0.50830 0.23270 0.51414 0.24551 0.51565 0.27483 0.51047 0.24483 0.48165 0.16911 0.51310 0.27394 0.50778 0.25099 0.51083 0.27594 0.46570 0.13605 0.47247 0.14384 0.42133 0.17524 0.42384 0.17859 0.50888 0.18722 0.51167 0.25792 0.51395 0.23940 0.48206 0.15123</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="46">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O O O O C C C C C C C 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="46">-0.454885 -0.481660 -0.443393 -0.460706 -0.438012 -0.332360 -0.298650 -0.369101 0.323081 -0.300284 -0.573146 -0.212974 0.114636 0.150606 -0.448420 0.006130 -0.027392 0.088841 0.058911 -0.714203 -0.092114 -0.000837 0.159243 0.377310 0.180960 -0.421652 -0.408101 -0.199792 0.261904 0.255229 0.258991 0.240349 0.209520 0.244697 0.349242 0.212962 0.241227 0.213238 0.398258 0.383690 0.403429 0.397572 0.303895 0.230410 0.246644 0.366708</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">-3.52469359e+00 3.28540453e-01 7.68113951e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.9589 0.8351 1.9524</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.2071</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.9886 -170.1293 -167.0313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0146 4.6649 -4.6655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.3944 -12.7462 -9.6482 5.0146 4.6649 -4.6655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-559.5348 16.6917 2.2414 -58.3849 -19.2909 68.3247 -36.7746 7.7080 7.2003 -13.2339</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10394.8099 -2879.4016 -632.9426 367.7473 58.6376 85.8679 -1.0223 44.0342 -1.7665 -2296.0884 -2210.8333 -615.7856 -78.6655 17.1088 45.4051</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">-1373.0854143</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.985E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.741E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.6497148,-9.4764916,-7.1732232,3.7282575,3.4682156,-3.4686756</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H18O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.5246936 0.3285405 0.768114</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="5.65738192"
                        y3="0.96080883"
                        z3="-0.58152896">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000058889 0.000019101 -0.000002907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000041049 -0.000034434 -0.000085325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000161886 0.000204448 0.000081618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000304336 0.000117154 -0.000005964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000458966 0.000177584 -0.000058785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000035615 -0.000178307 0.000023972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006395 -0.000174207 0.000032809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007049 0.000021889 0.000000269</array>
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                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
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                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
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                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2091999999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
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      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000145771</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
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               </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>
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            </parameterList>
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                      id="zmat"
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                        id="a22"
                        x3="-2.01461"
                        y3="-1.28736"
                        z3="0.09643"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.23017"
                        y3="-0.44705"
                        z3="0.14279"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.11349"
                        y3="0.98326"
                        z3="0.02242"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.54532"
                        y3="-0.99075"
                        z3="0.30193"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.25034"
                        y3="1.82142"
                        z3="0.05945"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.67862"
                        y3="-0.1358"
                        z3="0.33784"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-5.53236"
                        y3="1.2587"
                        z3="0.21731"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.3911"
                        y3="1.48442"
                        z3="-1.60448"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.14184"
                        y3="-1.61739"
                        z3="-0.61278"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.21574"
                        y3="-0.80536"
                        z3="-1.89056"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.12654"
                        y3="-2.20663"
                        z3="0.61482"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.49966"
                        y3="-0.10308"
                        z3="1.87037"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.61541"
                        y3="1.26236"
                        z3="1.87703"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.67147"
                        y3="1.90061"
                        z3="-0.25916"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.41743"
                        y3="-1.74371"
                        z3="1.72756"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.56865"
                        y3="-0.39395"
                        z3="1.51423"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.71126"
                        y3="-0.61001"
                        z3="3.07106"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.56541"
                        y3="3.08969"
                        z3="0.0098"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.98643"
                        y3="-3.31365"
                        z3="-1.08998"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.21439"
                        y3="3.13596"
                        z3="-0.40697"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.63179"
                        y3="-3.01619"
                        z3="0.09053"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.10233"
                        y3="2.90018"
                        z3="-0.03644"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.67787"
                        y3="-0.57358"
                        z3="0.46088"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.41785"
                        y3="1.90104"
                        z3="0.24719"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.65864"
                        y3="-2.60262"
                        z3="0.52295"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a35" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a39" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a40" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a41" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a42" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a46" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 18 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2091999999997</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/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,28,26,27,11,24,25,12,23,14,18,19,13,21,22,17,16,10,9,8,3,6,7,5,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46OOOOOO1O1OCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s9;s3s11;s10;s12s13;s9;s4s13;s5s14;s16;s17s18;s15;s6s18;s7s19;s22;s21s23;s8s23;s24;s25;s26s27;s10;s11;s11;s12;s15;s15;s1;s20;s20;s20;s2;s3;s4;s5;s26;s27;s28;s8;/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-16790.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=000145771-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000145771</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="46">16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 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="46">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 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="46">0 0 0 0 0 0 0 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="46">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 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">0.000563 0.000098 0.028421 0.006689</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">-3.949131e-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">2686.4378378573</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">744</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">316</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">46</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="5.657382"
                                 y3="0.960809"
                                 z3="-0.581529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.353567"
                                 y3="2.521705"
                                 z3="0.236583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.769665"
                                 y3="-2.775984"
                                 z3="-1.39232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.781863"
                                 y3="2.757359"
                                 z3="-0.455058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.40192"
                                 y3="-2.788202"
                                 z3="-0.029645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.682623"
                                 y3="2.921814"
                                 z3="-0.260327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.0511"
                                 y3="-2.586704"
                                 z3="0.194871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.700518"
                                 y3="-2.365543"
                                 z3="0.420864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.407589"
                                 y3="0.361273"
                                 z3="-0.072159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.23355"
                                 y3="1.271747"
                                 z3="-0.522487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.26024"
                                 y3="-0.984066"
                                 z3="-0.80056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.986201"
                                 y3="-1.729561"
                                 z3="-0.380661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.874309"
                                 y3="0.591702"
                                 z3="-0.36047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.76484"
                                 y3="-0.809037"
                                 z3="-0.285659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.476194"
                                 y3="0.241753"
                                 z3="1.47602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.6811"
                                 y3="1.389172"
                                 z3="-0.327918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.470281"
                                 y3="-1.417313"
                                 z3="-0.12666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.602076"
                                 y3="0.788648"
                                 z3="-0.176092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.714073"
                                 y3="-0.631306"
                                 z3="-0.068354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.606513"
                                 y3="-0.682186"
                                 z3="1.973238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.787804"
                                 y3="1.623198"
                                 z3="-0.143587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.014611"
                                 y3="-1.287362"
                                 z3="0.096434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.23017"
                                 y3="-0.447051"
                                 z3="0.142787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.113491"
                                 y3="0.983262"
                                 z3="0.022422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.54532"
                                 y3="-0.990746"
                                 z3="0.301933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.250341"
                                 y3="1.821422"
                                 z3="0.059447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.678619"
                                 y3="-0.1358"
                                 z3="0.33784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.532358"
                                 y3="1.258698"
                                 z3="0.217307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.391103"
                                 y3="1.484422"
                                 z3="-1.604479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.141841"
                                 y3="-1.61739"
                                 z3="-0.612779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.215741"
                                 y3="-0.805357"
                                 z3="-1.89056">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.126541"
                                 y3="-2.206627"
                                 z3="0.614815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.499664"
                                 y3="-0.103084"
                                 z3="1.87037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.615413"
                                 y3="1.262358"
                                 z3="1.877028">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.671472"
                                 y3="1.900611"
                                 z3="-0.259164">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.417434"
                                 y3="-1.743712"
                                 z3="1.727556">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.568648"
                                 y3="-0.393948"
                                 z3="1.514233">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.711261"
                                 y3="-0.610012"
                                 z3="3.071057">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.56541"
                                 y3="3.089694"
                                 z3="0.009803">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.986432"
                                 y3="-3.313648"
                                 z3="-1.089982">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.214389"
                                 y3="3.135963"
                                 z3="-0.406966">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.631792"
                                 y3="-3.016189"
                                 z3="0.090532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.102332"
                                 y3="2.900175"
                                 z3="-0.03644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.677867"
                                 y3="-0.573581"
                                 z3="0.460876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.417848"
                                 y3="1.901041"
                                 z3="0.247194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.658641"
                                 y3="-2.602619"
                                 z3="0.522946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2091999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,28,26,27,11,24,25,12,23,14,18,19,13,21,22,17,16,10,9,8,3,6,7,5,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46OOOOOO1O1OCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s9;s3s11;s10;s12s13;s9;s4s13;s5s14;s16;s17s18;s15;s6s18;s7s19;s22;s21s23;s8s23;s24;s25;s26s27;s10;s11;s11;s12;s15;s15;s1;s20;s20;s20;s2;s3;s4;s5;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.873448 3.859079 4.669846 4.668324 2.187408 5.915521 5.912410 6.956545 6.951897 8.244374 8.188146 9.305407 9.282483 3.821850 3.340044 3.892370 2.478010 0.000000 2.687217 2.422658 5.513949 4.729668 6.147842 6.854731 7.879551 10.102903 2.157423 2.768990 3.513125 4.086939 3.601365 4.134448 1.105361 4.511839 5.327056 5.626890 5.981128 2.184671 6.724156 7.323169 8.214794 7.953202 9.564331 9.067400 10.501954 10.282604 3.697180 3.843073 4.316237 3.980424 1.763341 0.000000 0.993653 2.450348 5.619170 4.967964 7.057324 7.424660 8.943168 11.235688 2.000483 2.531457 3.256693 4.517033 4.017705 4.754437 2.681672 5.016982 6.170783 6.371873 6.871841 3.414481 7.465327 8.328595 9.214788 8.837216 10.632855 9.927243 11.546772 11.232314 2.680143 3.575176 3.478918 4.910185 3.642315 2.466971 0.000000 3.564251 4.967528 4.220177 6.819968 5.416096 8.725229 7.670643 10.220913 2.947834 4.350291 2.882279 3.218023 4.729455 4.274119 2.211623 6.039271 5.293295 6.802295 6.485223 1.105870 8.170233 7.622605 8.886725 9.117047 10.092365 10.438326 11.297747 11.453963 5.062541 2.359889 3.926237 2.588566 2.527825 3.114809 4.158447 0.000000 2.656688 4.524397 5.343633 6.877189 6.792978 9.067900 8.991604 11.492465 2.785170 4.248017 3.321935 4.267132 5.150033 5.146696 2.187222 6.421546 6.397647 7.461569 7.456470 1.104296 8.754858 8.745323 9.894469 9.892726 11.195808 11.138886 12.306343 12.282003 4.832332 2.838445 4.159092 3.992851 3.103240 2.586522 3.035599 1.786803 0.000000 3.976401 4.837418 5.767682 6.933371 6.522880 8.845419 8.510817 10.886255 3.538751 4.753275 4.151481 4.538028 5.285990 5.184727 2.189757 6.391579 6.192334 7.235914 7.151313 1.105164 8.459145 8.306400 9.410128 9.471481 10.630638 10.687150 11.722829 11.749678 5.624093 3.861308 5.185787 3.906799 2.567058 2.476360 4.170753 1.782303 1.790390 0.000000 3.800278 0.997613 6.034389 1.872854 6.263538 4.259922 7.319010 9.095180 3.293117 2.008650 4.486051 4.853323 2.618146 3.991029 3.729833 2.560558 4.972052 3.919482 4.960540 5.227855 4.596152 6.335828 6.790802 6.056990 8.203524 6.932924 8.858636 8.304785 2.421688 5.402059 4.637499 5.360217 3.811610 3.320873 3.336747 5.869117 5.515885 5.740686 0.000000 5.657330 6.138418 0.996968 6.221836 1.977647 7.282258 4.298949 6.920756 4.516969 4.785729 3.268168 2.002999 3.974483 2.639908 5.042237 4.939752 2.612047 4.936031 3.940991 5.423366 6.285934 4.639155 6.078654 6.760924 7.070862 8.160114 8.419644 8.896491 5.025861 3.614086 3.449966 2.330596 4.621826 6.054298 6.438810 4.709033 6.025221 6.204695 6.522847 0.000000 6.264141 3.677197 6.695268 1.066851 5.968077 1.490998 6.040251 7.146833 5.401267 3.921343 6.095233 5.823898 3.292125 4.415324 5.824402 1.964543 4.612989 2.390291 3.815319 7.357074 2.198513 4.802084 4.715416 3.636384 6.024054 4.270184 6.412252 5.674032 4.142608 7.164211 6.112373 6.383504 5.428800 5.661626 6.015921 7.751441 7.884216 7.825746 2.811249 6.848913 0.000000 7.471405 6.824418 3.718395 5.969082 1.065355 6.040466 1.486533 4.133641 6.068697 5.805433 5.371736 3.868760 4.415974 3.279769 6.214924 4.615841 1.954007 3.814283 2.391586 6.921604 4.786971 2.213835 3.654418 4.707343 4.411668 6.041303 5.816207 6.504328 6.269948 5.982150 5.684284 3.880120 5.359378 7.002192 8.001771 6.394699 7.794191 7.409962 6.892781 2.887420 6.186332 0.000000 9.965454 7.470489 9.015627 4.904182 7.255754 2.430141 5.862329 5.319280 8.880656 7.530152 9.252233 8.473502 6.415160 6.945795 9.107461 5.024869 6.289486 4.090213 4.894147 10.542001 2.645598 4.680994 3.463627 2.157736 3.930649 1.093073 3.441208 2.191759 7.785542 10.305110 9.292958 8.874692 8.393202 9.074298 9.827308 10.737938 11.275001 10.875870 6.670595 8.763252 3.912670 6.860330 0.000000 12.473946 10.500513 9.876273 8.220807 7.434281 6.139249 5.052761 2.668827 11.137568 10.129582 11.018253 9.769272 8.670191 8.478918 11.229798 7.656957 7.221710 6.259124 5.987508 12.377602 5.394806 4.731623 3.464651 3.914177 2.178772 3.433667 1.097855 2.174572 10.482615 11.914184 11.146913 9.940672 10.285435 11.528848 12.615318 12.217610 13.289544 12.661156 9.952950 9.218634 7.502694 6.531348 4.352894 0.000000 12.140099 9.791113 10.439012 7.284386 8.280995 4.870514 6.261875 4.602513 10.939057 9.702469 11.110499 10.100080 8.416858 8.636251 11.087985 7.140576 7.654904 5.936311 6.248632 12.419241 4.654805 5.438487 3.960521 3.436803 3.445546 2.177079 2.168732 1.094345 9.990885 12.113848 11.178900 10.397281 10.247354 11.171263 12.099920 12.471952 13.248451 12.704128 9.064666 9.980628 6.358920 7.594876 2.537781 2.497403 0.000000 11.915127 10.371142 8.644920 8.435991 6.088530 6.851394 3.622463 0.992283 10.510366 9.755752 10.136843 8.735676 8.229790 7.679769 10.569469 7.539939 6.276195 6.128474 5.355788 11.519336 5.769331 3.897534 3.269322 4.425704 1.971412 4.665863 2.473835 3.875452 10.155181 10.904630 10.322722 8.794582 9.588419 11.060189 12.217293 11.174446 12.464649 11.821084 10.015027 7.845651 7.964668 5.062335 5.745934 2.271491 4.575520 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H18O8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.407168"
                                 y3="0.907801"
                                 z3="-0.533596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.122457"
                                 y3="2.494879"
                                 z3="0.287712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.467537"
                                 y3="-2.774601"
                                 z3="-1.40446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.559163"
                                 y3="2.777983"
                                 z3="-0.417228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.091211"
                                 y3="-2.765453"
                                 z3="-0.05678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.903696"
                                 y3="2.97833"
                                 z3="-0.236005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.359804"
                                 y3="-2.52858"
                                 z3="0.154715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.006897"
                                 y3="-2.269027"
                                 z3="0.366685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.145062"
                                 y3="0.321998"
                                 z3="-0.038815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.98808"
                                 y3="1.255493"
                                 z3="-0.486145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.981693"
                                 y3="-1.012671"
                                 z3="-0.783251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.693671"
                                 y3="-1.743031"
                                 z3="-0.379731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.617526"
                                 y3="0.594773"
                                 z3="-0.340278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.486037"
                                 y3="-0.804855"
                                 z3="-0.281957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.201909"
                                 y3="0.184124"
                                 z3="1.508315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.436546"
                                 y3="1.410181"
                                 z3="-0.306162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.18128"
                                 y3="-1.394785"
                                 z3="-0.137896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.856665"
                                 y3="0.827905"
                                 z3="-0.169114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.991187"
                                 y3="-0.591264"
                                 z3="-0.078102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.314671"
                                 y3="-0.762682"
                                 z3="2.002106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.029594"
                                 y3="1.680271"
                                 z3="-0.13458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.302695"
                                 y3="-1.228937"
                                 z3="0.071172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.505451"
                                 y3="-0.370506"
                                 z3="0.119432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.366007"
                                 y3="1.059089"
                                 z3="0.01594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.829803"
                                 y3="-0.89555"
                                 z3="0.264241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.490038"
                                 y3="1.914258"
                                 z3="0.055338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.950018"
                                 y3="-0.023641"
                                 z3="0.302733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-5.781547"
                                 y3="1.36969"
                                 z3="0.198853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.155809"
                                 y3="1.477795"
                                 z3="-1.564666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.852224"
                                 y3="-1.661609"
                                 z3="-0.59714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.946927"
                                 y3="-0.821116"
                                 z3="-1.871421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.820279"
                                 y3="-2.233313"
                                 z3="0.611154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.217684"
                                 y3="-0.149964"
                                 z3="1.89266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.354248"
                                 y3="1.197906"
                                 z3="1.921671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.433655"
                                 y3="1.843608"
                                 z3="-0.200567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.110855"
                                 y3="-1.818344"
                                 z3="1.743291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.284045"
                                 y3="-0.484237"
                                 z3="1.552383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.413488"
                                 y3="-0.704419"
                                 z3="3.101301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.344602"
                                 y3="3.077485"
                                 z3="0.06245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.674204"
                                 y3="-3.30344"
                                 z3="-1.11309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.431432"
                                 y3="3.171382"
                                 z3="-0.371073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.946635"
                                 y3="-2.978762"
                                 z3="0.054377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.324835"
                                 y3="2.991599"
                                 z3="-0.027449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.956652"
                                 y3="-0.44727"
                                 z3="0.414597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.65722"
                                 y3="2.025271"
                                 z3="0.23047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.969189"
                                 y3="-2.49239"
                                 z3="0.460118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a35" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a39" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a40" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a41" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a42" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a46" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 18 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2091999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,28,26,27,11,24,25,12,23,14,18,19,13,21,22,17,16,10,9,8,3,6,7,5,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46OOOOOO1O1OCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s9;s3s11;s10;s12s13;s9;s4s13;s5s14;s16;s17s18;s15;s6s18;s7s19;s22;s21s23;s8s23;s24;s25;s26s27;s10;s11;s11;s12;s15;s15;s1;s20;s20;s20;s2;s3;s4;s5;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3751863 0.1057518 0.0873130</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= 20910 NPrTT= 108522 LenC2= 17233 LenP2D= 53510.</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= 316 RedAO= T EigKep= 8.88D-05 NBF= 316</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316</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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46.</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">-1372.60700462370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.67044647503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063441851334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.70135974097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030913265939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1370.92180367435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.779556066627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.98605340379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.064249729448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1372.74956247185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.236490931939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.03694420733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287381735478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08123602086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044291813531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08338317481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002147153946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08502587232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001642697506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08512193480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096062484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08515462475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032689955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08515345424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001170509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08515025932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003194928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08514533581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004923510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08514274131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002594496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08540448989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261748578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542218339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017693505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542202142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000161975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542218682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542220508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542220617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542220636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542220635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1373.08542220633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-1373.08542221</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.366808886126e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.584186370399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.157854224209e+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">IVT=      322522 IEndB=      322522 NGot=   402653184 MDV=   402447475</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402447475 LenY=   402347178</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">Fock matrices will be formed incrementally for  20 cycles.</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=    46.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     47 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=1111111111111111111111111111111111111111111111</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= 402652404 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 700000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 0 Test12= 2.17D-14 1.00D-09 XBig12= 2.54D+03 3.78D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 138 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 1 Test12= 2.17D-14 1.00D-09 XBig12= 5.74D+02 2.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 2 Test12= 2.17D-14 1.00D-09 XBig12= 1.72D+00 1.20D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">138 vectors produced by pass 3 Test12= 2.17D-14 1.00D-09 XBig12= 1.20D-03 2.71D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">115 vectors produced by pass 4 Test12= 2.17D-14 1.00D-09 XBig12= 2.49D-07 3.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 2.17D-14 1.00D-09 XBig12= 2.86D-11 4.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.17D-14 1.00D-09 XBig12= 1.29D-14 7.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 688 with 141 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 285.19 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">455.139 -9.789 271.672 -15.595 -3.455 128.758</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">960.255 -25.398 713.915 -63.381 -16.487 214.983</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">PT10945.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-21T14:16:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-18.82968 -18.81089 -18.80449 -18.79231 -18.78488 -18.75530 -18.74999 -18.74747 -10.02128 -10.02048 -10.01778 -10.00842 -10.00437 -9.96425 -9.96345 -9.96330 -9.96225 -9.95747 -9.95365 -9.95312 -9.95246 -9.95232 -9.95114 -9.95091 -9.94098 -9.89139 -9.88621 -9.87398 -1.01466 -1.00640 -1.00123 -0.96833 -0.96287 -0.93522 -0.92098 -0.91143 -0.83140 -0.81564 -0.77388 -0.74049 -0.72464 -0.71389 -0.71015 -0.67608 -0.66696 -0.63808 -0.62791 -0.61528 -0.58748 -0.57455 -0.56369 -0.56144 -0.54064 -0.51961 -0.50827 -0.49869 -0.48860 -0.47515 -0.47131 -0.46521 -0.45810 -0.44900 -0.44342 -0.43638 -0.43128 -0.41353 -0.41213 -0.40833 -0.40588 -0.40396 -0.40128 -0.39010 -0.38634 -0.38327 -0.37246 -0.36903 -0.36277 -0.35772 -0.35326 -0.34287 -0.33821 -0.33394 -0.33178 -0.32560 -0.32054 -0.31114 -0.30304 -0.29377 -0.28998 -0.28019 -0.27763 -0.27253 -0.26437 -0.25428 -0.25127 -0.24113 -0.23500 -0.22324 -0.21705 -0.21507 -0.21209</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.15922 -0.10735 -0.08077 -0.05577 -0.01875 -0.01038 0.00303 0.04577 0.05435 0.06151 0.06724 0.07505 0.07738 0.09576 0.09789 0.10102 0.10936 0.11481 0.12289 0.12680 0.13378 0.13779 0.14287 0.14767 0.14913 0.15321 0.16110 0.16494 0.16714 0.17187 0.17382 0.18260 0.18673 0.18755 0.19073 0.19813 0.20597 0.20767 0.21369 0.22022 0.22193 0.22594 0.22871 0.23009 0.23678 0.24155 0.24532 0.24879 0.25089 0.25976 0.26137 0.26611 0.27676 0.27859 0.28020 0.29758 0.29862 0.30278 0.30692 0.31377 0.31453 0.32339 0.32643 0.33487 0.33749 0.34085 0.34760 0.35107 0.35528 0.35606 0.36047 0.36373 0.37271 0.37439 0.37894 0.38121 0.38912 0.39276 0.39830 0.41775 0.41893 0.42671 0.43223 0.43446 0.44657 0.45058 0.45502 0.46971 0.47569 0.48184 0.48531 0.49350 0.49904 0.50274 0.50747 0.52265 0.52375 0.53120 0.53984 0.55278 0.56399 0.56634 0.57435 0.58487 0.58901 0.59526 0.60973 0.61487 0.61993 0.62796 0.63635 0.64668 0.65304 0.67093 0.67759 0.69075 0.70160 0.70683 0.71892 0.73669 0.75308 0.76898 0.77737 0.78954 0.80427 0.81025 0.81219 0.83147 0.84017 0.84250 0.84766 0.85733 0.87228 0.88561 0.89569 0.89963 0.92028 0.92533 0.94783 0.95610 0.96468 0.96845 0.97900 0.98561 0.99411 1.01104 1.02623 1.04285 1.04661 1.05885 1.07091 1.08258 1.08770 1.09932 1.11056 1.11737 1.13234 1.14148 1.15096 1.16072 1.16909 1.17344 1.18661 1.19406 1.20126 1.20720 1.22984 1.23275 1.24568 1.25176 1.26415 1.26858 1.28712 1.30480 1.32942 1.38132 1.42662 1.45218 1.47872 1.62597 1.69477 1.70944 1.71983 1.73668 1.76965 1.81814 1.84123 22.21912 22.41487 22.48487 22.51383 22.53327 22.55580 22.57445 22.59299 22.61081 22.62468 22.63886 22.66982 22.67977 22.68462 22.69262 22.70157 22.73299 22.74299 22.76123 22.81594 41.48383 41.50222 41.52012 41.53154 41.53920 41.54268 41.54901 41.59811</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="46">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="46">O O O O O O O O C C C C C C C 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="46">-0.454888 -0.481636 -0.443381 -0.460718 -0.438008 -0.332359 -0.298647 -0.369102 0.323152 -0.300367 -0.573190 -0.212953 0.114658 0.150522 -0.448420 0.006162 -0.027321 0.088803 0.058881 -0.714204 -0.092098 -0.000821 0.159321 0.377220 0.180928 -0.421619 -0.408079 -0.199791 0.261911 0.255224 0.258998 0.240345 0.209517 0.244698 0.349244 0.212956 0.241228 0.213240 0.398259 0.383691 0.403425 0.397571 0.303888 0.230410 0.246643 0.366710</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="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O O O O O O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.105643 -0.083377 -0.059690 -0.057293 -0.040437 -0.332359 -0.298647 -0.002392 0.323152 -0.038456 -0.058968 0.027392 0.114658 0.150522 0.005795 0.006162 -0.027321 0.088803 0.058881 -0.046780 -0.092098 -0.000821 0.159321 0.377220 0.180928 -0.117732 -0.177669 0.046851</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">-3.52398844e+00 3.74379721e-01 7.49840915e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.55138860e+02 -9.78906338e+00 2.71671699e+02 -1.55953810e+01 -3.45483153e+00 1.28758493e+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">-1.3724 0.0002 0.0006 0.0008 6.6550 9.0997 30.0968 46.0013 58.2797</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="132">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="132">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|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="132">30.0065 45.9944 58.2735 73.0068 88.9477 109.5860 134.7610 145.9489 148.5238 159.4892 175.9267 205.6003 211.7481 223.3143 233.4816 256.8576 270.0079 281.8992 297.1511 305.3644 323.7238 339.3421 352.2891 369.9637 388.1238 405.4609 419.7683 428.1902 429.4530 436.8392 448.7353 452.2152 454.9064 476.1455 483.1202 501.4021 516.3919 524.7354 543.0645 558.1089 570.6482 577.1943 584.6453 613.4977 627.4902 676.1314 680.3924 696.2378 717.5104 736.1525 751.2654 754.4421 785.2392 785.7936 791.1827 839.5746 841.9934 895.8139 914.9019 916.5615 935.1735 943.0265 982.8395 989.4607 996.6577 1004.3452 1030.1544 1033.4695 1035.0564 1040.7229 1061.3071 1070.8827 1093.9106 1095.9333 1119.6914 1127.3736 1136.6260 1164.7898 1185.3603 1187.8472 1228.7736 1240.9212 1251.9888 1255.7066 1259.1197 1267.7633 1285.3432 1290.1315 1297.4892 1305.6363 1319.0377 1327.5097 1335.8427 1352.4624 1370.6104 1387.0337 1387.8894 1391.6073 1399.0018 1412.1990 1426.4049 1444.0703 1457.6780 1469.9845 1473.0308 1477.0443 1484.4272 1493.9819 1525.1020 1569.5987 1580.1281 1595.3158 1605.2340 1609.6351 2349.7922 2375.4398 2927.4824 2934.3422 2979.8419 2987.3852 3026.6942 3045.3288 3072.7399 3087.2454 3096.2670 3119.8589 3158.7045 3179.2767 3441.9343 3469.5019 3529.8705 3536.6172</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="132">5.4798 5.6052 5.9262 5.5304 3.9204 8.7894 5.9882 4.7605 3.3547 6.8428 4.2108 3.1524 3.1309 2.5812 5.6805 3.8216 4.9196 4.7000 4.0501 5.1364 4.6509 5.9442 5.7762 5.8408 4.1719 7.4906 5.3511 1.3805 5.9045 4.4742 3.9295 1.4345 4.2618 5.1222 5.2418 5.4115 4.0038 4.6497 5.0163 5.3116 1.3101 3.2964 1.1451 5.4937 4.8207 4.6165 5.1080 6.0434 5.2571 5.6496 5.5287 3.6082 1.4427 1.7198 7.0097 4.3690 5.8787 3.9301 5.4573 1.4851 3.1426 3.0072 3.7416 2.8258 1.3635 2.7269 2.6640 1.0834 1.2943 2.3467 2.6372 2.8297 2.1583 2.1544 2.1530 1.6229 3.0738 1.4557 1.3247 1.2898 2.6490 1.2657 2.0213 1.6938 1.6423 1.5219 2.8206 1.3870 3.2977 1.4969 1.5917 3.0572 1.6985 2.0730 1.9078 2.0971 1.2152 3.4349 7.0667 3.9292 2.7211 7.0850 4.4112 1.0616 3.1952 1.0747 1.0634 1.0679 6.3986 3.4040 3.8125 3.6797 3.8481 6.1804 1.0829 1.0775 1.0810 1.0817 1.0376 1.0628 1.0632 1.0960 1.0985 1.1001 1.0996 1.0899 1.0914 1.0975 1.0653 1.0649 1.0651 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="132">0.0029 0.0070 0.0119 0.0174 0.0183 0.0622 0.0641 0.0597 0.0436 0.1026 0.0768 0.0785 0.0827 0.0758 0.1825 0.1486 0.2113 0.2201 0.2107 0.2822 0.2872 0.4033 0.4224 0.4710 0.3703 0.7255 0.5555 0.1491 0.6416 0.5030 0.4662 0.1728 0.5196 0.6842 0.7208 0.8016 0.6290 0.7543 0.8716 0.9748 0.2514 0.6470 0.2306 1.2183 1.1183 1.2434 1.3932 1.7260 1.5946 1.8039 1.8385 1.2100 0.5241 0.6257 2.5853 1.8145 2.4556 1.8582 2.6914 0.7351 1.6193 1.5756 2.1295 1.6300 0.7980 1.6206 1.6657 0.6817 0.8170 1.4976 1.7501 1.9119 1.5217 1.5245 1.5903 1.2153 2.3397 1.1636 1.0966 1.0722 2.3565 1.1483 1.8667 1.5736 1.5341 1.4412 2.7456 1.3602 3.2709 1.5034 1.6317 3.1743 1.7857 2.2341 2.1116 2.3771 1.3791 3.9192 8.1490 4.6168 3.2620 8.7050 5.5224 1.3515 4.0848 1.3814 1.3806 1.4043 8.7687 4.9410 5.6084 5.5177 5.8422 9.4345 3.5230 3.5824 5.4583 5.4878 5.4285 5.5885 5.7384 5.9886 6.1111 6.1774 6.2113 6.2502 6.4161 6.5358 7.4359 7.5528 7.8192 7.8543</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="132">0.9012 1.1168 2.4412 1.1037 1.7834 3.6638 0.2709 3.8432 0.4244 2.4992 2.1729 4.9098 0.7132 3.3352 1.7232 5.3854 3.0469 4.2991 4.7214 1.7003 7.8405 1.9841 8.3742 8.7423 2.7157 1.8629 0.1471 100.5334 12.3980 14.3607 65.2250 85.4825 4.8657 40.4530 4.4490 7.8641 11.4630 5.5394 8.9578 54.4447 236.5027 16.9536 267.6719 2.0730 10.9786 6.0235 8.9651 2.9465 15.6863 5.3097 13.7795 11.9458 2.2793 49.7942 1.9494 13.3597 36.0903 39.9052 23.1176 4.2494 14.7270 41.6272 79.8541 65.2011 1.5307 74.2292 9.9071 47.1856 167.1581 51.0453 6.8216 7.6009 26.3398 3.1309 14.4919 60.3619 89.8178 56.4130 19.2434 36.6238 27.5789 4.2684 70.9838 35.6517 115.3602 30.1868 145.7415 87.4209 420.1730 101.9870 190.8741 7.8880 22.2597 342.2182 24.8236 121.4249 13.9347 106.4676 21.3603 157.9985 123.2192 22.3710 151.0146 13.3798 31.7244 4.3768 24.2594 3.1187 65.8213 49.6007 77.9825 3.0752 21.4677 66.5975 186.4936 148.4925 22.0162 32.8961 43.6528 26.0601 12.2427 5.2548 65.1289 27.4868 19.1862 11.6274 12.3725 8.1494 125.6905 46.8552 13.1839 55.9138</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="46">8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 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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                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2091999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H18O8/c1-2-20(28)6-9(22)11-14(19(20)27)18(26)12-13(17(11)25)16(24)10-7(15(12)23)4-3-5-8(10)21/h3-5,9,19,21-22,25-28H,2,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,28,26,27,11,24,25,12,23,14,18,19,13,21,22,17,16,10,9,8,3,6,7,5,4,2,1/CRV:3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46OOOOOO1O1OCCCCC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s9;s3s11;s10;s12s13;s9;s4s13;s5s14;s16;s17s18;s15;s6s18;s7s19;s22;s21s23;s8s23;s24;s25;s26s27;s10;s11;s11;s12;s15;s15;s1;s20;s20;s20;s2;s3;s4;s5;s26;s27;s28;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
