<?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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155287</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.9883"
                        y3="-2.0696"
                        z3="0.2472"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2637"
                        y3="-6.0375"
                        z3="0.2430"/>
                  <atom elementType="O" id="a3" x3="0.2821" y3="0.9338" z3="4.5945"/>
                  <atom elementType="O" id="a4" x3="1.5842" y3="3.5350" z3="0.8097"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.0354"
                        y3="3.5495"
                        z3="-0.0201"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.9774"
                        y3="2.7607"
                        z3="-2.5128"/>
                  <atom elementType="O" id="a7" x3="5.4412" y3="1.8979" z3="0.8037"/>
                  <atom elementType="O"
                        id="a8"
                        x3="6.8133"
                        y3="2.0273"
                        z3="-1.6100"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1153"
                        y3="-0.5005"
                        z3="0.1175"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.6155"
                        y3="-0.6813"
                        z3="0.4760"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6817"
                        y3="-1.9260"
                        z3="0.1921"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7975"
                        y3="-2.7486"
                        z3="0.2426"/>
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                        id="a13"
                        x3="-0.3924"
                        y3="0.4641"
                        z3="1.0291"/>
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                        id="a14"
                        x3="-3.5134"
                        y3="0.2405"
                        z3="-0.3201"/>
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                        x3="0.5921"
                        y3="-2.4689"
                        z3="0.1434"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.6919"
                        y3="-4.1265"
                        z3="0.2565"/>
                  <atom elementType="C"
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                        x3="0.2708"
                        y3="1.5675"
                        z3="0.4923"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.3885"
                        y3="0.2512"
                        z3="2.4078"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.7228"
                        y3="-3.8597"
                        z3="0.1697"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.8680"
                        y3="1.4856"
                        z3="0.1981"/>
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                        id="a21"
                        x3="-0.4127"
                        y3="-4.6834"
                        z3="0.2261"/>
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                        x3="-3.9858"
                        y3="-0.1561"
                        z3="-1.5707"/>
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                        id="a23"
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                        y3="-1.6462"
                        z3="0.0399"/>
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                        y3="1.1414"
                        z3="3.2494"/>
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                        z3="1.3337"/>
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                        id="a26"
                        x3="-4.6962"
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                        z3="-0.5355"/>
                  <atom elementType="C"
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                        x3="-4.8140"
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                        z3="-2.3041"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.9418"
                        y3="2.2448"
                        z3="2.7122"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.1691"
                        y3="1.9390"
                        z3="-1.7866"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.2702"
                        y3="-1.2219"
                        z3="-1.1270"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.4647"
                        y3="-0.3665"
                        z3="-1.2503"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.8897"
                        y3="0.3662"
                        z3="-0.1545"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.1370"
                        y3="-0.3126"
                        z3="-2.4601"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.0194"
                        y3="1.1761"
                        z3="-0.2719"/>
                  <atom elementType="C"
                        id="a35"
                        x3="5.2665"
                        y3="0.4971"
                        z3="-2.5774"/>
                  <atom elementType="C"
                        id="a36"
                        x3="5.7078"
                        y3="1.2413"
                        z3="-1.4834"/>
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                        id="a37"
                        x3="-1.0101"
                        y3="-0.1828"
                        z3="-0.9293"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.8176"
                        y3="-0.5116"
                        z3="1.5422"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.5794"
                        y3="-4.7496"
                        z3="0.2906"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.2688"
                        y3="1.7355"
                        z3="-0.5819"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.8915"
                        y3="-0.6084"
                        z3="2.8435"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.7084"
                        y3="-4.3207"
                        z3="0.1359"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.4975"
                        y3="1.7940"
                        z3="1.1727"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.7136"
                        y3="-1.1170"
                        z3="-1.9985"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.2593"
                        y3="-1.4363"
                        z3="0.9938"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.1770"
                        y3="0.3801"
                        z3="-3.2792"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.4640"
                        y3="2.9427"
                        z3="3.3621"/>
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                        id="a48"
                        x3="1.7746"
                        y3="-1.4919"
                        z3="-2.0568"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.1435"
                        y3="-6.4505"
                        z3="0.2812"/>
                  <atom elementType="H"
                        id="a50"
                        x3="0.7899"
                        y3="1.6448"
                        z3="5.0218"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.4857"
                        y3="3.5220"
                        z3="-0.1579"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.6164"
                        y3="3.6523"
                        z3="0.8517"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.1189"
                        y3="3.5780"
                        z3="-2.0042"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.3662"
                        y3="0.3548"
                        z3="0.7962"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.8058"
                        y3="-0.8877"
                        z3="-3.3207"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.7988"
                        y3="0.5434"
                        z3="-3.5236"/>
                  <atom elementType="H"
                        id="a57"
                        x3="4.8436"
                        y3="1.7324"
                        z3="1.5529"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.9740"
                        y3="2.4686"
                        z3="-0.7577"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a58" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
               </bondArray>
               <formula concise="C 28 H 22 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.2947999999996</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/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,23,22,35,27,32,19,17,18,20,28,16,31,15,14,13,25,24,21,36,29,34,26,12,11,9,10,4,3,2,8,6,7,5,1/E:(9,10)(18,19)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OOOOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s1s11;s9;s10;s11;s12;s13;s13;s15;s14;s2s16s19;s14;s15;s3s18;s4s17;s5s20;s22;s24s25;s6s26s27;s23;s30;s31;s31;s7s32;s33;s8s34s35;s9;s10;s16;s17;s18;s19;s20;s22;s23;s27;s28;s30;s2;s3;s4;s5;s6;s32;s33;s35;s7;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-27671.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=000155287.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">000155287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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="62">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 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 26 27 27 28 30 30 31 31 32 32 33 33 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">10 12 21 49 24 50 25 51 26 52 29 53 34 57 36 58 10 11 13 37 14 38 12 15 16 17 18 20 22 19 23 21 39 25 40 24 41 21 42 26 43 27 44 30 45 28 28 29 29 46 47 31 48 32 33 34 54 35 55 36 36 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4556 1.3708 1.3624 0.9727 1.361 0.9726 1.3611 0.9727 1.3621 0.9727 1.3623 0.973 1.3623 0.9725 1.3623 0.9731 1.553 1.4919 1.5113 1.099 1.5132 1.0984 1.3872 1.3855 1.382 1.3948 1.395 1.3945 1.3944 1.3972 1.4542 1.3955 1.0849 1.3949 1.0873 1.395 1.0871 1.4039 1.0886 1.395 1.0873 1.3947 1.0865 1.3325 1.0851 1.3949 1.3949 1.3949 1.3949 1.0866 1.0873 1.4744 1.0877 1.385 1.3851 1.395 1.0854 1.3947 1.0868 1.3949 1.3948 1.0866</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="98">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 21 24 25 26 29 34 36 10 10 10 11 11 13 1 1 1 9 9 14 9 9 12 1 1 11 9 9 17 10 10 20 11 11 19 12 12 21 13 13 25 13 13 24 15 15 21 14 14 26 2 2 16 14 14 27 15 15 30 3 3 18 4 4 17 5 5 20 22 22 29 24 24 25 6 6 26 23 23 31 30 30 32 31 31 34 31 31 35 7 7 32 33 33 36 8 8 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">12 49 50 51 52 53 57 58 11 13 37 13 37 37 9 14 38 14 38 38 12 15 15 11 16 16 17 18 18 20 22 22 19 23 23 21 39 39 25 40 40 24 41 41 21 42 42 26 43 43 16 19 19 27 44 44 30 45 45 18 28 28 17 28 28 20 29 29 29 46 46 25 47 47 26 27 27 31 48 48 32 33 33 34 54 54 35 55 55 32 36 36 36 56 56 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">104.5058 108.8801 108.9045 108.9234 109.0315 108.3186 109.1363 108.3157 99.0896 113.3988 110.2431 116.1474 107.2195 110.1356 108.7938 110.2641 104.6444 112.3858 112.5716 107.9025 109.5522 129.7814 120.5592 113.9 124.07 122.0154 120.0135 120.0033 119.9832 119.9545 119.9739 120.0716 118.3848 122.4168 119.187 117.8855 120.6922 121.4224 120.0127 120.1055 119.8817 120.0129 121.0297 118.9546 120.6058 120.3747 119.0162 119.9576 119.98 120.0623 119.7771 119.6821 120.5396 119.9704 121.3189 118.7074 122.7228 113.8711 123.384 120.0073 120.0049 119.9877 120.0013 120.0001 119.9986 119.4613 120.5418 119.9969 119.9973 119.651 120.3514 120.005 120.3888 119.6063 120.5257 119.4681 120.0062 123.5024 120.2813 116.2117 119.2994 119.2662 121.4344 119.2789 122.6469 118.0617 119.2842 121.5438 119.172 119.4668 120.5412 119.992 120.0021 119.6493 120.3486 120.5396 119.452 120.0083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="154">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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="154">12 12 12 10 10 49 49 50 50 51 51 52 52 53 53 57 57 58 58 11 11 11 13 13 13 37 37 37 10 10 13 13 37 37 10 10 11 11 37 37 1 1 9 9 38 38 9 9 15 15 9 9 12 12 1 1 11 11 9 9 18 18 9 9 17 17 10 10 22 22 10 10 20 20 11 11 23 23 11 11 19 19 12 12 39 39 13 13 40 40 13 13 41 41 15 15 42 42 14 14 43 43 14 14 44 44 15 15 45 45 3 3 18 18 4 4 17 17 5 5 20 20 22 22 46 46 23 23 48 48 30 30 33 33 30 30 32 32 31 31 54 54 31 31 55 55 7 7 32 32 33 33 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="154">1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="154">10 10 10 12 12 21 21 24 24 25 25 26 26 29 29 34 34 36 36 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 23 23 23 23 21 21 21 21 25 25 25 25 24 24 24 24 21 21 21 21 26 26 26 26 27 27 27 27 30 30 30 30 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="154">9 14 38 11 16 16 19 18 28 17 28 20 29 26 27 32 36 34 35 1 14 38 1 14 38 1 14 38 12 15 12 15 12 15 17 18 17 18 17 18 20 22 20 22 20 22 1 16 1 16 19 23 19 23 21 39 21 39 25 40 25 40 24 41 24 41 26 43 26 43 27 44 27 44 21 42 21 42 30 45 30 45 2 19 2 19 4 28 4 28 3 28 3 28 2 16 2 16 5 29 5 29 29 46 29 46 31 48 31 48 25 47 25 47 24 47 24 47 6 27 6 27 6 26 6 26 32 33 32 33 34 54 34 54 35 55 35 55 7 36 7 36 36 56 36 56 8 35 8 35 8 34 8 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="154">19.6813 143.3558 -100.849 -11.4906 169.8805 -0.2906 -179.8907 179.9912 -0.0434 -0.5541 179.4769 0.0252 -179.9283 -0.0326 -179.9718 -0.2623 179.7825 -0.0435 -179.9805 -19.7235 -142.1243 95.7865 -143.469 94.1302 -27.959 92.5195 -29.8813 -151.9705 12.8119 -171.0093 134.5859 -49.2353 -101.7976 74.3812 -123.7583 56.2298 122.4015 -57.6104 0.3117 -179.7002 145.7643 -34.2085 -92.6701 87.3571 32.0312 -147.9417 -1.5872 177.0733 -178.1775 0.483 -176.8998 1.86 -1.0821 177.6777 178.9045 -1.1306 0.3829 -179.6522 179.9887 0.0055 0.0007 -179.9826 179.999 0.6206 -0.0129 -179.3914 -179.9731 0.1256 -0.0003 -179.9016 179.9651 -0.7002 -0.0077 179.327 0.8365 -179.822 -177.9643 1.3772 -85.9484 95.7093 92.8018 -85.5405 179.7793 -0.6241 -0.1853 179.4113 -179.9597 0.0093 0.0236 179.9925 179.9806 0.0152 -0.6281 179.4066 179.6143 0.0173 0.264 -179.3331 -179.9524 0.0013 -0.0512 179.9026 0.0147 179.8386 -179.3373 0.4867 178.8026 -0.3848 -3.0128 177.7998 -179.9707 0.0425 -0.0053 -179.9921 179.962 -0.051 -0.0069 179.98 0.02 179.9589 -179.9332 0.0057 179.9259 -0.0137 0.1032 -179.8364 -20.0328 160.0064 159.185 -20.7757 -179.9568 -1.2688 0.0031 178.6911 179.9599 -0.1164 0.0 179.9237 -179.9669 -0.0115 1.285 -178.7596 0.0053 179.9649 -179.9203 0.0393 0.0351 179.9717 -179.9198 0.0168 179.9236 -0.0136 -0.0357 -179.9729</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="154">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">324</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 33930 NPrTT= 176350 LenC2= 26624 LenP2D= 79409.</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= 404 RedAO= T EigKep= 2.72D-04 NBF= 404</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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 39 out of a maximum of 324</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="314">2.85782 2.65808 2.66006 1.86893 2.64626 1.86966 2.69540 1.86949 2.67400 1.86443 2.63926 1.87784 2.65816 1.89894 2.63899 1.88109 2.98539 2.90411 2.88966 2.09606 2.85409 2.09192 2.66443 2.69552 2.65161 2.68385 2.66858 2.67830 2.67893 2.69410 2.76946 2.68465 2.06921 2.66507 2.07406 2.67081 2.06776 2.66377 2.06557 2.65617 2.07553 2.66535 2.06954 2.59318 2.06456 2.67493 2.65837 2.68297 2.66233 2.06697 2.07014 2.78319 2.07712 2.69983 2.68932 2.64222 2.06424 2.67079 2.07133 2.69506 2.66039 2.06719 1.86375 1.93492 1.94670 1.93773 1.95821 1.89920 1.97158 1.88194 1.78103 1.96455 1.89311 2.03172 1.90664 1.88188 1.84531 1.91418 1.85063 2.01372 1.90788 1.92381 1.89327 2.29298 2.09269 1.98183 2.14730 2.15372 2.08668 2.10959 2.08413 2.09373 2.10861 2.08068 2.05198 2.07782 2.15334 2.02854 2.11486 2.13979 2.08435 2.09045 2.10628 2.09401 2.11889 2.06872 2.10884 2.11283 2.06152 2.09100 2.09271 2.09947 2.12203 2.03085 2.13030 2.10914 2.08605 2.08755 2.27032 1.98012 2.03262 2.03359 2.13291 2.11660 2.12167 2.02977 2.12882 2.18732 1.98613 2.10972 2.09196 2.12273 2.06847 2.05725 2.13537 2.09047 2.10163 2.09774 2.08379 2.15297 2.10246 2.02774 2.11270 2.11364 2.05679 2.11336 2.09295 2.07632 2.11658 2.08422 2.08235 2.18404 1.99908 2.09991 2.09428 2.11811 2.07079 2.08695 2.11095 2.08524 0.30225 2.48389 -1.72240 -0.17097 2.99728 -0.00067 3.14046 3.06983 -0.05796 0.38480 -2.83733 -0.02832 3.10808 -0.00793 3.12733 -0.08414 3.07616 -0.00198 -3.13298 -0.31173 -2.43022 1.67359 -2.50263 1.66206 -0.51732 1.69974 -0.41875 -2.59814 0.21991 -3.02328 2.36587 -0.87732 -1.78162 1.25837 -2.17498 1.04709 2.06096 -1.00015 -0.08764 3.13444 2.20778 -0.95334 -1.99454 1.12752 0.17655 -2.98457 -0.04023 3.07459 -3.09392 0.02091 -3.05781 0.09239 -0.02742 3.12278 3.10762 -0.03321 -0.00471 3.13765 -3.01488 0.05758 0.04742 3.11988 3.04849 -0.03187 -0.01273 -3.09310 3.11066 -0.03106 -0.01172 3.12975 -3.11826 0.05563 0.00394 -3.10535 0.01938 -3.12366 -3.13123 0.00892 3.11866 -0.00511 -0.01379 -3.13756 3.13717 -0.00393 -0.00520 3.13689 3.00680 -0.04967 -0.06502 -3.12149 3.13364 -0.02162 -0.06743 3.06049 3.13827 -0.00379 -0.00192 3.13921 -3.13782 0.00930 0.00389 -3.13216 0.00642 -3.12843 3.11568 -0.01916 -3.06908 0.06615 0.05424 -3.09371 -3.13582 0.01995 0.02023 -3.10718 -3.04499 0.08281 0.01571 -3.13968 -0.00027 -3.13557 3.13639 0.00108 3.13896 -0.00890 -0.00917 3.12615 0.18302 -2.97029 -2.95246 0.17742 -3.12994 0.04773 0.02300 -3.08252 3.13578 0.00318 -0.01716 3.13342 -3.13609 -0.01421 -0.03024 3.09164 0.00253 -3.13888 3.13514 -0.00627 -0.00836 3.12280 -3.13223 -0.00108 3.13787 0.00686 -0.00390 -3.13491</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000142 0.000022 0.006669 0.001184</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.034865e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">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 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 26 27 27 28 30 30 31 31 32 32 33 33 34 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">10 12 21 49 24 50 25 51 26 52 29 53 34 57 36 58 10 11 13 37 14 38 12 15 16 17 18 20 22 19 23 21 39 25 40 24 41 21 42 26 43 27 44 30 45 28 28 29 29 46 47 31 48 32 33 34 54 35 55 36 36 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.5121 1.4066 1.4076 0.989 1.4003 0.9894 1.4262 0.9893 1.415 0.9866 1.3967 0.9937 1.4067 1.0049 1.3965 0.9954 1.5799 1.5368 1.5291 1.1092 1.5103 1.107 1.4099 1.4265 1.4032 1.4202 1.4122 1.4173 1.4176 1.4256 1.4655 1.4206 1.095 1.4103 1.0976 1.4133 1.0942 1.4096 1.0931 1.4056 1.0983 1.4105 1.0952 1.3723 1.0925 1.4155 1.4068 1.4198 1.4088 1.0938 1.0955 1.4728 1.0992 1.4287 1.4232 1.3982 1.0924 1.4133 1.0961 1.4261 1.4078 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-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 =   -0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">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 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 21 24 25 26 29 34 36 10 10 10 11 11 13 1 1 1 9 9 14 9 9 12 1 1 11 9 9 17 10 10 20 11 11 19 12 12 21 13 13 25 13 13 24 15 15 21 14 14 26 2 2 16 14 14 27 15 15 30 3 3 18 4 4 17 5 5 20 22 22 29 24 24 25 6 6 26 23 23 31 30 30 32 31 31 34 31 31 35 7 7 32 33 33 36 8 8 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">12 49 50 51 52 53 57 58 11 13 37 13 37 37 9 14 38 14 38 38 12 15 15 11 16 16 17 18 18 20 22 22 19 23 23 21 39 39 25 40 40 24 41 41 21 42 42 26 43 43 16 19 19 27 44 44 30 45 45 18 28 28 17 28 28 20 29 29 29 46 46 25 47 47 26 27 27 31 48 48 32 33 33 34 54 54 35 55 55 32 36 36 36 56 56 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="98">106.792 110.8622 111.5364 111.0314 112.1946 108.8149 112.9567 107.8275 102.0412 112.5594 108.4656 116.4123 109.2394 107.8294 105.731 109.6771 106.0463 115.3705 109.3019 110.2283 108.4773 131.3717 119.9073 113.5493 123.0351 123.3966 119.5599 120.8688 119.4128 119.9631 120.8123 119.2152 117.5671 119.0466 123.3842 116.2257 121.1757 122.5986 119.4265 119.7738 120.6787 119.9759 121.4031 118.5308 120.8256 121.061 118.1133 119.804 119.906 120.29 121.5835 116.3555 122.0609 120.8449 119.5215 119.608 130.082 113.4504 116.4599 116.5163 122.2061 121.2727 121.5683 116.2959 121.9685 125.3221 113.7988 120.8784 119.8599 121.6241 118.515 117.874 122.3467 119.7744 120.4153 120.1906 119.3932 123.3617 120.4529 116.1843 121.0548 121.097 117.8448 121.0833 119.9212 118.9636 121.2732 119.4124 119.3124 125.1333 114.5371 120.3204 119.9929 121.3603 118.6468 119.5749 120.9487 119.4735</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="153">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 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="153">12 12 12 10 10 49 49 50 50 51 51 52 52 53 53 57 57 58 58 11 11 11 13 13 13 37 37 37 10 10 13 13 37 37 10 10 11 11 37 37 1 1 9 9 38 38 9 9 15 15 9 9 12 12 1 1 11 11 9 9 18 18 9 9 17 17 10 10 22 22 10 10 20 20 11 11 23 23 11 11 19 19 12 12 39 39 13 13 40 40 13 13 41 41 15 15 42 42 14 14 43 43 14 14 44 44 15 15 45 45 3 3 18 18 4 4 17 17 5 5 20 20 22 22 46 46 23 23 48 48 30 30 33 33 30 30 32 32 31 31 54 54 31 31 55 55 7 7 32 32 33 33 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="153">1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="153">10 10 10 12 12 21 21 24 24 25 25 26 26 29 29 34 34 36 36 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 19 19 19 19 23 23 23 23 21 21 21 21 25 25 25 25 24 24 24 24 21 21 21 21 26 26 26 26 27 27 27 27 30 30 30 30 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="153">9 14 38 11 16 16 19 18 28 17 28 20 29 26 27 32 36 34 35 1 14 38 1 14 38 1 14 38 12 15 12 15 12 15 17 18 17 18 17 18 20 22 20 22 20 22 1 16 1 16 19 23 19 23 21 39 21 39 25 40 25 40 24 41 24 41 26 43 26 43 27 44 27 44 21 42 21 42 30 45 30 45 2 19 2 19 4 28 4 28 3 28 3 28 2 16 2 16 5 29 5 29 29 46 29 46 31 48 31 48 25 47 25 47 24 47 24 47 6 27 6 27 6 26 6 26 32 33 32 33 34 54 34 54 35 55 35 55 7 36 7 36 36 56 36 56 8 35 8 35 8 34 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="153">17.3107 142.3036 -98.6875 -9.7985 171.7388 -0.0032 179.9677 175.9418 -3.2585 21.9392 -162.6754 -1.5747 178.1203 -0.4428 179.1922 -5.0245 176.0823 -0.1213 -179.5039 -17.847 -139.2283 95.914 -143.3775 95.2412 -29.6165 97.3953 -23.9859 -148.8437 12.5845 -173.2455 135.5364 -50.2936 -102.0902 72.0798 -124.6286 59.9729 118.0771 -57.3214 -5.0315 179.57 126.5511 -54.5767 -114.2237 64.6485 10.1518 -170.976 -2.2949 176.1615 -177.25 1.2064 -175.1972 5.3131 -1.5783 178.932 178.0382 -1.9062 -0.2739 179.7818 -172.7461 3.2834 2.7199 178.7494 174.6737 -1.8221 -0.7315 -177.2273 178.2094 -1.8097 -0.6809 179.3 -178.648 3.2016 0.2326 -177.9178 1.1125 -178.9726 -179.4218 0.4931 178.6594 -0.2739 -0.7988 -179.7321 179.7432 -0.226 -0.3133 179.7175 172.2748 -2.8478 -3.7179 -178.8406 179.5524 -1.2393 -3.8518 175.3565 179.8141 -0.2152 -0.1033 179.8674 -179.7857 0.5394 0.2334 -179.4415 0.3672 -179.2451 178.5161 -1.0963 -175.7807 3.8303 3.1262 -177.2628 -179.6762 1.1221 1.161 -178.0406 -174.4658 4.7571 0.8995 -179.8776 -0.0104 -179.6483 179.6997 0.0619 179.8485 -0.5128 -0.5272 179.1115 10.4886 -170.1989 -169.1377 10.1748 -179.348 2.7276 1.3177 -176.6067 179.6796 0.1941 -0.9865 179.5281 -179.644 -0.8104 -1.7002 177.1335 0.1469 -179.8469 179.6328 -0.361 -0.5066 178.8851 -179.4581 -0.0663 179.7781 0.3949 -0.228</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="153">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.9883"
                                 y3="-2.0696"
                                 z3="0.2472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.2637"
                                 y3="-6.0375"
                                 z3="0.2430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="0.2821" y3="0.9338" z3="4.5945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.5842" y3="3.5350" z3="0.8097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.0354"
                                 y3="3.5495"
                                 z3="-0.0201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.9774"
                                 y3="2.7607"
                                 z3="-2.5128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="5.4412" y3="1.8979" z3="0.8037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.8133"
                                 y3="2.0273"
                                 z3="-1.6100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1153"
                                 y3="-0.5005"
                                 z3="0.1175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.6155"
                                 y3="-0.6813"
                                 z3="0.4760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6817"
                                 y3="-1.9260"
                                 z3="0.1921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.7975"
                                 y3="-2.7486"
                                 z3="0.2426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.3924"
                                 y3="0.4641"
                                 z3="1.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5134"
                                 y3="0.2405"
                                 z3="-0.3201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5921"
                                 y3="-2.4689"
                                 z3="0.1434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.6919"
                                 y3="-4.1265"
                                 z3="0.2565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.2708"
                                 y3="1.5675"
                                 z3="0.4923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.3885"
                                 y3="0.2512"
                                 z3="2.4078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.7228"
                                 y3="-3.8597"
                                 z3="0.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.8680"
                                 y3="1.4856"
                                 z3="0.1981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.4127"
                                 y3="-4.6834"
                                 z3="0.2261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.9858"
                                 y3="-0.1561"
                                 z3="-1.5707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.7867"
                                 y3="-1.6462"
                                 z3="0.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.2787"
                                 y3="1.1414"
                                 z3="3.2494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.9378"
                                 y3="2.4579"
                                 z3="1.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.6962"
                                 y3="2.3352"
                                 z3="-0.5355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.8140"
                                 y3="0.6933"
                                 z3="-2.3041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.9418"
                                 y3="2.2448"
                                 z3="2.7122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.1691"
                                 y3="1.9390"
                                 z3="-1.7866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.2702"
                                 y3="-1.2219"
                                 z3="-1.1270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.4647"
                                 y3="-0.3665"
                                 z3="-1.2503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.8897"
                                 y3="0.3662"
                                 z3="-0.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.1370"
                                 y3="-0.3126"
                                 z3="-2.4601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.0194"
                                 y3="1.1761"
                                 z3="-0.2719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="5.2665"
                                 y3="0.4971"
                                 z3="-2.5774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.7078"
                                 y3="1.2413"
                                 z3="-1.4834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.0101"
                                 y3="-0.1828"
                                 z3="-0.9293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.8176"
                                 y3="-0.5116"
                                 z3="1.5422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.5794"
                                 y3="-4.7496"
                                 z3="0.2906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.2688"
                                 y3="1.7355"
                                 z3="-0.5819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.8915"
                                 y3="-0.6084"
                                 z3="2.8435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.7084"
                                 y3="-4.3207"
                                 z3="0.1359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.4975"
                                 y3="1.7940"
                                 z3="1.1727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.7136"
                                 y3="-1.1170"
                                 z3="-1.9985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.2593"
                                 y3="-1.4363"
                                 z3="0.9938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.1770"
                                 y3="0.3801"
                                 z3="-3.2792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.4640"
                                 y3="2.9427"
                                 z3="3.3621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.7746"
                                 y3="-1.4919"
                                 z3="-2.0568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.1435"
                                 y3="-6.4505"
                                 z3="0.2812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.7899"
                                 y3="1.6448"
                                 z3="5.0218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.4857"
                                 y3="3.5220"
                                 z3="-0.1579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.6164"
                                 y3="3.6523"
                                 z3="0.8517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.1189"
                                 y3="3.5780"
                                 z3="-2.0042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.3662"
                                 y3="0.3548"
                                 z3="0.7962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.8058"
                                 y3="-0.8877"
                                 z3="-3.3207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.7988"
                                 y3="0.5434"
                                 z3="-3.5236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="4.8436"
                                 y3="1.7324"
                                 z3="1.5529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.9740"
                                 y3="2.4686"
                                 z3="-0.7577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a53" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a58" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 22 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2947999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,23,22,35,27,32,19,17,18,20,28,16,31,15,14,13,25,24,21,36,29,34,26,12,11,9,10,4,3,2,8,6,7,5,1/E:(9,10)(18,19)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OOOOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s1s11;s9;s10;s11;s12;s13;s13;s15;s14;s2s16s19;s14;s15;s3s18;s4s17;s5s20;s22;s24s25;s6s26s27;s23;s30;s31;s31;s7s32;s33;s8s34s35;s9;s10;s16;s17;s18;s19;s20;s22;s23;s27;s28;s30;s2;s3;s4;s5;s6;s32;s33;s35;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1253640 0.0702424 0.0583547</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="277">-0.05682 -0.04724 -0.03514 -0.03140 -0.02904 -0.02803 -0.02027 -0.01243 0.01102 0.01285 0.02177 0.02458 0.02817 0.03774 0.06092 0.06315 0.07001 0.08063 0.08804 0.09039 0.09788 0.10113 0.10332 0.11038 0.11347 0.12040 0.12329 0.12438 0.13400 0.13954 0.14289 0.14625 0.15193 0.15717 0.16359 0.16701 0.16934 0.17710 0.18221 0.18678 0.18968 0.19398 0.19480 0.19822 0.20360 0.21144 0.21459 0.21805 0.22036 0.22632 0.22856 0.23417 0.23834 0.24112 0.24346 0.24881 0.25293 0.25935 0.26137 0.26826 0.27406 0.27787 0.27929 0.28380 0.28772 0.28990 0.29265 0.29733 0.30302 0.31212 0.31668 0.31913 0.32323 0.32631 0.32822 0.33210 0.33616 0.34061 0.34461 0.34855 0.35134 0.35675 0.35988 0.36185 0.36454 0.36592 0.37069 0.37595 0.37861 0.38358 0.38504 0.38839 0.39164 0.39346 0.39662 0.40004 0.40375 0.40533 0.40576 0.41047 0.41351 0.41493 0.41889 0.42091 0.42305 0.43130 0.43225 0.43453 0.44252 0.44674 0.45078 0.45297 0.45384 0.46600 0.47399 0.47611 0.48586 0.49246 0.49556 0.49699 0.50870 0.51513 0.51766 0.52113 0.52546 0.52650 0.53613 0.54285 0.55216 0.55644 0.56095 0.56565 0.57690 0.58358 0.59355 0.59729 0.60073 0.60678 0.61661 0.62578 0.62972 0.64299 0.64976 0.65403 0.65886 0.66721 0.66835 0.67066 0.67486 0.67766 0.68057 0.68577 0.68778 0.69159 0.70329 0.70794 0.71393 0.71806 0.71972 0.72566 0.73890 0.75053 0.75117 0.75989 0.76123 0.76512 0.77411 0.77687 0.78326 0.78902 0.80288 0.81265 0.82319 0.83941 0.85311 0.85565 0.85862 0.86164 0.87350 0.88298 0.88687 0.89968 0.90856 0.90917 0.91730 0.92788 0.94092 0.95102 0.95408 0.95882 0.96271 0.96396 0.97268 0.97757 0.98820 0.99729 1.01602 1.02900 1.03253 1.04568 1.05312 1.05461 1.05902 1.06436 1.06912 1.07900 1.08325 1.09941 1.10880 1.11531 1.12441 1.13546 1.13816 1.15005 1.17121 1.18763 1.20158 1.21624 1.22426 1.23234 1.27364 1.30448 1.32979 1.34189 1.35988 1.38000 1.38850 1.41245 1.43720 1.45289 1.46237 1.47838 1.58977 1.70932 1.72218 1.72732 1.74105 1.74650 1.75182 1.77211 1.89898 22.24317 22.32196 22.35052 22.40234 22.52626 22.52874 22.53645 22.54365 22.56534 22.58256 22.58610 22.59981 22.63011 22.63796 22.66661 22.67514 22.69260 22.69849 22.71625 22.72133 22.72474 22.74085 22.75752 22.78042 22.79799 22.81305 22.82074 22.84634 41.50405 41.51000 41.51107 41.52432 41.52766 41.53035 41.53200 41.60468</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="404">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="404">-18.81106 -18.80987 -18.80742 -18.80711 -18.79489 -18.79324 -18.79082 -18.78942 -9.98020 -9.97981 -9.96909 -9.96876 -9.96580 -9.96504 -9.96407 -9.96317 -9.95592 -9.92808 -9.92289 -9.91281 -9.91185 -9.91043 -9.90952 -9.90856 -9.90660 -9.90526 -9.90233 -9.90201 -9.90146 -9.90131 -9.89993 -9.89961 -9.89927 -9.89769 -9.89745 -9.89023 -1.01450 -1.01363 -1.00785 -1.00605 -1.00423 -0.99257 -0.98498 -0.98433 -0.80634 -0.79686 -0.79338 -0.78917 -0.75046 -0.73405 -0.70678 -0.69689 -0.69040 -0.68788 -0.68679 -0.68554 -0.66304 -0.64567 -0.60563 -0.60000 -0.59534 -0.59315 -0.58590 -0.57266 -0.55622 -0.55251 -0.54100 -0.52476 -0.52041 -0.51524 -0.51117 -0.50035 -0.49207 -0.47845 -0.47445 -0.47269 -0.46058 -0.45390 -0.44719 -0.44364 -0.43832 -0.43255 -0.42752 -0.40818 -0.40140 -0.39734 -0.39608 -0.39481 -0.39329 -0.39201 -0.38711 -0.37592 -0.37227 -0.36710 -0.36019 -0.35795 -0.35656 -0.35261 -0.35008 -0.34712 -0.34370 -0.33934 -0.33557 -0.32751 -0.32732 -0.32597 -0.32089 -0.31732 -0.31450 -0.31094 -0.30738 -0.30734 -0.30488 -0.30266 -0.29614 -0.28781 -0.27272 -0.25772 -0.24301 -0.22157 -0.21843 -0.21424 -0.20966 -0.20304 -0.18690 -0.18268 -0.18077 -0.05682 -0.04724 -0.03514 -0.03140 -0.02904 -0.02803 -0.02027 -0.01243 0.01102 0.01285 0.02177 0.02458 0.02817 0.03774 0.06092 0.06315 0.07001 0.08063 0.08804 0.09039 0.09788 0.10113 0.10332 0.11038 0.11347 0.12040 0.12329 0.12438 0.13400 0.13954 0.14289 0.14625 0.15193 0.15717 0.16359 0.16701 0.16934 0.17710 0.18221 0.18678 0.18968 0.19398 0.19480 0.19822 0.20360 0.21144 0.21459 0.21805 0.22036 0.22632 0.22856 0.23417 0.23834 0.24112 0.24346 0.24881 0.25293 0.25935 0.26137 0.26826 0.27406 0.27787 0.27929 0.28380 0.28772 0.28990 0.29265 0.29733 0.30302 0.31212 0.31668 0.31913 0.32323 0.32631 0.32822 0.33210 0.33616 0.34061 0.34461 0.34855 0.35134 0.35675 0.35988 0.36185 0.36454 0.36592 0.37069 0.37595 0.37861 0.38358 0.38504 0.38839 0.39164 0.39346 0.39662 0.40004 0.40375 0.40533 0.40576 0.41047 0.41351 0.41493 0.41889 0.42091 0.42305 0.43130 0.43225 0.43453 0.44252 0.44674 0.45078 0.45297 0.45384 0.46600 0.47399 0.47611 0.48586 0.49246 0.49556 0.49699 0.50870 0.51513 0.51766 0.52113 0.52546 0.52650 0.53613 0.54285 0.55216 0.55644 0.56095 0.56565 0.57690 0.58358 0.59355 0.59729 0.60073 0.60678 0.61661 0.62578 0.62972 0.64299 0.64976 0.65403 0.65886 0.66721 0.66835 0.67066 0.67486 0.67766 0.68057 0.68577 0.68778 0.69159 0.70329 0.70794 0.71393 0.71806 0.71972 0.72566 0.73890 0.75053 0.75117 0.75989 0.76123 0.76512 0.77411 0.77687 0.78326 0.78902 0.80288 0.81265 0.82319 0.83941 0.85311 0.85565 0.85862 0.86164 0.87350 0.88298 0.88687 0.89968 0.90856 0.90917 0.91730 0.92788 0.94092 0.95102 0.95408 0.95882 0.96271 0.96396 0.97268 0.97757 0.98820 0.99729 1.01602 1.02900 1.03253 1.04568 1.05312 1.05461 1.05902 1.06436 1.06912 1.07900 1.08325 1.09941 1.10880 1.11531 1.12441 1.13546 1.13816 1.15005 1.17121 1.18763 1.20158 1.21624 1.22426 1.23234 1.27364 1.30448 1.32979 1.34189 1.35988 1.38000 1.38850 1.41245 1.43720 1.45289 1.46237 1.47838 1.58977 1.70932 1.72218 1.72732 1.74105 1.74650 1.75182 1.77211 1.89898 22.24317 22.32196 22.35052 22.40234 22.52626 22.52874 22.53645 22.54365 22.56534 22.58256 22.58610 22.59981 22.63011 22.63796 22.66661 22.67514 22.69260 22.69849 22.71625 22.72133 22.72474 22.74085 22.75752 22.78042 22.79799 22.81305 22.82074 22.84634 41.50405 41.51000 41.51107 41.52432 41.52766 41.53035 41.53200 41.60468</array>
                     <matrix cols="404"
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3782 2.4223 3.2855</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0994</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-230.9819 -197.3966 -197.6692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9038 2.9044 15.2850</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.2993 11.2860 11.0133 5.9038 2.9044 15.2850</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.7858 -33.5318 38.3058 -114.0741 -9.3843 130.9795 48.2361 29.5659 26.2622 -0.6075</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-16264.8192 -6390.7933 -3136.5488 -105.1009 140.3180 368.7501 -62.6519 42.6232 351.3162 -3363.4030 -3111.2739 -1649.1685 307.4807 -37.8934 68.2657</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.120259"
                                 y3="-1.981435"
                                 z3="0.346997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.408299"
                                 y3="-6.058413"
                                 z3="-0.23449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.861484"
                                 y3="0.877833"
                                 z3="4.286318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.936437"
                                 y3="3.450607"
                                 z3="0.293712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.993562"
                                 y3="3.312386"
                                 z3="0.61558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.543146"
                                 y3="2.934096"
                                 z3="-2.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.650256"
                                 y3="2.806424"
                                 z3="-0.202029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="7.080401"
                                 y3="2.064369"
                                 z3="-1.116166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.259711"
                                 y3="-0.401394"
                                 z3="0.001157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.735929"
                                 y3="-0.532957"
                                 z3="0.548433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.797284"
                                 y3="-1.866686"
                                 z3="-0.029281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.92485"
                                 y3="-2.694826"
                                 z3="0.145749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.410471"
                                 y3="0.56279"
                                 z3="0.830194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.755051"
                                 y3="0.360947"
                                 z3="-0.117486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.476539"
                                 y3="-2.447855"
                                 z3="-0.302072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.870095"
                                 y3="-4.095879"
                                 z3="0.09107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.236844"
                                 y3="1.653397"
                                 z3="0.190995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.182316"
                                 y3="0.329527"
                                 z3="2.204142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.555612"
                                 y3="-3.870399"
                                 z3="-0.352134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.383893"
                                 y3="1.392293"
                                 z3="0.623876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.593141"
                                 y3="-4.664858"
                                 z3="-0.161621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.077686"
                                 y3="0.19878"
                                 z3="-1.488342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.631318"
                                 y3="-1.568405"
                                 z3="-0.50412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.695869"
                                 y3="1.168784"
                                 z3="2.926586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.14052"
                                 y3="2.449466"
                                 z3="0.92489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.30381"
                                 y3="2.246232"
                                 z3="-0.008773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.008364"
                                 y3="1.051294"
                                 z3="-2.117985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.380355"
                                 y3="2.234297"
                                 z3="2.29426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-5.622961"
                                 y3="2.083941"
                                 z3="-1.382647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.945195"
                                 y3="-1.877958"
                                 z3="-0.7511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.012033"
                                 y3="-0.866788"
                                 z3="-0.843124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="3.776996"
                                 y3="0.489452"
                                 z3="-0.460406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.314162"
                                 y3="-1.211789"
                                 z3="-1.302281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.785457"
                                 y3="1.45283"
                                 z3="-0.560244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="6.338778"
                                 y3="-0.243123"
                                 z3="-1.398406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="6.081508"
                                 y3="1.092027"
                                 z3="-1.033443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.303032"
                                 y3="-0.010184"
                                 z3="-1.035845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.736793"
                                 y3="-0.365477"
                                 z3="1.642703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.768862"
                                 y3="-4.704352"
                                 z3="0.235865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.079927"
                                 y3="1.827876"
                                 z3="-0.881189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.628365"
                                 y3="-0.526893"
                                 z3="2.718815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.506196"
                                 y3="-4.376119"
                                 z3="-0.540287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.150978"
                                 y3="1.520835"
                                 z3="1.689494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.620705"
                                 y3="-0.617779"
                                 z3="-2.057342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.387778"
                                 y3="-0.506204"
                                 z3="-0.426251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.275781"
                                 y3="0.930042"
                                 z3="-3.171633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.088625"
                                 y3="2.875822"
                                 z3="2.829873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.255199"
                                 y3="-2.923782"
                                 z3="-0.886442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.262557"
                                 y3="-6.535087"
                                 z3="-0.089121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="1.53743"
                                 y3="1.467227"
                                 z3="4.704143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.53505"
                                 y3="3.734207"
                                 z3="-0.564862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-5.776866"
                                 y3="3.385175"
                                 z3="1.575345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-6.878309"
                                 y3="3.585425"
                                 z3="-1.328527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.806822"
                                 y3="0.779718"
                                 z3="-0.050811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.524996"
                                 y3="-2.246793"
                                 z3="-1.595121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.33945"
                                 y3="-0.506228"
                                 z3="-1.753487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.713147"
                                 y3="3.048661"
                                 z3="0.068094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.692296"
                                 y3="2.927103"
                                 z3="-0.806421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a53" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a58" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 22 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2947999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,23,22,35,27,32,19,17,18,20,28,16,31,15,14,13,25,24,21,36,29,34,26,12,11,9,10,4,3,2,8,6,7,5,1/E:(9,10)(18,19)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OOOOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s1s11;s9;s10;s11;s12;s13;s13;s15;s14;s2s16s19;s14;s15;s3s18;s4s17;s5s20;s22;s24s25;s6s26s27;s23;s30;s31;s31;s7s32;s33;s8s34s35;s9;s10;s16;s17;s18;s19;s20;s22;s23;s27;s28;s30;s2;s3;s4;s5;s6;s32;s33;s35;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1346759 0.0649004 0.0517752</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= 367 369 370 372 372 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 33930 NPrTT= 176350 LenC2= 26115 LenP2D= 77667.</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= 404 RedAO= T EigKep= 3.17D-04 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 373 373 373 373 373 MxSgAt= 58 MxSgA2= 58.</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">-1679.21478043053</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.37785389162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163073461082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.71695321701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.339099325392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.75699369133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040040474318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79288396854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035890277218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79731715710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004433188561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79769000635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000372849244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79771987232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029865967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79763686772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083004594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79768378978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046922063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79767377845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010011337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79768506826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011289813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79768546008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000391819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79768546600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79768546650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.79768546654</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">-1679.79768546665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</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">-1679.79768547</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.674679898774e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.138241449314e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.299542626194e+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">IVT=      513970 IEndB=      513970 NGot=  2818572288 MDV=  2818238579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818238579 LenY=  2818074922</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.48803749e-01 9.53012217e-01 1.29262417e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">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 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015222272 -0.006408315 -0.005811012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018478810 -0.023713782 -0.000168772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008169754 -0.016259603 0.022465275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017208304 0.024599309 0.006036274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020028387 0.033115785 -0.006024842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015628683 0.007960682 -0.021126013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027315796 0.024880643 0.011440640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021001625 0.011735460 -0.012589348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000425716 0.000371934 0.001564562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021088166 0.035600572 0.000167616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007439904 0.003991011 0.003713516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005481167 -0.018925931 -0.000934602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006056703 -0.005500524 -0.008822382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007183442 -0.015565140 0.011368734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002589950 -0.011730782 -0.001543310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014872313 -0.004781042 0.000560434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004012466 -0.001864007 -0.007973642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006843685 -0.011299917 0.010735053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008837976 -0.016682609 0.001145010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001484777 -0.004288506 -0.000192875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002719073 0.020231287 -0.000690931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523281 -0.004617104 -0.010702318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005877432 -0.004154541 0.016723952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000239513 0.002834224 -0.020917399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009418665 -0.014647483 0.005646214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019562250 -0.026111789 0.008900568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087816 -0.004766820 -0.005801882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010674741 0.013716526 0.002725679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002610852 -0.007587326 -0.002352581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017912328 0.014075470 -0.015432214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035737378 -0.025412521 0.004049502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013074200 0.012510318 0.004895789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010072655 0.004657129 -0.016826559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026023505 -0.022503692 -0.003712826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002043257 -0.002524055 -0.010333293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455729 -0.004754644 -0.007575915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001944280 0.007716490 -0.003978752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006529223 0.003971858 0.006991413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007205821 -0.004297021 0.000548296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000226660 0.000028164 -0.007592392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001620212 -0.004521429 0.002169732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002870542 -0.001793286 -0.000199567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002423438 0.002000157 0.007723905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001217329 -0.005782566 0.001637851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008485275 0.005044802 0.005533684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003925002 0.002372469 -0.004605804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003694569 0.006218311 0.002971475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003589072 -0.004273459 -0.005508323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011020931 -0.011951486 0.000541767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006789442 0.008739618 0.012531411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002169702 0.004580536 -0.015443599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002473202 0.007549513 0.011865985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006172430 0.017335050 0.005124087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006808277 -0.001940587 0.004961201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003423976 -0.003747423 -0.002683224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005484718 0.003105492 -0.002257464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004818071 0.002628898 0.013425532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007743924 0.010835683 0.013636682</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035737378</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011335597</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85677067095</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85693277473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000162103776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85693154828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001226454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85693931996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007771680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85698864817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049328215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85701381608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025167907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85700563814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008177943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85701450580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008867669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85701486630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000360492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85701486648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85701486668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85701486669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1679.85701487</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.671946006825e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.124818813009e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.234135014461e+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">IVT=      513970 IEndB=      513970 NGot=  2818572288 MDV=  2818238579</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818238579 LenY=  2818074922</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="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="404">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404</array>
                     <array dataType="xsd:string" dictRef="x:label" size="404">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="404">-18.836072 -18.817712 -18.813201 -18.795594 -18.792715 -18.791523 -18.787265 -18.783590 -9.999974 -9.995266 -9.981381 -9.975788 -9.974139 -9.970704 -9.964207 -9.961963 -9.961090 -9.945256 -9.938010 -9.932523 -9.928956 -9.925221 -9.924297 -9.923520 -9.919717 -9.914486 -9.913191 -9.911668 -9.911120 -9.907706 -9.905337 -9.901351 -9.900764 -9.900318 -9.897005 -9.895386 -1.005832 -0.997917 -0.992530 -0.975700 -0.974525 -0.969220 -0.968954 -0.949567 -0.808726 -0.792728 -0.782968 -0.774823 -0.749070 -0.721729 -0.709124 -0.699813 -0.693325 -0.689525 -0.682233 -0.672451 -0.658813 -0.639078 -0.606085 -0.594864 -0.592257 -0.591768 -0.576897 -0.569540 -0.551775 -0.546311 -0.539062 -0.517232 -0.513062 -0.507650 -0.496381 -0.486274 -0.484521 -0.478719 -0.477104 -0.469985 -0.463794 -0.452077 -0.446016 -0.439501 -0.432490 -0.427684 -0.417630 -0.402617 -0.401516 -0.396446 -0.391924 -0.390132 -0.387556 -0.386548 -0.377329 -0.374765 -0.372185 -0.368887 -0.364588 -0.360532 -0.353618 -0.350338 -0.347888 -0.341931 -0.340476 -0.332166 -0.329750 -0.326837 -0.324496 -0.322058 -0.319042 -0.317264 -0.308801 -0.307949 -0.305757 -0.304756 -0.299969 -0.299575 -0.292423 -0.290266 -0.282061 -0.275929 -0.235277 -0.233136 -0.227163 -0.219701 -0.213215 -0.199791 -0.195672 -0.184318 -0.168262 -0.077944 -0.064238 -0.053196 -0.045373 -0.041982 -0.027243 -0.019411 -0.009905 -0.004227 0.001256 0.014965 0.032771 0.035549 0.047347 0.049999 0.057069 0.058580 0.067322 0.080865 0.087634 0.092342 0.100226 0.101795 0.102488 0.104893 0.111796 0.116887 0.119645 0.125030 0.129252 0.132446 0.136424 0.143244 0.149965 0.151547 0.158349 0.162304 0.162980 0.166231 0.171639 0.173188 0.178259 0.185228 0.187637 0.189692 0.196771 0.198746 0.204227 0.212614 0.217705 0.219122 0.223095 0.230815 0.234970 0.241762 0.243032 0.246683 0.248915 0.260819 0.263365 0.269532 0.271738 0.276740 0.280906 0.285722 0.288020 0.290702 0.294301 0.298333 0.302581 0.306620 0.312126 0.316574 0.318802 0.324429 0.325453 0.330062 0.333642 0.335635 0.340654 0.342748 0.348008 0.349248 0.349971 0.354953 0.360851 0.364996 0.367392 0.370161 0.373287 0.376050 0.376398 0.382231 0.383131 0.386817 0.390341 0.391762 0.394060 0.395363 0.397150 0.403938 0.408120 0.410184 0.412605 0.417210 0.419534 0.425114 0.432118 0.433781 0.436780 0.441138 0.443600 0.445562 0.451103 0.455892 0.470372 0.474578 0.479242 0.484138 0.491259 0.496246 0.502959 0.508251 0.514597 0.523178 0.526307 0.528337 0.536585 0.542304 0.551365 0.553553 0.554249 0.559815 0.564452 0.567523 0.576999 0.578608 0.585541 0.593888 0.600430 0.621637 0.622467 0.633791 0.635036 0.639723 0.644195 0.648423 0.653599 0.658192 0.667049 0.670145 0.672498 0.682216 0.685723 0.687922 0.698041 0.701399 0.708810 0.712560 0.716539 0.727948 0.740203 0.747323 0.752436 0.754118 0.761783 0.768447 0.774772 0.785569 0.802158 0.802806 0.821172 0.824712 0.833171 0.838614 0.852864 0.865042 0.872749 0.881127 0.881856 0.893646 0.896069 0.900158 0.910512 0.924390 0.934640 0.945383 0.950916 0.954112 0.958642 0.963015 0.968472 0.974717 0.991894 1.006742 1.012569 1.022377 1.028860 1.033659 1.042977 1.046617 1.060837 1.069646 1.083812 1.086315 1.097052 1.101786 1.113035 1.126136 1.136239 1.143270 1.155637 1.177340 1.187973 1.196741 1.205495 1.212482 1.215653 1.244375 1.258111 1.282361 1.299190 1.316476 1.338294 1.362662 1.375599 1.379717 1.424329 1.427567 1.443360 1.453026 1.515146 1.576655 1.691469 1.708583 1.725128 1.732232 1.744450 1.755105 1.789864 1.872053 22.253187 22.308432 22.334864 22.404824 22.503353 22.515296 22.524986 22.535503 22.553545 22.568204 22.581286 22.598902 22.619822 22.630184 22.645792 22.674198 22.683182 22.691524 22.702178 22.711352 22.724539 22.736482 22.741367 22.759485 22.777070 22.794412 22.804846 22.823609 41.484446 41.491935 41.511452 41.517080 41.520653 41.530001 41.546150 41.590855</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
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               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     </list>
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                  </module>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  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>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="404">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="404">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="404">1.13242 0.85922 0.95027 0.92844 1.12083 0.97829 1.30431 0.32643 0.21402 0.45484 1.13231 0.85944 0.94856 0.90025 1.14135 0.99987 1.31230 0.35550 0.25929 0.52944 1.13231 0.85943 0.94918 0.89980 1.20270 1.22764 1.02484 0.41406 0.44329 0.27764 1.13226 0.85952 0.93698 0.92220 1.17427 1.18612 1.10184 0.46262 0.42037 0.32806 1.13225 0.85954 0.93951 0.90247 1.24893 1.16936 1.04785 0.48836 0.42542 0.27794 1.13230 0.85945 0.94831 0.89944 1.16607 1.11481 1.17596 0.39879 0.33375 0.39725 1.13222 0.85957 0.93399 0.90417 1.14467 1.05095 1.27872 0.38393 0.32591 0.51136 1.13230 0.85945 0.94844 0.89960 1.15798 1.01294 1.28474 0.40068 0.22889 0.50325 1.17428 0.81383 0.71602 0.70803 0.84833 0.88230 0.91133 0.08015 0.06412 0.22508 1.17448 0.81374 0.73832 0.70259 0.87581 0.70909 0.95121 0.06277 0.05678 0.23368 1.17426 0.81382 0.73842 0.44345 0.91730 0.86021 0.84530 -0.03637 -0.03818 0.24534 1.17442 0.81377 0.77092 0.34085 0.80422 0.93317 0.81116 0.04877 -0.15215 0.17679 1.17442 0.81388 0.75660 0.40163 0.81207 0.85584 0.90616 0.06764 -0.12655 -0.33431 1.17433 0.81397 0.75255 0.38247 0.84372 0.86118 0.90340 0.01293 -0.07928 -0.31099 1.17436 0.81371 0.75124 0.48791 0.90797 0.91957 0.77106 -0.15393 -0.25985 0.19796 1.17421 0.81414 0.73291 0.57876 0.91070 0.90616 0.85311 0.13800 0.21801 0.28198 1.17426 0.81404 0.73638 0.58333 0.86329 0.87405 0.91899 0.23196 0.22167 0.25507 1.17427 0.81397 0.74003 0.60739 0.84666 0.89132 0.91323 0.21875 0.21123 0.15203 1.17425 0.81401 0.73871 0.58799 0.91900 0.90955 0.82347 0.20426 0.18063 0.26089 1.17430 0.81405 0.74081 0.57450 0.84766 0.87481 0.92091 0.22280 0.21380 0.23284 1.17448 0.81394 0.77445 0.32892 0.95577 0.75812 0.80687 -0.12125 -0.02364 0.18465 1.17435 0.81403 0.74794 0.56498 0.83983 0.87519 0.90549 0.19515 0.19606 0.08897 1.17431 0.81377 0.74735 0.55633 0.91823 0.93291 0.78096 -0.01566 0.12840 0.24645 1.17448 0.81394 0.77668 0.31952 0.86591 0.89228 0.76519 0.06037 0.00015 -0.01113 1.17447 0.81393 0.77112 0.33817 0.82748 0.78539 0.91059 0.09987 0.05195 -0.15159 1.17437 0.81398 0.76318 0.32081 0.86014 0.80408 0.88964 0.12987 0.09614 -0.03734 1.17434 0.81410 0.74923 0.53852 0.84311 0.85274 0.93417 0.14495 0.09953 0.16768 1.17424 0.81410 0.73654 0.58675 0.88064 0.88480 0.89743 0.22419 0.18462 0.17764 1.17440 0.81400 0.77066 0.33282 0.80638 0.84754 0.89500 0.10797 0.06302 0.05822 1.17438 0.81388 0.74830 0.58875 0.92471 0.92330 0.75745 0.06809 0.15057 0.24715 1.17435 0.81393 0.75372 0.41812 0.90756 0.89413 0.80338 -0.19335 -0.30075 0.13443 1.17426 0.81388 0.74068 0.57186 0.91751 0.90396 0.82937 0.17706 0.12659 0.24933 1.17437 0.81406 0.74798 0.56676 0.89729 0.92731 0.78883 0.09626 0.19962 0.24030 1.17437 0.81392 0.76250 0.32870 0.93971 0.77487 0.83789 0.00233 0.04163 0.18907 1.17433 0.81410 0.74721 0.54237 0.93458 0.89112 0.80560 0.15712 0.03000 0.24213 1.17440 0.81397 0.77055 0.33635 0.82933 0.87563 0.84074 0.06974 -0.01598 0.18516 0.51414 0.21224 0.51878 0.22927 0.50897 0.24375 0.51168 0.23563 0.50924 0.21979 0.51234 0.23577 0.51237 0.25647 0.51387 0.23661 0.52274 0.26630 0.51068 0.23607 0.50751 0.23729 0.51662 0.25215 0.48518 0.15839 0.48281 0.15398 0.47606 0.14427 0.47843 0.14704 0.47247 0.14261 0.51663 0.25386 0.51594 0.24879 0.51144 0.24048 0.45321 0.12797 0.47091 0.14381</matrix>
                  </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="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">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 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">-0.269078 -0.438316 -0.430891 -0.524248 -0.491629 -0.426121 -0.525484 -0.428270 -0.423459 -0.318487 0.036461 0.278083 0.672622 0.645710 0.389996 -0.607992 -0.673041 -0.568861 -0.612773 -0.616475 0.347680 -0.402000 -0.283056 0.342610 0.378618 0.185126 -0.318378 -0.560954 0.129997 -0.396577 0.594478 -0.504509 -0.452769 0.134997 -0.338551 0.120110 0.273615 0.251960 0.247283 0.252690 0.270974 0.251888 0.231160 0.249527 0.210957 0.253248 0.255202 0.231228 0.356429 0.363213 0.379669 0.374529 0.384914 0.229502 0.235271 0.248078 0.418820 0.385276</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.29282370e+00 1.46709461e+00 1.32456377e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2860 3.7290 3.3667</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0032</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-237.4890 -187.1994 -201.0465</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.8786 -6.0933 13.0177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-28.9107 21.3789 7.5318 -0.8786 -6.0933 13.0177</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-157.4648 -20.1993 60.4638 -70.5478 -35.3956 127.5075 6.8199 45.1930 29.1062 -16.9301</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-19251.2599 -6392.1757 -2252.7787 -493.7188 -297.7787 702.9834 -254.2831 225.9342 36.4840 -3626.4218 -3287.9027 -1551.1338 409.1739 -137.5132 153.8786</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">-1679.8570149</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.242E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.611E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-21.4944009,15.8947166,5.5996843,-0.6531985,-4.5302476,9.6783754</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H22O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2928237 1.4670946 1.3245638</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="-3.12025905"
                        y3="-1.98143467"
                        z3="0.34699715">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038140 -0.000102621 0.000014285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011528 0.000009382 -0.000005098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017244 0.000016299 -0.000006168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000069048 0.000041655 -0.000037958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013499 0.000023050 -0.000007229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008892 -0.000001565 -0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000096608 0.000030782 -0.000064848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023596 0.000018155 -0.000006646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054744 -0.000057509 -0.000053086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000064920 0.000116497 0.000009635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000062930 0.000046649 0.000019986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006050 -0.000016302 -0.000017758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013092 0.000006988 0.000040926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003956 -0.000007462 0.000001964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000060440 0.000047305 0.000001871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015520 0.000008289 -0.000010457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000022549 0.000012409 -0.000027379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004045 -0.000000044 -0.000020192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000025840 -0.000041371 -0.000007512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000693 0.000005099 -0.000011447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000038505 -0.000011191 -0.000003600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000882 0.000007319 -0.000012815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000033050 0.000023577 0.000040705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000017463 0.000004507 0.000008996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000028407 -0.000057745 0.000027252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003270 -0.000019910 0.000010520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010248 -0.000013766 0.000005991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000016364 0.000018227 0.000008560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000011805 0.000007941 -0.000006846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000022222 -0.000021837 0.000020338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006119 -0.000010263 -0.000028164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004099 0.000025101 -0.000004867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000031769 -0.000011377 -0.000001455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000029129 -0.000018997 0.000040143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000015898 0.000012282 -0.000000699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000001390 -0.000041891 0.000012751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000010652 0.000007179 0.000004289</array>
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               <formula convention="iupac:inchi"
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      </module>
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               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2102</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000155287</scalar>
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
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               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-Aug-2017</scalar>
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               <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>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                        y3="0.19878"
                        z3="-1.48834"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.63132"
                        y3="-1.56841"
                        z3="-0.50412"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.69587"
                        y3="1.16878"
                        z3="2.92659"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.14052"
                        y3="2.44947"
                        z3="0.92489"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.30381"
                        y3="2.24623"
                        z3="-0.00877"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-5.00836"
                        y3="1.05129"
                        z3="-2.11799"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.38036"
                        y3="2.2343"
                        z3="2.29426"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-5.62296"
                        y3="2.08394"
                        z3="-1.38265"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.9452"
                        y3="-1.87796"
                        z3="-0.7511"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.01203"
                        y3="-0.86679"
                        z3="-0.84312"/>
                  <atom elementType="C"
                        id="a32"
                        x3="3.7770"
                        y3="0.48945"
                        z3="-0.46041"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.31416"
                        y3="-1.21179"
                        z3="-1.30228"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.78546"
                        y3="1.45283"
                        z3="-0.56024"/>
                  <atom elementType="C"
                        id="a35"
                        x3="6.33878"
                        y3="-0.24312"
                        z3="-1.39841"/>
                  <atom elementType="C"
                        id="a36"
                        x3="6.08151"
                        y3="1.09203"
                        z3="-1.03344"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.30303"
                        y3="-0.01018"
                        z3="-1.03585"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.73679"
                        y3="-0.36548"
                        z3="1.6427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.76886"
                        y3="-4.70435"
                        z3="0.23587"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.07993"
                        y3="1.82788"
                        z3="-0.88119"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-0.62837"
                        y3="-0.52689"
                        z3="2.71882"/>
                  <atom elementType="H"
                        id="a42"
                        x3="1.5062"
                        y3="-4.37612"
                        z3="-0.54029"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.15098"
                        y3="1.52084"
                        z3="1.68949"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.62071"
                        y3="-0.61778"
                        z3="-2.05734"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.38778"
                        y3="-0.5062"
                        z3="-0.42625"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.27578"
                        y3="0.93004"
                        z3="-3.17163"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.08862"
                        y3="2.87582"
                        z3="2.82987"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.2552"
                        y3="-2.92378"
                        z3="-0.88644"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.26256"
                        y3="-6.53509"
                        z3="-0.08912"/>
                  <atom elementType="H"
                        id="a50"
                        x3="1.53743"
                        y3="1.46723"
                        z3="4.70414"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.53505"
                        y3="3.73421"
                        z3="-0.56486"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-5.77687"
                        y3="3.38518"
                        z3="1.57535"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-6.87831"
                        y3="3.58543"
                        z3="-1.32853"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.80682"
                        y3="0.77972"
                        z3="-0.05081"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.5250"
                        y3="-2.24679"
                        z3="-1.59512"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.33945"
                        y3="-0.50623"
                        z3="-1.75349"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.71315"
                        y3="3.04866"
                        z3="0.06809"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.6923"
                        y3="2.9271"
                        z3="-0.80642"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a50" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a51" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a53" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a57" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a58" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a22 a27" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a55" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
               </bondArray>
               <formula concise="C 28 H 22 O 8"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.2947999999996</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/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,23,22,35,27,32,19,17,18,20,28,16,31,15,14,13,25,24,21,36,29,34,26,12,11,9,10,4,3,2,8,6,7,5,1/E:(9,10)(18,19)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OOOOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s1s11;s9;s10;s11;s12;s13;s13;s15;s14;s2s16s19;s14;s15;s3s18;s4s17;s5s20;s22;s24s25;s6s26s27;s23;s30;s31;s31;s7s32;s33;s8s34s35;s9;s10;s16;s17;s18;s19;s20;s22;s23;s27;s28;s30;s2;s3;s4;s5;s6;s32;s33;s35;s7;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-566.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=000155287-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000155287</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 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">0.000183 0.000044 0.068679 0.017329</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.448052e-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">3662.2500741753</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">952</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">404</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">127</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">127</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H22O8</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="3.028374"
                                 y3="2.150002"
                                 z3="0.476512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.136936"
                                 y3="6.136423"
                                 z3="0.226234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.794622"
                                 y3="-1.179326"
                                 z3="4.197831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.787055"
                                 y3="-3.478906"
                                 z3="0.021397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="6.131624"
                                 y3="-3.016976"
                                 z3="0.319276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.644104"
                                 y3="-2.412741"
                                 z3="-2.261169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.530095"
                                 y3="-2.918303"
                                 z3="-0.411042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.997215"
                                 y3="-2.215213"
                                 z3="-1.254178">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.23585"
                                 y3="0.521205"
                                 z3="0.016458">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.70909"
                                 y3="0.674733"
                                 z3="0.566032">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.709786"
                                 y3="1.962637"
                                 z3="0.102332">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 y3="-0.540952"
                                 z3="0.771405">
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                           </atom>
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                           </atom>
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                                 y3="-1.60604"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.731583"
                                 y3="3.923842"
                                 z3="-0.057543">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.43992"
                                 y3="-1.1761"
                                 z3="0.484113">
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                              </property>
                           </atom>
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                                 y3="4.750917"
                                 z3="0.189438">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.065785"
                                 y3="0.163291"
                                 z3="-1.527293">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.707083"
                                 y3="1.595481"
                                 z3="-0.383968">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.626928"
                                 y3="-1.356158"
                                 z3="2.81886">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-1.030701"
                                 y3="-2.495758"
                                 z3="0.725316">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.391292"
                                 y3="-1.936947"
                                 z3="-0.217104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.027869"
                                 y3="-0.595896"
                                 z3="-2.225448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.269165"
                                 y3="-2.398423"
                                 z3="2.108303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.692511"
                                 y3="-1.654487"
                                 z3="-1.575489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.03506"
                                 y3="1.86512"
                                 z3="-0.600461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.057493"
                                 y3="0.818154"
                                 z3="-0.7665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.760645"
                                 y3="-0.552053"
                                 z3="-0.491697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.376907"
                                 y3="1.140105"
                                 z3="-1.191808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.726902"
                                 y3="-1.548239"
                                 z3="-0.662048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-6.359044"
                                 y3="0.137652"
                                 z3="-1.358801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-6.041039"
                                 y3="-1.209191"
                                 z3="-1.100149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.288216"
                                 y3="0.214049"
                                 z3="-1.048064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.725653"
                                 y3="0.422928"
                                 z3="1.643899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.557806"
                                 y3="4.855194"
                                 z3="0.579521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.012101"
                                 y3="-1.689593"
                                 z3="-1.031302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.620518"
                                 y3="0.407212"
                                 z3="2.738293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.704719"
                                 y3="4.400293"
                                 z3="-0.201641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.221016"
                                 y3="-1.397193"
                                 z3="1.537448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.569298"
                                 y3="1.000674"
                                 z3="-2.028942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.416895"
                                 y3="0.542201"
                                 z3="-0.390194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.281651"
                                 y3="-0.381474"
                                 z3="-3.267565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.944672"
                                 y3="-3.1102"
                                 z3="2.595278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.391375"
                                 y3="2.903627"
                                 z3="-0.652526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.9707"
                                 y3="6.637521"
                                 z3="0.404686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.441013"
                                 y3="-1.828604"
                                 z3="4.571305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.380294"
                                 y3="-3.676975"
                                 z3="-0.858378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.925681"
                                 y3="-3.1736"
                                 z3="1.271359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.012478"
                                 y3="-3.098884"
                                 z3="-1.643953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-2.775627"
                                 y3="-0.830256"
                                 z3="-0.110118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.634887"
                                 y3="2.184441"
                                 z3="-1.402156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-7.372927"
                                 y3="0.383223"
                                 z3="-1.68802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.581273"
                                 y3="-3.139288"
                                 z3="-0.164623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.569516"
                                 y3="-3.081475"
                                 z3="-1.014299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a50" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a51" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a52" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a53" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a57" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a8 a58" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a22 a27" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a46" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a48" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a55" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 22 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2947999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,23,22,35,27,32,19,17,18,20,28,16,31,15,14,13,25,24,21,36,29,34,26,12,11,9,10,4,3,2,8,6,7,5,1/E:(9,10)(18,19)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OOOOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s1s11;s9;s10;s11;s12;s13;s13;s15;s14;s2s16s19;s14;s15;s3s18;s4s17;s5s20;s22;s24s25;s6s26s27;s23;s30;s31;s31;s7s32;s33;s8s34s35;s9;s10;s16;s17;s18;s19;s20;s22;s23;s27;s28;s30;s2;s3;s4;s5;s6;s32;s33;s35;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1346759 0.0649004 0.0517752</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= 33930 NPrTT= 176350 LenC2= 26115 LenP2D= 77667.</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= 404 RedAO= T EigKep= 3.17D-04 NBF= 404</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404</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= 373 373 373 373 373 MxSgAt= 58 MxSgA2= 58.</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">-1679.33641645710</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.45999272738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123576270284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.77919980730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319207079917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.82474485085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045545043552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85178198198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027037131126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85666737443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004885392449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85712087435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000453499929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85714474175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023867398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85715887598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014134225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85696207198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000196803998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85699918544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037113457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85699360335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005582091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85699987333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006269985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85700008458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85700008594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85700008609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1679.85700008616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</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">-1679.85700009</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.671946205320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.124818852964e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.234135250056e+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=      514634 IEndB=      514634 NGot=  2818572288 MDV=  2818237915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818237915 LenY=  2818074258</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111</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= 2818571300 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= 630000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 3.52D-14 1.00D-09 XBig12= 1.53D+03 3.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 3.52D-14 1.00D-09 XBig12= 3.58D+02 3.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 3.52D-14 1.00D-09 XBig12= 1.22D+00 7.19D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 3.52D-14 1.00D-09 XBig12= 1.20D-03 2.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 4 Test12= 3.52D-14 1.00D-09 XBig12= 2.43D-07 4.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 3.52D-14 1.00D-09 XBig12= 2.77D-11 5.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.52D-14 1.00D-09 XBig12= 9.31D-15 6.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 874 with 177 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 379.39 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">489.395 41.520 401.344 20.951 0.837 247.425</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">924.883 131.619 816.751 59.623 18.501 501.256</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">PT12762.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-31T23:21:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-18.83607 -18.81771 -18.81320 -18.79559 -18.79271 -18.79152 -18.78727 -18.78358 -9.99997 -9.99527 -9.98139 -9.97579 -9.97414 -9.97070 -9.96420 -9.96195 -9.96109 -9.94526 -9.93801 -9.93252 -9.92896 -9.92523 -9.92430 -9.92351 -9.91973 -9.91449 -9.91320 -9.91166 -9.91111 -9.90770 -9.90532 -9.90134 -9.90076 -9.90031 -9.89699 -9.89538 -1.00583 -0.99792 -0.99253 -0.97570 -0.97452 -0.96922 -0.96895 -0.94956 -0.80872 -0.79274 -0.78296 -0.77482 -0.74907 -0.72173 -0.70913 -0.69982 -0.69333 -0.68953 -0.68223 -0.67245 -0.65881 -0.63908 -0.60609 -0.59487 -0.59226 -0.59177 -0.57690 -0.56954 -0.55177 -0.54631 -0.53906 -0.51724 -0.51306 -0.50765 -0.49638 -0.48627 -0.48452 -0.47872 -0.47711 -0.46998 -0.46379 -0.45208 -0.44602 -0.43950 -0.43249 -0.42768 -0.41763 -0.40262 -0.40152 -0.39645 -0.39192 -0.39013 -0.38756 -0.38655 -0.37733 -0.37477 -0.37218 -0.36889 -0.36459 -0.36053 -0.35362 -0.35034 -0.34789 -0.34193 -0.34048 -0.33216 -0.32975 -0.32684 -0.32449 -0.32206 -0.31904 -0.31726 -0.30880 -0.30795 -0.30575 -0.30475 -0.29997 -0.29957 -0.29242 -0.29026 -0.28206 -0.27593 -0.23528 -0.23313 -0.22717 -0.21971 -0.21321 -0.19979 -0.19567 -0.18431 -0.16826</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="277">-0.07794 -0.06425 -0.05320 -0.04537 -0.04198 -0.02724 -0.01941 -0.00990 -0.00423 0.00126 0.01497 0.03278 0.03555 0.04735 0.05000 0.05706 0.05858 0.06732 0.08087 0.08764 0.09234 0.10023 0.10179 0.10249 0.10489 0.11179 0.11689 0.11965 0.12503 0.12926 0.13245 0.13643 0.14325 0.14997 0.15155 0.15837 0.16231 0.16298 0.16623 0.17165 0.17319 0.17827 0.18523 0.18764 0.18970 0.19677 0.19877 0.20422 0.21261 0.21769 0.21910 0.22310 0.23083 0.23500 0.24178 0.24306 0.24669 0.24891 0.26082 0.26338 0.26956 0.27173 0.27675 0.28092 0.28573 0.28803 0.29070 0.29433 0.29835 0.30259 0.30663 0.31214 0.31657 0.31882 0.32443 0.32544 0.33007 0.33365 0.33563 0.34066 0.34276 0.34799 0.34924 0.34996 0.35498 0.36086 0.36501 0.36739 0.37018 0.37330 0.37605 0.37640 0.38225 0.38312 0.38681 0.39033 0.39176 0.39406 0.39536 0.39715 0.40392 0.40812 0.41016 0.41261 0.41722 0.41953 0.42512 0.43212 0.43377 0.43678 0.44114 0.44360 0.44558 0.45113 0.45590 0.47036 0.47457 0.47924 0.48413 0.49126 0.49624 0.50296 0.50825 0.51458 0.52317 0.52629 0.52832 0.53659 0.54230 0.55136 0.55356 0.55425 0.55981 0.56445 0.56753 0.57699 0.57858 0.58555 0.59390 0.60042 0.62163 0.62245 0.63381 0.63504 0.63975 0.64421 0.64842 0.65359 0.65821 0.66705 0.67016 0.67247 0.68221 0.68571 0.68792 0.69804 0.70138 0.70882 0.71256 0.71654 0.72796 0.74020 0.74730 0.75242 0.75414 0.76178 0.76845 0.77478 0.78557 0.80217 0.80279 0.82118 0.82471 0.83316 0.83861 0.85287 0.86505 0.87275 0.88113 0.88186 0.89365 0.89609 0.90015 0.91052 0.92439 0.93465 0.94538 0.95092 0.95411 0.95864 0.96302 0.96848 0.97472 0.99191 1.00674 1.01257 1.02238 1.02886 1.03368 1.04298 1.04663 1.06081 1.06965 1.08385 1.08635 1.09708 1.10184 1.11301 1.12615 1.13624 1.14331 1.15566 1.17735 1.18799 1.19676 1.20551 1.21250 1.21568 1.24439 1.25813 1.28237 1.29919 1.31648 1.33828 1.36267 1.37563 1.37974 1.42432 1.42755 1.44334 1.45304 1.51513 1.57667 1.69148 1.70858 1.72513 1.73221 1.74444 1.75510 1.78986 1.87206 22.25319 22.30843 22.33487 22.40483 22.50335 22.51529 22.52499 22.53551 22.55355 22.56819 22.58129 22.59891 22.61982 22.63019 22.64579 22.67419 22.68319 22.69152 22.70218 22.71135 22.72455 22.73649 22.74137 22.75948 22.77706 22.79442 22.80485 22.82362 41.48445 41.49194 41.51146 41.51709 41.52065 41.53000 41.54615 41.59086</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">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 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">-0.269119 -0.438301 -0.430879 -0.524270 -0.491618 -0.426127 -0.525471 -0.428287 -0.423642 -0.318425 0.036662 0.278142 0.672871 0.645665 0.390062 -0.607948 -0.673176 -0.568953 -0.612813 -0.616361 0.347531 -0.402051 -0.283123 0.342662 0.378714 0.185029 -0.318440 -0.561104 0.130095 -0.396599 0.594441 -0.504473 -0.452759 0.135009 -0.338581 0.120172 0.273623 0.251958 0.247278 0.252686 0.271027 0.251887 0.231143 0.249538 0.210945 0.253252 0.255248 0.231213 0.356423 0.363211 0.379666 0.374532 0.384907 0.229453 0.235288 0.248102 0.418809 0.385274</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">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 C C C C C C C C</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.36575836e+00 -1.50726855e+00 1.20047447e+00</array>
                  </module>
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               <property>
                  <module cmlx:templateRef="l716.polarizability">
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                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.89394796e+02 4.15202578e+01 4.01344425e+02 2.09514199e+01 8.37092264e-01 2.47424875e+02</array>
                  </module>
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               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.7506 -0.8474 -0.0009 -0.0008 -0.0007 3.1410 14.5152 18.0988 24.5526</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,33,23,22,35,27,32,19,17,18,20,28,16,31,15,14,13,25,24,21,36,29,34,26,12,11,9,10,4,3,2,8,6,7,5,1/E:(9,10)(18,19)(29,30)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:58OOOOOOOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;s9;s1s11;s9;s10;s11;s12;s13;s13;s15;s14;s2s16s19;s14;s15;s3s18;s4s17;s5s20;s22;s24s25;s6s26s27;s23;s30;s31;s31;s7s32;s33;s8s34s35;s9;s10;s16;s17;s18;s19;s20;s22;s23;s27;s28;s30;s2;s3;s4;s5;s6;s32;s33;s35;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
