<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000129314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-1.9641"
                        y3="-0.9611"
                        z3="-2.0893"/>
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                        id="a2"
                        x3="0.3939"
                        y3="5.1993"
                        z3="-1.1840"/>
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                        id="a4"
                        x3="0.1551"
                        y3="-4.8422"
                        z3="-0.3970"/>
                  <atom elementType="O"
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                        x3="4.2128"
                        y3="-1.0383"
                        z3="-2.4965"/>
                  <atom elementType="O"
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                        x3="6.2389"
                        y3="-2.1526"
                        z3="-0.9549"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.3945"
                        y3="-2.6363"
                        z3="0.8283"/>
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                        x3="-6.3893"
                        y3="1.5854"
                        z3="-1.1651"/>
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                        x3="-1.0221"
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                        z3="0.0263"/>
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                        z3="1.5459"/>
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                        x3="0.7924"
                        y3="-0.6338"
                        z3="2.0164"/>
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                        x3="0.0969"
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                        z3="1.0290"/>
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                        z3="-0.3628"/>
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                        x3="-5.9073"
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                        z3="-0.1728"/>
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                        z3="-1.0614"/>
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                        z3="-2.0702"/>
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                        z3="-1.1373"/>
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                        z3="2.7314"/>
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                        x3="-2.2312"
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                        z3="-2.7271"/>
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                        id="a53"
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                        y3="5.1013"
                        z3="-1.5905"/>
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                        z3="0.6687"/>
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                        y3="-5.1118"
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                        z3="-0.4916"/>
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                        x3="3.4259"
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                        z3="-2.8646"/>
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                        y3="-2.1059"
                        z3="-1.9196"/>
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                        id="a59"
                        x3="-4.6717"
                        y3="-3.0629"
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                        id="a60"
                        x3="-7.1989"
                        y3="1.0866"
                        z3="-1.3695"/>
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               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a53" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a55" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a57" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C 28 H 24 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/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,29,30,16,21,11,27,36,25,19,18,22,17,15,35,34,26,10,13,12,9,33,31,24,23,20,14,8,7,4,6,5,3,2,1/E:(3,4)(16,17)(29,30)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:60OOOOOOOOCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s9;s10s12;s9;s11s14;s9;s10;s12;s13;s1s14;s15;s16;s2s18;s3s19s23;s20;s4s21s25;s17;s17;s22;s22;s5s27;s28;s6s31s32;s7s30;s8s29;s34s35;s9;s10;s11;s11;s16;s16;s18;s19;s21;s25;s27;s28;s29;s30;s32;s1;s2;s3;s4;s36;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            </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-13444.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=000129314.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000129314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="64">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 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 25 25 27 27 28 28 29 29 30 30 31 32 32 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">20 52 23 53 24 54 26 55 31 57 33 58 34 59 35 60 12 14 16 37 11 13 17 38 15 39 40 13 18 19 15 20 21 22 41 42 27 28 23 43 24 44 25 26 45 29 30 24 26 46 31 47 32 48 35 49 34 50 33 33 51 36 36 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.3671 0.9722 1.361 0.9726 1.3608 0.9725 1.3603 0.9727 1.3621 0.9725 1.3623 0.9731 1.3611 0.9726 1.3611 0.9726 1.5262 1.5179 1.5372 1.099 1.537 1.5271 1.5315 1.1029 1.5028 1.0936 1.0991 1.4105 1.4195 1.4201 1.4024 1.4098 1.4071 1.5 1.099 1.0943 1.3887 1.3888 1.3935 1.0902 1.3924 1.09 1.3948 1.3925 1.0883 1.3904 1.3906 1.3823 1.388 1.0872 1.395 1.0858 1.3947 1.0863 1.3948 1.0872 1.395 1.0871 1.3949 1.3949 1.0866 1.395 1.3949 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">20 23 24 26 31 33 34 35 12 12 12 14 14 16 11 11 11 13 13 17 10 10 10 15 15 39 9 9 13 10 10 12 9 9 15 11 11 14 9 9 9 22 22 41 10 10 27 12 12 23 13 13 24 1 1 14 15 15 26 16 16 29 2 2 18 3 3 19 20 20 26 4 4 21 17 17 31 17 17 32 22 22 35 22 22 34 5 5 27 28 28 33 6 6 31 7 7 30 8 8 29 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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="104">52 53 54 55 57 58 59 60 14 16 37 16 37 37 13 17 38 17 38 38 15 39 40 39 40 40 13 18 18 12 19 19 15 20 20 14 21 21 22 41 42 41 42 42 27 28 28 23 43 43 24 44 44 14 25 25 26 45 45 29 30 30 18 24 24 19 23 23 26 46 46 21 25 25 31 47 47 32 48 48 35 49 49 34 50 50 27 33 33 33 51 51 31 32 32 30 36 36 29 36 36 35 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">109.6296 109.1318 109.1094 108.9526 109.0838 108.3135 108.9215 108.9136 118.3127 111.4675 102.2414 112.0222 105.1503 106.2077 117.6549 111.1277 103.5017 113.6033 103.5179 105.8466 113.3069 110.4279 108.98 110.2401 109.1701 104.3133 127.2065 114.8126 117.9431 126.8462 114.7946 118.3535 123.1022 118.4551 118.3853 121.1776 119.0481 119.7373 111.219 110.7393 112.9449 108.0471 109.181 104.3931 119.55 119.5607 120.8893 122.5168 119.173 118.3086 122.3768 119.0242 118.599 121.7689 116.8121 121.4158 120.9794 119.5869 119.4292 119.7055 119.6905 120.604 119.6467 120.8977 119.455 119.7274 120.9195 119.3531 119.8097 120.7124 119.4767 120.1465 120.1823 119.671 119.5519 121.5025 118.9398 119.5605 121.0814 119.3581 119.7069 120.6076 119.6853 119.7026 120.4352 119.8587 119.4615 120.5442 119.9943 119.998 119.6443 120.3577 120.5287 119.4652 120.006 120.0088 119.9985 119.9928 120.0071 119.9922 120.0007 119.993 119.6201 120.3869</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="166">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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="166">52 52 53 53 54 54 55 55 57 57 58 58 59 59 60 60 14 14 16 16 37 37 12 12 16 16 37 37 12 12 12 14 14 14 37 37 37 13 13 13 17 17 17 38 38 38 11 11 17 17 38 38 11 11 13 13 38 38 10 10 39 39 40 40 9 9 18 18 9 9 13 13 10 10 12 12 9 9 20 20 9 9 15 15 11 11 14 14 9 9 41 41 42 42 10 10 28 28 10 10 27 27 12 12 43 43 13 13 44 44 1 1 14 14 15 15 45 45 16 16 30 30 16 16 29 29 2 2 18 18 20 20 46 46 17 17 47 47 17 17 48 48 22 22 49 49 22 22 50 50 5 5 27 27 28 28 51 51 7 7 30 30 8 8 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="166">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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="166">20 20 23 23 24 24 26 26 31 31 33 33 34 34 35 35 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 22 22 27 27 27 27 28 28 28 28 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 29 29 29 29 30 30 30 30 24 24 24 24 26 26 26 26 31 31 31 31 32 32 32 32 35 35 35 35 34 34 34 34 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="166">14 25 18 24 19 23 21 25 27 33 31 32 30 36 29 36 13 18 13 18 13 18 15 20 15 20 15 20 22 41 42 22 41 42 22 41 42 15 39 40 15 39 40 15 39 40 12 19 12 19 12 19 27 28 27 28 27 28 14 21 14 21 14 21 10 19 10 19 23 43 23 43 24 44 24 44 11 21 11 21 1 25 1 25 26 45 26 45 29 30 29 30 29 30 31 47 31 47 32 48 32 48 2 24 2 24 3 23 3 23 26 46 26 46 4 25 4 25 35 49 35 49 34 50 34 50 3 19 3 19 4 21 4 21 5 33 5 33 33 51 33 51 8 36 8 36 7 36 7 36 6 32 6 32 6 31 6 31 35 56 35 56 34 56 34 56</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="166">-179.2905 0.0736 -0.234 -179.951 0.1113 -179.9829 0.0802 179.9151 -0.0792 179.9773 -0.03 -179.9861 -0.2319 179.7307 179.9716 0.0154 -36.7451 145.5535 95.2855 -82.4159 -151.6213 30.6773 56.8594 -125.9462 -74.9247 102.2697 170.1493 -12.6563 152.9251 32.7681 -83.907 -71.9364 167.9066 51.2314 42.3413 -77.8157 165.5092 69.4443 -54.7796 -168.8013 -63.9575 171.8186 57.7969 -177.1515 58.6246 -55.3971 -21.4173 159.4703 110.8864 -68.2261 -134.8125 46.075 98.8931 -81.0877 -36.4945 143.5247 -149.3991 30.6202 -64.7743 113.0067 59.5517 -122.6673 173.5778 -8.6412 3.0378 -177.8777 -179.3239 -0.2395 178.4127 -1.1005 0.4849 -179.0282 179.1094 -0.81 -0.0835 179.9971 -5.2781 176.956 177.5257 -0.2402 1.8857 -177.4492 179.2144 -0.1206 -177.4623 1.7543 0.3512 179.5678 -89.9917 89.9992 31.7461 -148.2631 144.7096 -35.2995 -179.971 -0.8565 0.0094 179.1239 179.968 0.0699 -0.0125 -179.9105 179.8858 -0.3931 -0.597 179.1241 -179.9095 0.1832 0.0102 -179.8971 -178.9878 0.6141 0.3787 179.9805 179.7418 -0.0939 0.524 -179.3117 179.9963 0.1794 0.0055 -179.8114 179.998 0.6732 -0.0112 -179.336 -0.1363 179.7699 -179.8538 0.0523 179.8965 -0.2678 0.2898 -179.8746 -179.9572 -0.0134 0.9055 -179.1507 0.0195 -179.9807 179.9193 -0.0808 -179.9569 -0.0008 -0.1383 179.8179 179.9746 0.0121 -0.6966 179.3408 0.0078 179.9638 -179.9354 0.0205 179.9328 -0.0236 -0.0671 179.9765 -179.9699 0.0067 -0.0074 179.9693 179.9579 -0.0186 0.0017 -179.9748</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="166">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">344</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</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">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 34980 NPrTT= 181128 LenC2= 28253 LenP2D= 84913.</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= 408 RedAO= T EigKep= 2.20D-04 NBF= 408</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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 9 out of a maximum of 344</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.00227 0.00368 0.00434 0.00574 0.00996 0.01101 0.01196 0.01279 0.01343 0.01489 0.01491 0.01632 0.01636 0.01979 0.01996 0.02006 0.02056 0.02083 0.02093 0.02129 0.02156 0.02156 0.02158 0.02159 0.02161 0.02163 0.02163 0.02166 0.02173 0.02180 0.02181 0.02188 0.02190 0.02191 0.02192 0.02198 0.02203 0.02206 0.02206 0.02208 0.02209 0.02210 0.02212 0.02213 0.02219 0.02226 0.02240 0.02262 0.02487 0.03977 0.04107 0.04874 0.05306 0.05351 0.05471 0.05705 0.05910 0.06233 0.06647 0.08885 0.09507 0.10192 0.12905 0.14255 0.14739 0.15824 0.15991 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16026 0.16038 0.16159 0.16668 0.16958 0.17725 0.20573 0.21384 0.21979 0.22269 0.22642 0.23132 0.23367 0.23494 0.23507 0.23528 0.23534 0.23790 0.24154 0.24272 0.24711 0.24836 0.24990 0.24995 0.24999 0.25000 0.25007 0.25012 0.25018 0.25068 0.25157 0.25789 0.27175 0.28659 0.28929 0.29571 0.30085 0.30510 0.31525 0.32323 0.33557 0.33801 0.33821 0.33870 0.34370 0.34799 0.34804 0.34929 0.35030 0.35137 0.35139 0.35155 0.35202 0.35238 0.35292 0.35404 0.39476 0.39903 0.40634 0.41522 0.42167 0.42427 0.42523 0.42748 0.43090 0.43910 0.44468 0.45451 0.45638 0.46048 0.46175 0.46423 0.46483 0.46664 0.46881 0.46922 0.47167 0.47305 0.47595 0.49261 0.51204 0.52043 0.52194 0.52609 0.52693 0.52728 0.52767 0.52829 0.52841 0.52850 0.52857 0.52859 0.52885 0.52938 0.53054 0.53279</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.00515287D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00065529 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="334">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 R63 R64 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 A99 A100 A101 A102 A103 A104 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="334">2.66138 1.86798 2.64991 1.87063 2.64975 1.87057 2.65748 1.86925 2.67546 1.86484 2.64485 1.87769 2.66034 1.86954 2.65986 1.86941 2.91213 2.88237 2.99737 2.08671 2.95015 2.90728 2.90385 2.09802 2.86665 2.08911 2.08887 2.69096 2.69484 2.69146 2.68387 2.68887 2.67590 2.87358 2.08893 2.08697 2.68035 2.67785 2.65543 2.07760 2.65367 2.07747 2.66734 2.66931 2.07374 2.67104 2.68153 2.68662 2.66191 2.07062 2.65323 2.07317 2.67258 2.07317 2.67081 2.06799 2.66943 2.07375 2.68392 2.65799 2.06744 2.66791 2.66772 2.07095 1.93668 1.92306 1.92255 1.93170 1.95077 1.89336 1.92721 1.93280 2.04208 1.93500 1.84453 1.95997 1.84137 1.82012 2.01899 1.92921 1.82475 1.97161 1.84930 1.85405 1.98936 1.88242 1.87482 1.94523 1.90476 1.86175 2.23645 1.99153 2.05489 2.22410 1.99400 2.06500 2.15166 2.07995 2.05034 2.09900 2.07586 2.10766 1.97300 1.86823 1.91808 1.91366 1.92309 1.86385 2.11831 2.09303 2.07092 2.15576 2.06362 2.06373 2.15341 2.05993 2.06979 2.04123 2.10407 2.13783 2.09739 2.08388 2.10151 2.09338 2.10515 2.08441 2.16099 2.05244 2.06973 2.16275 2.05290 2.06754 2.07163 2.13024 2.08131 2.14630 2.03540 2.10148 2.09293 2.08696 2.10329 2.11839 2.08587 2.07892 2.09254 2.11608 2.07457 2.09015 2.09246 2.10047 2.18155 1.98562 2.11600 2.08839 2.12284 2.07193 2.10070 2.10279 2.07968 2.13644 2.02878 2.11797 2.03574 2.13008 2.11737 2.06379 2.08256 2.13684 -2.99726 0.15582 0.01235 -3.13754 0.02038 -3.12006 -0.07587 3.06275 -0.03392 3.11189 0.00113 -3.13325 -0.04261 3.09987 -3.11581 0.02599 -0.64202 2.52767 1.63635 -1.47715 -2.68482 0.48487 1.00538 -2.19119 -1.26131 1.82531 3.04990 -0.14667 2.82619 0.71729 -1.30053 -1.13639 3.03789 1.02008 0.84867 -1.26024 3.00514 1.21882 -0.95102 -2.95189 -1.04963 3.06371 1.06285 -3.03801 1.07533 -0.92554 -0.34623 2.80957 1.90162 -1.22577 -2.35866 0.79713 1.61989 -1.47484 -0.67347 2.51498 -2.69355 0.49490 -1.15921 1.94334 0.97654 -2.20410 3.02825 -0.15239 0.03583 -3.12047 -3.13474 -0.00785 3.11779 -0.03665 0.00117 3.12990 3.13739 0.00751 0.00861 -3.12127 -0.10543 3.07593 3.09027 -0.01156 0.07133 -3.08200 -3.12206 0.00779 -3.09459 0.01625 0.00776 3.11860 -1.68067 1.43703 0.40223 -2.76325 2.44881 -0.71667 -3.08452 0.06209 0.01079 -3.12578 3.08812 -0.05805 -0.00788 3.12914 3.13852 0.00531 0.00978 -3.12343 3.14062 -0.00214 -0.01275 3.12769 3.12942 -0.00665 -0.00003 -3.13609 3.13888 0.00037 0.02836 -3.11016 3.10789 -0.03601 -0.01010 3.12918 -3.09876 0.02702 0.01907 -3.13834 0.00200 -3.13850 3.13574 -0.00476 3.14032 -0.00416 -0.00664 3.13206 3.13996 -0.00614 -0.00670 3.13039 0.00009 3.13330 -3.13694 -0.00374 3.13994 -0.00186 0.00061 -3.14120 3.12607 -0.01646 0.00037 3.14102 0.00132 3.13580 -3.13624 -0.00176 3.13923 0.00475 0.00577 -3.12870 -3.13796 0.00685 0.00451 -3.13386 -3.13711 0.00116 0.00471 -3.14021</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="334">2.66140 1.86800 2.64999 1.87067 2.64984 1.87061 2.65747 1.86927 2.67539 1.86485 2.64505 1.87775 2.66031 1.86956 2.65981 1.86942 2.91216 2.88254 2.99710 2.08671 2.95005 2.90725 2.90400 2.09802 2.86673 2.08913 2.08887 2.69106 2.69474 2.69139 2.68396 2.68888 2.67580 2.87377 2.08895 2.08696 2.68026 2.67798 2.65549 2.07762 2.65371 2.07750 2.66739 2.66941 2.07376 2.67111 2.68146 2.68668 2.66189 2.07064 2.65331 2.07321 2.67253 2.07319 2.67079 2.06800 2.66953 2.07377 2.68390 2.65805 2.06745 2.66788 2.66781 2.07097 1.93678 1.92301 1.92250 1.93172 1.95085 1.89342 1.92726 1.93285 2.04180 1.93530 1.84443 1.95997 1.84137 1.82020 2.01911 1.92906 1.82475 1.97158 1.84938 1.85403 1.98936 1.88249 1.87479 1.94520 1.90473 1.86177 2.23640 1.99153 2.05493 2.22411 1.99406 2.06494 2.15161 2.08005 2.05028 2.09895 2.07586 2.10771 1.97296 1.86836 1.91829 1.91354 1.92288 1.86390 2.11844 2.09294 2.07086 2.15579 2.06368 2.06365 2.15347 2.05999 2.06967 2.04124 2.10405 2.13784 2.09739 2.08395 2.10143 2.09335 2.10512 2.08447 2.16106 2.05241 2.06968 2.16281 2.05286 2.06752 2.07164 2.13013 2.08140 2.14634 2.03539 2.10145 2.09306 2.08694 2.10318 2.11838 2.08581 2.07898 2.09249 2.11604 2.07465 2.09015 2.09249 2.10043 2.18170 1.98558 2.11589 2.08841 2.12301 2.07174 2.10075 2.10269 2.07972 2.13647 2.02880 2.11792 2.03575 2.13008 2.11736 2.06383 2.08263 2.13672 -2.99659 0.15643 0.01222 -3.13755 0.02046 -3.12001 -0.07623 3.06243 -0.03508 3.11085 0.00101 -3.13342 -0.04270 3.09982 -3.11562 0.02626 -0.64249 2.52752 1.63593 -1.47725 -2.68506 0.48495 1.00595 -2.19070 -1.26093 1.82561 3.05019 -0.14646 2.82596 0.71714 -1.30091 -1.13673 3.03764 1.01959 0.84838 -1.26044 3.00470 1.21856 -0.95130 -2.95221 -1.04981 3.06352 1.06261 -3.03811 1.07521 -0.92570 -0.34581 2.80946 1.90190 -1.22602 -2.35836 0.79690 1.61928 -1.47506 -0.67409 2.51475 -2.69424 0.49460 -1.15914 1.94340 0.97668 -2.20397 3.02838 -0.15227 0.03578 -3.11997 -3.13512 -0.00768 3.11747 -0.03686 0.00113 3.12999 3.13766 0.00784 0.00840 -3.12142 -0.10570 3.07566 3.09007 -0.01175 0.07153 -3.08173 -3.12194 0.00799 -3.09453 0.01626 0.00781 3.11859 -1.68000 1.43776 0.40296 -2.76247 2.44940 -0.71602 -3.08418 0.06247 0.01074 -3.12579 3.08789 -0.05840 -0.00773 3.12916 3.13857 0.00524 0.00971 -3.12362 3.14068 -0.00204 -0.01274 3.12773 3.12944 -0.00657 -0.00009 -3.13610 3.13901 0.00046 0.02853 -3.11001 3.10792 -0.03601 -0.01013 3.12913 -3.09874 0.02685 0.01914 -3.13845 0.00196 -3.13858 3.13581 -0.00473 3.14020 -0.00425 -0.00681 3.13192 3.14007 -0.00617 -0.00664 3.13031 -0.00007 3.13321 -3.13697 -0.00370 3.13999 -0.00188 0.00068 -3.14119 3.12605 -0.01652 0.00053 3.14115 0.00117 3.13570 -3.13626 -0.00173 3.13934 0.00482 0.00582 -3.12870 -3.13799 0.00683 0.00452 -3.13384 -3.13715 0.00110 0.00474 -3.14020</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">0.000095 0.000012 0.005417 0.000655</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.632479e-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="64">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 R63 R64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 22 22 23 25 25 27 27 28 28 29 29 30 30 31 32 32 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">20 52 23 53 24 54 26 55 31 57 33 58 34 59 35 60 12 14 16 37 11 13 17 38 15 39 40 13 18 19 15 20 21 22 41 42 27 28 23 43 24 44 25 26 45 29 30 24 26 46 31 47 32 48 35 49 34 50 33 33 51 36 36 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="64">1.4083 0.9885 1.4023 0.9899 1.4022 0.9899 1.4063 0.9892 1.4158 0.9868 1.3996 0.9936 1.4078 0.9893 1.4075 0.9893 1.541 1.5253 1.5861 1.1042 1.5612 1.5385 1.5367 1.1102 1.517 1.1055 1.1054 1.424 1.426 1.4243 1.4202 1.4229 1.416 1.5206 1.1054 1.1044 1.4184 1.4171 1.4052 1.0994 1.4043 1.0993 1.4115 1.4125 1.0974 1.4135 1.419 1.4217 1.4086 1.0957 1.404 1.0971 1.4143 1.0971 1.4133 1.0943 1.4126 1.0974 1.4203 1.4065 1.094 1.4118 1.4117 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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 A99 A100 A101 A102 A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">20 23 24 26 31 33 34 35 12 12 12 14 14 16 11 11 11 13 13 17 10 10 10 15 15 39 9 9 13 10 10 12 9 9 15 11 11 14 9 9 9 22 22 41 10 10 27 12 12 23 13 13 24 1 1 14 15 15 26 16 16 29 2 2 18 3 3 19 20 20 26 4 4 21 17 17 31 17 17 32 22 22 35 22 22 34 5 5 27 28 28 33 6 6 31 7 7 30 8 8 29 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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="104">52 53 54 55 57 58 59 60 14 16 37 16 37 37 13 17 38 17 38 38 15 39 40 39 40 40 13 18 18 12 19 19 15 20 20 14 21 21 22 41 42 41 42 42 27 28 28 23 43 43 24 44 44 14 25 25 26 45 45 29 30 30 18 24 24 19 23 23 26 46 46 21 25 25 31 47 47 32 48 48 35 49 49 34 50 50 27 33 33 33 51 51 31 32 32 30 36 36 29 36 36 35 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">110.9639 110.1833 110.1542 110.678 111.771 108.4818 110.4209 110.741 117.0023 110.8675 105.684 112.2979 105.5026 104.2851 115.6798 110.5357 104.5503 112.9648 105.957 106.2291 113.9819 107.8548 107.4192 111.4537 109.1347 106.6704 128.1389 114.106 117.7368 127.4316 114.248 118.3156 123.281 119.1722 117.4756 120.2638 118.9378 120.76 113.0448 107.0416 109.8981 109.6447 110.1848 106.7909 121.3701 119.9216 118.6553 123.516 118.2368 118.2432 123.3814 118.0251 118.5902 116.9536 120.5544 122.4886 120.1716 119.3972 120.4075 119.9417 120.6161 119.4281 123.8158 117.5959 118.5866 123.9165 117.6223 118.4611 118.6954 122.0538 119.2501 122.9742 116.6198 120.4059 119.9162 119.5737 120.5095 121.3748 119.5115 119.1132 119.8935 121.2424 118.864 119.7569 119.889 120.3479 124.9936 113.7679 121.238 119.6562 121.6296 118.7126 120.361 120.481 119.1567 122.4089 116.2405 121.3506 116.6391 122.0446 121.3163 118.2462 119.3217 122.4319</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="165">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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="165">52 52 53 53 54 54 55 55 57 57 58 58 59 59 60 60 14 14 16 16 37 37 12 12 16 16 37 37 12 12 12 14 14 14 37 37 37 13 13 13 17 17 17 38 38 38 11 11 17 17 38 38 11 11 13 13 38 38 10 10 39 39 40 40 9 9 18 18 9 9 13 13 10 10 12 12 9 9 20 20 9 9 15 15 11 11 14 14 9 9 41 41 42 42 10 10 28 28 10 10 27 27 12 12 43 43 13 13 44 44 1 1 14 14 15 15 45 45 16 16 30 30 16 16 29 29 2 2 18 18 20 20 46 46 17 17 47 47 17 17 48 48 22 22 49 49 22 22 50 50 5 5 27 27 28 28 51 51 7 7 30 30 8 8 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="165">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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 35 35 35</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="-1.9641"
                                 y3="-0.9611"
                                 z3="-2.0893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.3939"
                                 y3="5.1993"
                                 z3="-1.1840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.8167" y3="4.9447" z3="0.1562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.1551"
                                 y3="-4.8422"
                                 z3="-0.3970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.2128"
                                 y3="-1.0383"
                                 z3="-2.4965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="6.2389"
                                 y3="-2.1526"
                                 z3="-0.9549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.3945"
                                 y3="-2.6363"
                                 z3="0.8283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-6.3893"
                                 y3="1.5854"
                                 z3="-1.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0221"
                                 y3="0.7143"
                                 z3="0.0263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.8327"
                                 y3="0.3952"
                                 z3="1.5459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.7924"
                                 y3="-0.6338"
                                 z3="2.0164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.0969"
                                 y3="1.7487"
                                 z3="0.1107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.3250"
                                 y3="1.6229"
                                 z3="0.7929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6414"
                                 y3="-0.7522"
                                 z3="-0.0662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.1588"
                                 y3="-1.3974"
                                 z3="0.8878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1004"
                                 y3="0.9637"
                                 z3="1.0931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.0213"
                                 y3="-0.2921"
                                 z3="0.8675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.1787"
                                 y3="2.9790"
                                 z3="-0.5416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.2170"
                                 y3="2.7279"
                                 z3="0.7853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.1634"
                                 y3="-1.5159"
                                 z3="-1.1301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.4154"
                                 y3="-2.7756"
                                 z3="0.7665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.4342"
                                 y3="0.4401"
                                 z3="0.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.7172"
                                 y3="4.0463"
                                 z3="-0.5372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.9212"
                                 y3="3.9204"
                                 z3="0.1302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.8967"
                                 y3="-2.8801"
                                 z3="-1.2451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-0.1081"
                                 y3="-3.5116"
                                 z3="-0.2934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.0771"
                                 y3="-0.3534"
                                 z3="-0.5187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.0286"
                                 y3="-0.8460"
                                 z3="1.6468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.2985"
                                 y3="1.2677"
                                 z3="-0.0584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.7949"
                                 y3="-0.8688"
                                 z3="0.9502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.1595"
                                 y3="-0.9800"
                                 z3="-1.1367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.1107"
                                 y3="-1.4725"
                                 z3="1.0290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.1763"
                                 y3="-1.5393"
                                 z3="-0.3628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-5.0353"
                                 y3="-1.3560"
                                 z3="0.5379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.5388"
                                 y3="0.7808"
                                 z3="-0.4709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.9073"
                                 y3="-0.5311"
                                 z3="-0.1728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.4867"
                                 y3="0.9520"
                                 z3="-0.9409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.2246"
                                 y3="0.8143"
                                 z3="2.4878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.0232"
                                 y3="-0.1486"
                                 z3="2.6237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.2756"
                                 y3="-1.3416"
                                 z3="2.7046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.2067"
                                 y3="2.0387"
                                 z3="1.2951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.8481"
                                 y3="0.5280"
                                 z3="2.0647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.1288"
                                 y3="3.1037"
                                 z3="-1.0614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.1691"
                                 y3="2.6426"
                                 z3="1.3091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.0425"
                                 y3="-3.2724"
                                 z3="1.5043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.3055"
                                 y3="-3.4582"
                                 z3="-2.0702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.2883"
                                 y3="0.0639"
                                 z3="-1.1373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.9874"
                                 y3="-0.8011"
                                 z3="2.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.0153"
                                 y3="2.2901"
                                 z3="-0.2961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-3.1215"
                                 y3="-1.5101"
                                 z3="1.5132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.8994"
                                 y3="-1.9066"
                                 z3="1.6374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.2312"
                                 y3="-1.6445"
                                 z3="-2.7271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.4842"
                                 y3="5.1013"
                                 z3="-1.5905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.5971"
                                 y3="4.6724"
                                 z3="0.6687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.7185"
                                 y3="-5.1118"
                                 z3="0.3487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.8723"
                                 y3="-0.9172"
                                 z3="-0.4916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.4259"
                                 y3="-0.6011"
                                 z3="-2.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.1203"
                                 y3="-2.1059"
                                 z3="-1.9196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.6717"
                                 y3="-3.0629"
                                 z3="1.3198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.1989"
                                 y3="1.0866"
                                 z3="-1.3695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a53" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a54" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a55" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a60" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 24 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2947999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,29,30,16,21,11,27,36,25,19,18,22,17,15,35,34,26,10,13,12,9,33,31,24,23,20,14,8,7,4,6,5,3,2,1/E:(3,4)(16,17)(29,30)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:60OOOOOOOOCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s9;s10s12;s9;s11s14;s9;s10;s12;s13;s1s14;s15;s16;s2s18;s3s19s23;s20;s4s21s25;s17;s17;s22;s22;s5s27;s28;s6s31s32;s7s30;s8s29;s34s35;s9;s10;s11;s11;s16;s16;s18;s19;s21;s25;s27;s28;s29;s30;s32;s1;s2;s3;s4;s36;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1487679 0.0806452 0.0594416</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="123">-18.78906 -18.78839 -18.78579 -9.96906 -9.96902 -9.96318 -9.96279 -9.96238 -9.96162 -9.96092 -9.95987 -9.91616 -9.91420 -9.90977 -9.90943 -9.90814 -9.90671 -9.90497 -9.90471 -9.90256 -9.90141 -9.90134 -9.90082 -9.89947 -9.89936 -9.89796 -9.89628 -9.89491 -9.89422 -9.88894 -9.88588 -1.00889 -0.99869 -0.99739 -0.99523 -0.99258 -0.99076 -0.98180 -0.98024 -0.80589 -0.78913 -0.78421 -0.78161 -0.74010 -0.73859 -0.70010 -0.69480 -0.68226 -0.68111 -0.67641 -0.67353 -0.65589 -0.64411 -0.60386 -0.60118 -0.59231 -0.57899 -0.57392 -0.57020 -0.56252 -0.55658 -0.53886 -0.53027 -0.51493 -0.50995 -0.49920 -0.49681 -0.48649 -0.47807 -0.46606 -0.46355 -0.45707 -0.45170 -0.44242 -0.43882 -0.43570 -0.42630 -0.41465 -0.40399 -0.40156 -0.39298 -0.39082 -0.38728 -0.38511 -0.38471 -0.37535 -0.37133 -0.37075 -0.36420 -0.35789 -0.35546 -0.35301 -0.34935 -0.34538 -0.34193 -0.34000 -0.33993 -0.33441 -0.32545 -0.32305 -0.31865 -0.31661 -0.31388 -0.31094 -0.30630 -0.30599 -0.30193 -0.30035 -0.29040 -0.28462 -0.28022 -0.27836 -0.27037 -0.26534 -0.25769 -0.21645 -0.21041 -0.20579 -0.20278 -0.19331 -0.18563 -0.18238 -0.17863</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.04006 -0.03758 -0.02914 -0.02629 -0.01853 -0.01706 -0.01147 -0.00617 0.01943 0.02987 0.03156 0.03444 0.03802 0.03968 0.04446 0.06717 0.07755 0.08215 0.08462 0.08834 0.10156 0.10541 0.10813 0.11204 0.11560 0.11819 0.12122 0.12856 0.13142 0.14253 0.14424 0.15216 0.15738 0.16039 0.16275 0.17006 0.17538 0.17673 0.18168 0.18565 0.18973 0.19344 0.20012 0.20400 0.20566 0.20862 0.21408 0.21927 0.22258 0.22638 0.22870 0.23218 0.23489 0.24510 0.24640 0.24831 0.25369 0.26099 0.26339 0.26745 0.27333 0.27882 0.28230 0.28691 0.29171 0.29400 0.29760 0.30344 0.31025 0.31349 0.31944 0.32275 0.32680 0.32949 0.33400 0.33461 0.33752 0.34183 0.34806 0.35215 0.35399 0.35580 0.35852 0.36732 0.37005 0.37075 0.37499 0.37711 0.37854 0.38083 0.38796 0.38951 0.39180 0.39555 0.39844 0.40174 0.40760 0.41070 0.41257 0.41319 0.41919 0.42567 0.42724 0.43169 0.43513 0.43589 0.43984 0.44384 0.44623 0.44822 0.45533 0.45990 0.46409 0.47128 0.47669 0.47990 0.48287 0.49111 0.49731 0.50073 0.50950 0.51398 0.52084 0.53262 0.53492 0.53856 0.54917 0.55213 0.56001 0.56554 0.57258 0.57946 0.58658 0.59494 0.60131 0.60394 0.61184 0.61534 0.62132 0.63041 0.63158 0.63290 0.64568 0.65664 0.65887 0.66040 0.66650 0.67261 0.67949 0.68300 0.68769 0.69271 0.69633 0.69904 0.71122 0.71524 0.72062 0.72284 0.72767 0.73487 0.73655 0.74483 0.74853 0.75184 0.75694 0.76855 0.77187 0.77771 0.78499 0.79383 0.79888 0.80656 0.83137 0.84399 0.84830 0.84914 0.86178 0.87397 0.88170 0.88409 0.88849 0.89322 0.90138 0.91742 0.92610 0.92818 0.93663 0.94444 0.94940 0.95815 0.96743 0.96863 0.97223 0.98585 0.98984 0.99639 1.01583 1.02000 1.03222 1.04066 1.04853 1.05751 1.06256 1.07433 1.08391 1.08528 1.09143 1.10044 1.10622 1.10790 1.11881 1.12446 1.13236 1.14048 1.14711 1.16508 1.18186 1.20304 1.22187 1.23729 1.25082 1.25601 1.26686 1.28868 1.32485 1.34297 1.34883 1.38016 1.39825 1.41100 1.44110 1.45817 1.47004 1.49111 1.52519 1.59166 1.70905 1.72962 1.73662 1.74413 1.76045 1.76346 1.77637 1.79128 22.25773 22.34628 22.36608 22.39598 22.53887 22.54258 22.55814 22.57400 22.58753 22.59689 22.62555 22.63657 22.65532 22.68370 22.69159 22.70827 22.71097 22.71700 22.71857 22.72998 22.74058 22.74912 22.76208 22.78878 22.81955 22.82405 22.83795 22.84249 41.51392 41.51612 41.51684 41.52734 41.53572 41.53751 41.54260 41.54451</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string"
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                                 x3="-0.113771"
                                 y3="-3.432206"
                                 z3="-0.375099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.054115"
                                 y3="-0.407607"
                                 z3="-0.484218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.006629"
                                 y3="-0.848618"
                                 z3="1.717085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.484554"
                                 y3="1.198186"
                                 z3="0.046016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-3.701796"
                                 y3="-0.926634"
                                 z3="0.970553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.10311"
                                 y3="-1.138493"
                                 z3="-1.064491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.064808"
                                 y3="-1.581508"
                                 z3="1.131176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.116462"
                                 y3="-1.73273"
                                 z3="-0.266263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.923918"
                                 y3="-1.527267"
                                 z3="0.59492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.704361"
                                 y3="0.580304"
                                 z3="-0.311477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.940137"
                                 y3="-0.786056"
                                 z3="-0.046234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.514029"
                                 y3="1.077059"
                                 z3="-1.020085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.207689"
                                 y3="0.856232"
                                 z3="2.565377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.077571"
                                 y3="0.012139"
                                 z3="2.556326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.148729"
                                 y3="-1.258326"
                                 z3="2.721376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.275705"
                                 y3="2.191754"
                                 z3="1.104006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.794861"
                                 y3="0.74965"
                                 z3="2.018354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.028895"
                                 y3="3.207484"
                                 z3="-1.15835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.205028"
                                 y3="2.667657"
                                 z3="1.371905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.977258"
                                 y3="-3.19737"
                                 z3="1.501907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.218332"
                                 y3="-3.371216"
                                 z3="-2.237732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.283364"
                                 y3="0.055259"
                                 z3="-1.112925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.977484"
                                 y3="-0.7325"
                                 z3="2.80761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.34464"
                                 y3="2.260108"
                                 z3="-0.178287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.923259"
                                 y3="-1.518262"
                                 z3="1.468654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="5.855787"
                                 y3="-2.031881"
                                 z3="1.73817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.230209"
                                 y3="-1.350211"
                                 z3="-2.902756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.283804"
                                 y3="5.371416"
                                 z3="-1.677027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.729183"
                                 y3="4.858011"
                                 z3="0.684175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.698541"
                                 y3="-5.157356"
                                 z3="0.174882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.878276"
                                 y3="-1.283873"
                                 z3="-0.316544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.536971"
                                 y3="-0.953712"
                                 z3="-2.977618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.0235"
                                 y3="-2.439868"
                                 z3="-1.849012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-4.421366"
                                 y3="-3.330146"
                                 z3="1.250366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-7.488326"
                                 y3="0.882719"
                                 z3="-1.131239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a53" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a54" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a55" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a60" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 24 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2947999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,29,30,16,21,11,27,36,25,19,18,22,17,15,35,34,26,10,13,12,9,33,31,24,23,20,14,8,7,4,6,5,3,2,1/E:(3,4)(16,17)(29,30)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:60OOOOOOOOCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s9;s10s12;s9;s11s14;s9;s10;s12;s13;s1s14;s15;s16;s2s18;s3s19s23;s20;s4s21s25;s17;s17;s22;s22;s5s27;s28;s6s31s32;s7s30;s8s29;s34s35;s9;s10;s11;s11;s16;s16;s18;s19;s21;s25;s27;s28;s29;s30;s32;s1;s2;s3;s4;s36;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1422456 0.0800013 0.0582515</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= 382 382 382 382 382 MxSgAt= 60 MxSgA2= 60.</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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= 34980 NPrTT= 181128 LenC2= 28105 LenP2D= 84170.</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= 408 RedAO= T EigKep= 2.33D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 375 376 378 378 378 MxSgAt= 60 MxSgA2= 60.</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">-1680.38989063709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.56121473727</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171324100180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.92264408967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361429352394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.95510191280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032457823138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00411679663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049014883822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00933278816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005215991535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00972980814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397019979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977629051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046482372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00976901119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007279323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00974654032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022470867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00963872541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000107814906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977454383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135818420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977405433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000489506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977463220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977464467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977464628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977464632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977464647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.00977464652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</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">-1681.00977465</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.675531739993e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.170994350868e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.463006554820e+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=      522958 IEndB=      522958 NGot=   939524096 MDV=   939184651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184651 LenY=   939017746</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">-4.66149482e-01 -1.13352574e+00 2.54910293e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009812776 0.030752002 -0.006890731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010803385 0.031981014 -0.008168227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006398693 0.032809078 -0.010308372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004232796 -0.027886768 -0.015759032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021247942 -0.012802601 -0.030368063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025002772 -0.013996122 -0.001886348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022479350 -0.023399771 -0.002086132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006469330 0.026718692 -0.012748685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009768093 0.002747642 -0.011902048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005388657 0.006489734 0.010577801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005773247 -0.004843643 -0.000706150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000372509 -0.000306026 0.000189465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005337766 -0.002046003 0.000972237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005457631 0.016283457 -0.005366425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003222440 -0.010496487 0.002278347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009602822 0.007605465 0.010073301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028483606 0.018306666 0.008478007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003000264 -0.013730042 0.007897745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010786707 -0.013460872 0.000767908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010259435 -0.014013176 0.011082856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003872937 0.009476075 0.011439369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008236503 0.002756253 0.007592086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021148770 -0.012588308 -0.004772099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012954834 -0.016583050 0.013376274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001321500 -0.011553230 -0.006604135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908519 0.016268996 0.004188722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004587708 -0.004456380 -0.003303555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007336245 -0.004523154 0.006621108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001260736 0.015158372 -0.006326249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002510713 -0.004930390 0.005366342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020882883 0.011861179 0.023432935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004841567 -0.003635386 0.007871643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001745978 0.000954438 0.008573375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006513826 0.017781080 -0.004534898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013240705 -0.013286457 0.009698516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011267067 -0.011876643 -0.001222104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006710568 -0.001617327 -0.002390217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003864926 0.000629971 0.005168008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005267201 0.008497243 0.003133183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004972022 -0.002601534 0.000733580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003355250 0.005928377 -0.002979570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005803805 -0.005409742 0.004344705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005464957 -0.000519141 -0.003416356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005470865 -0.001739227 0.002794821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004833200 -0.001885577 0.005164920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002029830 -0.004792821 -0.004794394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006865950 0.005234212 -0.001679061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001226238 0.001627057 0.006316940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269709 0.005270023 -0.000941578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005785549 -0.003776378 0.003762082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006048918 -0.003108102 -0.001113308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006705114 -0.007100004 -0.011061556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012955754 0.002840169 -0.007780140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013716820 -0.000101666 0.006812789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009044483 -0.009270632 0.009122334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006322548 -0.004265219 -0.001156661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008280809 0.004409945 -0.010836969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002735816 -0.001887172 -0.018486146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008380523 -0.010944192 0.007562488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014971172 -0.002953896 -0.005804679</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032809078</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010591148</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">-1681.04671270646</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04661997607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000092730393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04663255251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012576436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04660676232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025790184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04657393715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032825174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04669037822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116441073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04677959157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089213352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04677912485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000466726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04677966055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000535705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04677966307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04677966377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04677966386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04677966393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</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">-1681.04677966</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.673093606646e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.161649637922e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.417990552115e+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=      522958 IEndB=      522958 NGot=   939524096 MDV=   939184651</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939184651 LenY=   939017746</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="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string" dictRef="x:label" size="408">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="408">-18.805970 -18.799483 -18.798155 -18.791796 -18.791658 -18.791297 -18.791117 -18.785432 -9.976325 -9.974451 -9.969259 -9.968900 -9.968045 -9.967684 -9.967213 -9.964103 -9.922437 -9.922246 -9.916702 -9.916596 -9.915775 -9.915064 -9.913243 -9.911344 -9.910387 -9.908153 -9.908092 -9.907120 -9.906872 -9.906261 -9.905388 -9.904012 -9.903040 -9.902783 -9.898199 -9.893953 -0.986211 -0.978140 -0.977640 -0.975645 -0.969704 -0.967841 -0.962155 -0.958014 -0.800643 -0.782476 -0.778080 -0.775174 -0.735820 -0.732679 -0.696985 -0.691415 -0.679092 -0.678651 -0.673193 -0.669688 -0.653103 -0.639930 -0.599366 -0.596266 -0.583221 -0.572071 -0.567969 -0.562206 -0.555254 -0.548824 -0.531822 -0.522310 -0.505716 -0.500923 -0.493186 -0.490998 -0.481720 -0.472920 -0.460442 -0.455568 -0.449401 -0.444217 -0.434499 -0.431987 -0.428574 -0.423294 -0.412029 -0.401268 -0.395779 -0.389774 -0.384961 -0.382868 -0.377159 -0.374576 -0.369651 -0.368277 -0.365207 -0.360550 -0.355743 -0.351515 -0.347842 -0.344670 -0.343068 -0.337985 -0.336217 -0.330064 -0.327786 -0.325413 -0.319645 -0.316985 -0.312504 -0.311089 -0.307760 -0.307068 -0.305791 -0.302829 -0.298975 -0.293658 -0.284553 -0.283003 -0.280272 -0.269483 -0.264829 -0.255821 -0.217396 -0.212648 -0.208597 -0.204400 -0.195926 -0.187290 -0.184577 -0.181092 -0.044531 -0.041183 -0.034082 -0.032744 -0.027290 -0.025041 -0.018969 -0.015474 0.013835 0.022131 0.025238 0.028213 0.032974 0.033774 0.040927 0.065759 0.073854 0.074372 0.078928 0.079710 0.090940 0.095078 0.098910 0.102202 0.107847 0.109300 0.115144 0.123793 0.127089 0.135321 0.135626 0.144124 0.144383 0.153020 0.156365 0.158701 0.160461 0.165621 0.168249 0.172675 0.178374 0.180517 0.181972 0.189172 0.190749 0.193576 0.197829 0.205223 0.208356 0.209196 0.214989 0.219053 0.223408 0.233225 0.234103 0.240861 0.244201 0.251920 0.255059 0.257501 0.264608 0.271028 0.275449 0.279868 0.285334 0.290517 0.293352 0.295470 0.301364 0.305560 0.310489 0.314970 0.320923 0.322146 0.324435 0.328577 0.331674 0.334647 0.339568 0.346746 0.348233 0.351640 0.353719 0.357706 0.363410 0.365218 0.367534 0.369494 0.369517 0.371901 0.380727 0.383754 0.385910 0.388305 0.392566 0.395008 0.401094 0.401775 0.404057 0.405530 0.410791 0.417675 0.418218 0.418907 0.424064 0.426311 0.431129 0.432767 0.436133 0.444453 0.445213 0.450145 0.453869 0.463944 0.467825 0.474125 0.474925 0.479623 0.493226 0.494549 0.504841 0.507918 0.519636 0.525623 0.530017 0.534582 0.544132 0.547580 0.551547 0.560797 0.564271 0.570985 0.575644 0.578570 0.582451 0.589549 0.600527 0.602312 0.607341 0.612031 0.617382 0.626623 0.631716 0.637628 0.644571 0.647373 0.651685 0.659919 0.667461 0.671624 0.676023 0.682803 0.685840 0.692611 0.703491 0.707076 0.711566 0.715702 0.720796 0.726499 0.728492 0.738946 0.740140 0.741923 0.749026 0.762787 0.766153 0.769313 0.780514 0.786685 0.793537 0.807149 0.826004 0.830713 0.835890 0.843707 0.858101 0.862642 0.867156 0.871913 0.877029 0.880866 0.895604 0.903955 0.909874 0.920718 0.923774 0.937615 0.946230 0.952071 0.960168 0.966228 0.968671 0.975724 0.985248 0.996922 1.007206 1.011842 1.022727 1.035434 1.039576 1.051176 1.065533 1.066348 1.079199 1.083706 1.095446 1.102552 1.105982 1.116884 1.120108 1.124546 1.129604 1.141333 1.143927 1.163459 1.181181 1.207136 1.219128 1.239943 1.251085 1.252160 1.259430 1.285453 1.320838 1.341900 1.350983 1.368119 1.392512 1.397529 1.442634 1.444784 1.466234 1.474358 1.517555 1.585617 1.694797 1.711678 1.714881 1.744870 1.745972 1.752427 1.757419 1.774327 22.251173 22.337680 22.357959 22.388471 22.525896 22.535807 22.551272 22.570645 22.579394 22.586262 22.608984 22.628736 22.639550 22.672979 22.680414 22.690746 22.697525 22.699134 22.707095 22.715873 22.721086 22.734057 22.742451 22.772420 22.792936 22.796173 22.818166 22.820684 41.505833 41.506135 41.507209 41.524822 41.526197 41.531142 41.532334 41.537711</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">
                  <scalar dataType="xsd:string">Wed Jul  5 19:48:27 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 H H</array>
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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">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">60  H  1S</scalar>
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                        </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="408">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="408">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|59  H  1S|2S|60  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="408">1.13229 0.85945 0.94627 0.89997 1.21009 1.16653 1.08145 0.42924 0.41005 0.31356 1.13232 0.85941 0.95145 0.89920 1.12780 1.11740 1.20480 0.31770 0.37271 0.42028 1.13232 0.85941 0.95141 0.89894 1.04294 1.15149 1.25577 0.25675 0.39796 0.45660 1.13230 0.85944 0.94825 0.89920 1.22663 1.03163 1.19657 0.43944 0.29677 0.40806 1.13225 0.85954 0.93939 0.90199 1.18757 1.28045 0.99813 0.42214 0.50461 0.26645 1.13230 0.85945 0.94769 0.89983 1.16451 1.24137 1.05096 0.41443 0.47431 0.24870 1.13231 0.85945 0.94806 0.90029 1.16569 1.01981 1.26866 0.38790 0.27942 0.48420 1.13231 0.85944 0.94848 0.90053 1.02621 1.17169 1.25545 0.24794 0.42092 0.48219 1.17426 0.81379 0.70853 0.82139 0.86039 0.86086 0.91851 0.07480 0.06551 0.15960 1.17429 0.81388 0.71362 0.72875 0.86683 0.86563 0.90039 0.11403 0.08670 0.15402 1.17424 0.81401 0.71661 0.74143 0.88957 0.90476 0.88657 0.18753 0.21326 0.17266 1.17437 0.81377 0.74480 0.47617 0.87880 0.87996 0.82390 -0.21640 -0.07619 0.07438 1.17436 0.81378 0.74490 0.46259 0.88579 0.87878 0.82339 -0.24602 -0.04979 0.07158 1.17428 0.81374 0.74003 0.46662 0.84881 0.89333 0.87569 0.14404 -0.09739 -0.04844 1.17439 0.81373 0.75212 0.42922 0.80585 0.90969 0.86714 0.08090 -0.17383 -0.15132 1.17428 0.81398 0.71955 0.74326 0.85537 0.92253 0.88629 0.11564 0.25045 0.17112 1.17438 0.81388 0.75019 0.41324 0.86814 0.81538 0.90152 -0.05075 0.10119 -0.36252 1.17429 0.81399 0.73993 0.57641 0.89306 0.89735 0.85382 0.23289 0.16841 0.27751 1.17429 0.81399 0.73975 0.57550 0.90659 0.89460 0.84487 0.23035 0.13381 0.26331 1.17445 0.81377 0.76982 0.37593 0.79328 0.91033 0.82370 0.15069 -0.01480 0.02037 1.17427 0.81402 0.73725 0.58559 0.85683 0.91243 0.88484 0.26115 0.22533 0.23993 1.17442 0.81390 0.75846 0.37932 0.88696 0.90186 0.78356 -0.13522 -0.28822 0.08895 1.17438 0.81392 0.76699 0.33603 0.92167 0.80336 0.82576 0.05171 0.04462 0.11795 1.17438 0.81393 0.76702 0.33557 0.83882 0.83986 0.87359 0.02882 0.05638 0.12562 1.17423 0.81410 0.73476 0.57864 0.86416 0.90144 0.90153 0.26934 0.13277 0.22738 1.17446 0.81397 0.77485 0.31515 0.84571 0.75802 0.92326 0.10803 -0.01490 -0.03646 1.17429 0.81394 0.74182 0.56837 0.88127 0.83776 0.92579 0.15030 0.19703 0.19113 1.17435 0.81406 0.74466 0.57166 0.87268 0.82029 0.92931 0.13945 0.22170 0.22126 1.17428 0.81405 0.74135 0.57459 0.88420 0.92778 0.83663 0.16543 0.24678 0.24618 1.17426 0.81402 0.73689 0.57839 0.89170 0.90960 0.85242 0.15707 0.20839 0.28355 1.17437 0.81395 0.76393 0.32737 0.92894 0.88339 0.73975 0.04718 0.16074 -0.00734 1.17434 0.81411 0.74755 0.53722 0.89765 0.83123 0.90145 0.16666 0.20729 0.04780 1.17439 0.81399 0.76882 0.33978 0.80334 0.81631 0.93205 0.08269 0.15559 -0.00403 1.17448 0.81397 0.77555 0.31134 0.93641 0.75833 0.82792 -0.06795 -0.01347 0.12915 1.17448 0.81400 0.77682 0.30630 0.84468 0.88587 0.79151 -0.02080 -0.08153 0.15575 1.17423 0.81414 0.73561 0.57806 0.91044 0.89566 0.85879 0.21132 0.11666 0.26926 0.51343 0.18666 0.51532 0.25366 0.51474 0.25967 0.51590 0.25858 0.51435 0.25269 0.51677 0.26116 0.51455 0.25197 0.51392 0.24606 0.51364 0.24901 0.50848 0.24541 0.51090 0.23853 0.51674 0.24969 0.51206 0.23630 0.51256 0.24417 0.51157 0.23986 0.48262 0.15400 0.48532 0.15982 0.48522 0.15958 0.48378 0.15726 0.50857 0.24643 0.47797 0.14598 0.47278 0.14398 0.48389 0.15847 0.48503 0.16012</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="60">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="60">-0.448900 -0.403063 -0.403595 -0.438301 -0.492522 -0.433551 -0.445794 -0.445161 -0.457645 -0.418129 -0.700632 0.426449 0.440650 0.189297 0.492115 -0.652480 0.575348 -0.627671 -0.577068 0.182467 -0.691640 0.636011 0.143603 0.146016 -0.598343 0.337881 -0.481696 -0.509421 -0.611284 -0.606277 0.167713 -0.325305 0.117065 0.354271 0.352906 -0.564166 0.299905 0.231026 0.225588 0.225518 0.232962 0.222067 0.233484 0.240025 0.237356 0.246118 0.250571 0.233561 0.251641 0.243269 0.248579 0.363386 0.354861 0.355206 0.358956 0.244995 0.376050 0.383240 0.357638 0.354847</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">-4.70179879e-01 -1.02359306e+00 7.34775285e-02</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">-1.1951 -2.6017 0.1868</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8691</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-216.7840 -222.8885 -187.5332</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6241 15.0230 -2.2478</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7154 -13.8199 21.5354 1.6241 15.0230 -2.2478</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-167.4579 -123.9828 -49.6904 -21.9384 65.4184 -48.4270 29.4580 -21.6430 40.0027 22.8763</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13888.2776 -8029.9533 -1527.5080 458.7785 539.0727 -449.9100 -212.4950 21.3011 16.6704 -3862.2344 -2467.6821 -1391.0070 164.4219 169.4487 -12.0566</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">-1681.0467797</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.447E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.511E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.7362218,-10.2747847,16.0110065,1.2074579,11.1692412,-1.6711983</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C28H24O8)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4701799 -1.0235931 0.0734775</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.83670472"
                        y3="-0.7185595"
                        z3="-2.25215053">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004252 0.000004386 -0.000018825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020534 0.000040179 -0.000015039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011177 0.000046532 -0.000026551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000014504 -0.000015463 0.000003649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023799 0.000012254 0.000010323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000067156 -0.000050317 -0.000002929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006303 0.000000780 0.000007655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001720 0.000003579 -0.000007007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000083828 0.000073611 0.000060563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000047540 0.000018671 0.000029412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024436 0.000017630 0.000012204</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000000436 0.000003618 -0.000056755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000056410 -0.000011567 -0.000002224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003435 -0.000000703 -0.000018293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006251 -0.000048673 -0.000002251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000101001 0.000003473 -0.000008439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000020688 0.000032061 -0.000081306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002806 -0.000040609 0.000014583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000037771 -0.000015697 -0.000003178</array>
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               <formula convention="iupac:inchi"
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
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               <parameter dictRef="cc:title">
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
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               <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>
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            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C28H24O8)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.83671"
                        y3="-0.71856"
                        z3="-2.25215"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.5917"
                        y3="5.38253"
                        z3="-1.21523"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.91655"
                        y3="5.0900"
                        z3="0.16877"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.10986"
                        y3="-4.81071"
                        z3="-0.54047"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.27032"
                        y3="-1.35544"
                        z3="-2.45354"/>
                  <atom elementType="O"
                        id="a6"
                        x3="6.15736"
                        y3="-2.45209"
                        z3="-0.86452"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.2018"
                        y3="-2.88636"
                        z3="0.83476"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-6.66361"
                        y3="1.39509"
                        z3="-0.94166"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02256"
                        y3="0.83613"
                        z3="-0.06105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.81816"
                        y3="0.46996"
                        z3="1.60015"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.70261"
                        y3="-0.54431"
                        z3="2.00511"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.12929"
                        y3="1.84969"
                        z3="0.08296"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.34388"
                        y3="1.70293"
                        z3="0.81165"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.64041"
                        y3="-0.63735"
                        z3="-0.15765"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.11499"
                        y3="-1.3134"
                        z3="0.83704"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.14413"
                        y3="1.09671"
                        z3="1.02982"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.99027"
                        y3="-0.2591"
                        z3="0.92492"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.09889"
                        y3="3.08931"
                        z3="-0.58404"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.2602"
                        y3="2.79321"
                        z3="0.82409"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.10961"
                        y3="-1.40471"
                        z3="-1.2602"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.37267"
                        y3="-2.7018"
                        z3="0.73177"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.47355"
                        y3="0.44433"
                        z3="0.68432"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.80801"
                        y3="4.16238"
                        z3="-0.55886"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.02318"
                        y3="4.00927"
                        z3="0.16304"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.85784"
                        y3="-2.78813"
                        z3="-1.38294"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-0.11377"
                        y3="-3.43221"
                        z3="-0.3751"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.05411"
                        y3="-0.40761"
                        z3="-0.48422"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.00663"
                        y3="-0.84862"
                        z3="1.71709"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.48455"
                        y3="1.19819"
                        z3="0.04602"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-3.7018"
                        y3="-0.92663"
                        z3="0.97055"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.10311"
                        y3="-1.13849"
                        z3="-1.06449"/>
                  <atom elementType="C"
                        id="a32"
                        x3="5.06481"
                        y3="-1.58151"
                        z3="1.13118"/>
                  <atom elementType="C"
                        id="a33"
                        x3="5.11646"
                        y3="-1.73273"
                        z3="-0.26626"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-4.92392"
                        y3="-1.52727"
                        z3="0.59492"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-5.70436"
                        y3="0.5803"
                        z3="-0.31148"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.94014"
                        y3="-0.78606"
                        z3="-0.04623"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.51403"
                        y3="1.07706"
                        z3="-1.02008"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.20769"
                        y3="0.85623"
                        z3="2.56538"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.07757"
                        y3="0.01214"
                        z3="2.55633"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.14873"
                        y3="-1.25833"
                        z3="2.72138"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.27571"
                        y3="2.19175"
                        z3="1.10401"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.79486"
                        y3="0.74965"
                        z3="2.01835"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.0289"
                        y3="3.20748"
                        z3="-1.15835"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.20503"
                        y3="2.66766"
                        z3="1.37191"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.97726"
                        y3="-3.19737"
                        z3="1.50191"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.21833"
                        y3="-3.37122"
                        z3="-2.23773"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.28336"
                        y3="0.05526"
                        z3="-1.11292"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.97748"
                        y3="-0.7325"
                        z3="2.80761"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.34464"
                        y3="2.26011"
                        z3="-0.17829"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.92326"
                        y3="-1.51826"
                        z3="1.46865"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.85579"
                        y3="-2.03188"
                        z3="1.73817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.23021"
                        y3="-1.35021"
                        z3="-2.90276"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.2838"
                        y3="5.37142"
                        z3="-1.67703"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.72918"
                        y3="4.85801"
                        z3="0.68418"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.69854"
                        y3="-5.15736"
                        z3="0.17488"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.87828"
                        y3="-1.28387"
                        z3="-0.31654"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.53697"
                        y3="-0.95371"
                        z3="-2.97762"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.0235"
                        y3="-2.43987"
                        z3="-1.84901"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.42137"
                        y3="-3.33015"
                        z3="1.25037"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.48833"
                        y3="0.88272"
                        z3="-1.13124"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a53" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a55" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a57" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <formula concise="C 28 H 24 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/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,29,30,16,21,11,27,36,25,19,18,22,17,15,35,34,26,10,13,12,9,33,31,24,23,20,14,8,7,4,6,5,3,2,1/E:(3,4)(16,17)(29,30)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:60OOOOOOOOCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s9;s10s12;s9;s11s14;s9;s10;s12;s13;s1s14;s15;s16;s2s18;s3s19s23;s20;s4s21s25;s17;s17;s22;s22;s5s27;s28;s6s31s32;s7s30;s8s29;s34s35;s9;s10;s11;s11;s16;s16;s18;s19;s21;s25;s27;s28;s29;s30;s32;s1;s2;s3;s4;s36;s5;s6;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-28705.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=000129314-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000129314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000105 0.000028 0.015413 0.004241</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">-6.199086e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3844.3653624873</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">960</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">128</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</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">T</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">C28H24O8</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.836078"
                                 y3="-0.695654"
                                 z3="2.220937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.668778"
                                 y3="5.381526"
                                 z3="1.226353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.988561"
                                 y3="5.069629"
                                 z3="-0.161916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.056891"
                                 y3="-4.799557"
                                 z3="0.477589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.262526"
                                 y3="-1.411491"
                                 z3="2.411963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.134147"
                                 y3="-2.520365"
                                 z3="0.813209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.231042"
                                 y3="-2.797903"
                                 z3="-0.878586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="6.63684"
                                 y3="1.48865"
                                 z3="0.93043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.004083"
                                 y3="0.86456"
                                 z3="0.040495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.830355"
                                 y3="0.474515"
                                 z3="-1.625989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.701666"
                                 y3="-0.522519"
                                 z3="-2.03731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.160425"
                                 y3="1.864436"
                                 z3="-0.097182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.372443"
                                 y3="1.707599"
                                 z3="-0.828058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.640612"
                                 y3="-0.614318"
                                 z3="0.12597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.105307"
                                 y3="-1.292614"
                                 z3="-0.874339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.123179"
                                 y3="1.147339"
                                 z3="-1.047392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.993674"
                                 y3="-0.274291"
                                 z3="-0.957196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.05142"
                                 y3="3.101943"
                                 z3="0.579068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.302525"
                                 y3="2.786225"
                                 z3="-0.833391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.118597"
                                 y3="-1.383702"
                                 z3="1.223322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.345406"
                                 y3="-2.684904"
                                 z3="-0.779452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.460488"
                                 y3="0.509384"
                                 z3="-0.705425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.869014"
                                 y3="4.163564"
                                 z3="0.560889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.081533"
                                 y3="4.000319"
                                 z3="-0.163251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.884318"
                                 y3="-2.771072"
                                 z3="1.335714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="0.149341"
                                 y3="-3.417154"
                                 z3="0.322501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.056809"
                                 y3="-0.433908"
                                 z3="0.450757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.001792"
                                 y3="-0.870859"
                                 z3="-1.754597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.461292"
                                 y3="1.271327"
                                 z3="-0.06069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.706372"
                                 y3="-0.856439"
                                 z3="-1.001458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.096921"
                                 y3="-1.182283"
                                 z3="1.024695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-5.051066"
                                 y3="-1.621396"
                                 z3="-1.175047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.101969"
                                 y3="-1.783484"
                                 z3="0.221201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.93571"
                                 y3="-1.444237"
                                 z3="-0.629082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="5.68855"
                                 y3="0.666386"
                                 z3="0.293418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.94189"
                                 y3="-0.694892"
                                 z3="0.018419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.49165"
                                 y3="1.104689"
                                 z3="1.001723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.223946"
                                 y3="0.86286"
                                 z3="-2.58873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.071846"
                                 y3="0.047812"
                                 z3="-2.583713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.138073"
                                 y3="-1.236881"
                                 z3="-2.759186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.240887"
                                 y3="2.24448"
                                 z3="-1.113455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.779174"
                                 y3="0.803116"
                                 z3="-2.038764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.979371"
                                 y3="3.227713"
                                 z3="1.155097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.245223"
                                 y3="2.652692"
                                 z3="-1.382987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.943005"
                                 y3="-3.182463"
                                 z3="-1.553757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.251471"
                                 y3="-3.355774"
                                 z3="2.18656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.292531"
                                 y3="0.034096"
                                 z3="1.083549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.973208"
                                 y3="-0.746404"
                                 z3="-2.844217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.307708"
                                 y3="2.329717"
                                 z3="0.171235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.935834"
                                 y3="-1.454246"
                                 z3="-1.504595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-5.835748"
                                 y3="-2.077324"
                                 z3="-1.786054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="2.237029"
                                 y3="-1.327002"
                                 z3="2.867277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.20641"
                                 y3="5.378155"
                                 z3="1.688874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-3.797743"
                                 y3="4.831122"
                                 z3="-0.679762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.640523"
                                 y3="-5.14841"
                                 z3="-0.240828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.886051"
                                 y3="-1.18272"
                                 z3="0.28596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-3.534784"
                                 y3="-1.004332"
                                 z3="2.939649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-6.00128"
                                 y3="-2.513646"
                                 z3="1.797893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="4.456657"
                                 y3="-3.248508"
                                 z3="-1.298152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="7.467838"
                                 y3="0.985425"
                                 z3="1.117033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a52" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a53" order="S"/>
                           <bond atomRefs2="a3 a24" order="S"/>
                           <bond atomRefs2="a3 a54" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a55" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a5 a57" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a58" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a7 a59" order="S"/>
                           <bond atomRefs2="a8 a35" order="S"/>
                           <bond atomRefs2="a8 a60" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a38" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a11 a40" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a20 a25" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a27 a31" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a29 a35" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a51" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 28 H 24 O 8"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">464.2947999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,29,30,16,21,11,27,36,25,19,18,22,17,15,35,34,26,10,13,12,9,33,31,24,23,20,14,8,7,4,6,5,3,2,1/E:(3,4)(16,17)(29,30)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:60OOOOOOOOCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s9;s10s12;s9;s11s14;s9;s10;s12;s13;s1s14;s15;s16;s2s18;s3s19s23;s20;s4s21s25;s17;s17;s22;s22;s5s27;s28;s6s31s32;s7s30;s8s29;s34s35;s9;s10;s11;s11;s16;s16;s18;s19;s21;s25;s27;s28;s29;s30;s32;s1;s2;s3;s4;s36;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1422456 0.0800013 0.0582515</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= 34980 NPrTT= 181128 LenC2= 28105 LenP2D= 84170.</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= 408 RedAO= T EigKep= 2.33D-04 NBF= 408</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408</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= 376 378 378 378 378 MxSgAt= 60 MxSgA2= 60.</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">-1680.46931503662</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.60643906778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137124031160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.96168668573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.355247617953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1680.99802243177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036335746042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.03998357495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041961143183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04631249615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006328921201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04667763871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000365142553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04672774612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050107416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04674014395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012397827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04667626830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063875650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680298206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126713759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680172568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001256374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680318933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001463646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680321177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680321388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680321407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680321409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1681.04680321419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</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">-1681.04680321</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.673093463386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.161649593205e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.417990302963e+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=      523630 IEndB=      523630 NGot=   939524096 MDV=   939183979</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939183979 LenY=   939017074</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=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 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=1111111111</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= 939523084 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= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</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= 930000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</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= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.58D-14 1.00D-09 XBig12= 7.70D+02 7.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.58D-14 1.00D-09 XBig12= 2.17D+02 1.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.58D-14 1.00D-09 XBig12= 8.27D-01 5.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.58D-14 1.00D-09 XBig12= 9.80D-04 2.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">154 vectors produced by pass 4 Test12= 3.58D-14 1.00D-09 XBig12= 1.63D-07 2.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 5 Test12= 3.58D-14 1.00D-09 XBig12= 1.70D-11 3.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.58D-14 1.00D-09 XBig12= 9.07D-15 6.73D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 929 with 183 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 333.65 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">380.770 16.423 368.240 46.987 15.578 251.939</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">634.345 54.933 725.890 135.322 57.126 555.809</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">PT17763.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jul  5 21:02:48 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-18.80597 -18.79948 -18.79815 -18.79180 -18.79166 -18.79130 -18.79112 -18.78543 -9.97633 -9.97445 -9.96926 -9.96890 -9.96804 -9.96769 -9.96722 -9.96411 -9.92244 -9.92225 -9.91670 -9.91660 -9.91578 -9.91506 -9.91325 -9.91134 -9.91039 -9.90815 -9.90810 -9.90712 -9.90687 -9.90626 -9.90539 -9.90402 -9.90304 -9.90278 -9.89820 -9.89395 -0.98621 -0.97814 -0.97764 -0.97564 -0.96970 -0.96784 -0.96215 -0.95802 -0.80064 -0.78248 -0.77808 -0.77517 -0.73582 -0.73268 -0.69699 -0.69141 -0.67909 -0.67865 -0.67320 -0.66969 -0.65310 -0.63993 -0.59937 -0.59627 -0.58322 -0.57207 -0.56797 -0.56220 -0.55525 -0.54882 -0.53182 -0.52231 -0.50572 -0.50092 -0.49319 -0.49100 -0.48172 -0.47292 -0.46044 -0.45557 -0.44940 -0.44422 -0.43450 -0.43199 -0.42857 -0.42329 -0.41203 -0.40127 -0.39578 -0.38978 -0.38496 -0.38287 -0.37716 -0.37458 -0.36965 -0.36828 -0.36521 -0.36055 -0.35574 -0.35152 -0.34784 -0.34467 -0.34307 -0.33799 -0.33622 -0.33006 -0.32779 -0.32541 -0.31965 -0.31699 -0.31251 -0.31109 -0.30776 -0.30707 -0.30579 -0.30283 -0.29898 -0.29366 -0.28455 -0.28300 -0.28027 -0.26948 -0.26483 -0.25582 -0.21740 -0.21265 -0.20860 -0.20440 -0.19593 -0.18729 -0.18458 -0.18109</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="280">-0.04453 -0.04118 -0.03408 -0.03275 -0.02729 -0.02504 -0.01897 -0.01548 0.01383 0.02213 0.02524 0.02821 0.03298 0.03377 0.04093 0.06576 0.07385 0.07437 0.07893 0.07971 0.09094 0.09508 0.09891 0.10220 0.10785 0.10930 0.11514 0.12379 0.12708 0.13532 0.13563 0.14412 0.14438 0.15302 0.15636 0.15870 0.16046 0.16562 0.16825 0.17267 0.17837 0.18051 0.18197 0.18917 0.19075 0.19358 0.19783 0.20522 0.20835 0.20919 0.21498 0.21904 0.22341 0.23322 0.23410 0.24085 0.24420 0.25191 0.25506 0.25750 0.26460 0.27103 0.27544 0.27986 0.28533 0.29052 0.29334 0.29547 0.30135 0.30556 0.31049 0.31496 0.32092 0.32214 0.32443 0.32857 0.33167 0.33465 0.33957 0.34674 0.34823 0.35163 0.35372 0.35770 0.36341 0.36522 0.36753 0.36949 0.36951 0.37190 0.38072 0.38375 0.38591 0.38830 0.39256 0.39500 0.40109 0.40177 0.40406 0.40553 0.41079 0.41767 0.41821 0.41891 0.42406 0.42631 0.43113 0.43276 0.43613 0.44445 0.44521 0.45014 0.45386 0.46394 0.46782 0.47412 0.47492 0.47961 0.49323 0.49455 0.50484 0.50792 0.51964 0.52562 0.53001 0.53458 0.54413 0.54758 0.55154 0.56080 0.56427 0.57098 0.57564 0.57857 0.58245 0.58955 0.60052 0.60231 0.60734 0.61203 0.61738 0.62662 0.63171 0.63762 0.64457 0.64737 0.65169 0.65992 0.66746 0.67162 0.67602 0.68281 0.68584 0.69261 0.70349 0.70708 0.71156 0.71570 0.72079 0.72650 0.72849 0.73895 0.74014 0.74192 0.74902 0.76278 0.76615 0.76931 0.78051 0.78668 0.79353 0.80714 0.82600 0.83071 0.83589 0.84371 0.85810 0.86264 0.86715 0.87191 0.87703 0.88086 0.89560 0.90395 0.90987 0.92072 0.92377 0.93761 0.94623 0.95207 0.96016 0.96623 0.96866 0.97572 0.98525 0.99692 1.00720 1.01184 1.02273 1.03543 1.03958 1.05117 1.06553 1.06635 1.07919 1.08370 1.09545 1.10255 1.10598 1.11687 1.12010 1.12454 1.12960 1.14133 1.14392 1.16345 1.18117 1.20713 1.21912 1.23994 1.25108 1.25216 1.25943 1.28545 1.32083 1.34189 1.35098 1.36812 1.39251 1.39753 1.44263 1.44478 1.46623 1.47436 1.51755 1.58562 1.69480 1.71168 1.71488 1.74487 1.74597 1.75243 1.75742 1.77432 22.25117 22.33768 22.35796 22.38847 22.52590 22.53581 22.55127 22.57064 22.57939 22.58626 22.60898 22.62874 22.63955 22.67298 22.68041 22.69075 22.69752 22.69913 22.70709 22.71587 22.72108 22.73406 22.74245 22.77242 22.79293 22.79617 22.81817 22.82068 41.50583 41.50613 41.50721 41.52482 41.52620 41.53114 41.53233 41.53771</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="60">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">-0.448886 -0.403060 -0.403592 -0.438295 -0.492512 -0.433548 -0.445793 -0.445159 -0.457648 -0.418136 -0.700623 0.426431 0.440680 0.189345 0.492077 -0.652527 0.575308 -0.627649 -0.577066 0.182425 -0.691635 0.636051 0.143594 0.145999 -0.598332 0.337873 -0.481678 -0.509430 -0.611294 -0.606286 0.167676 -0.325286 0.117063 0.354258 0.352903 -0.564162 0.299919 0.231029 0.225590 0.225516 0.232967 0.222085 0.233478 0.240012 0.237359 0.246115 0.250585 0.233573 0.251648 0.243276 0.248577 0.363386 0.354861 0.355207 0.358958 0.244996 0.376052 0.383240 0.357638 0.354847</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>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.085500 -0.048199 -0.048385 -0.079338 -0.116460 -0.050308 -0.088155 -0.090312 -0.157728 -0.187107 -0.249517 0.426431 0.440680 0.189345 0.492077 -0.197475 0.575308 -0.394170 -0.337054 0.182425 -0.454276 0.636051 0.143594 0.145999 -0.352217 0.337873 -0.231093 -0.275857 -0.359645 -0.363010 0.167676 -0.076709 0.117063 0.354258 0.352903 -0.319166</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">4.83019374e-01 -1.01698938e+00 -8.05203602e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.80769634e+02 1.64226040e+01 3.68239885e+02 4.69866642e+01 1.55779205e+01 2.51939148e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.7854 -0.0005 -0.0002 0.0004 1.7850 5.4594 13.6290 17.2872 24.3080</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="174">13.5301 17.2665 24.3006 28.0352 30.7861 39.6531 44.0802 62.3800 74.0521 95.8645 111.5004 133.7456 149.3473 182.1054 184.1182 207.2555 215.1093 218.1749 227.3307 233.4504 237.3409 243.8821 265.2956 279.4069 281.6017 287.3742 293.1068 306.5413 314.0823 326.3348 330.7718 337.1390 340.1859 350.5987 352.2017 357.1146 367.0463 369.2791 392.4994 424.0288 427.3311 433.7197 441.1880 459.9544 478.8413 489.1685 493.5860 496.8898 506.0886 511.0305 514.0462 540.7234 541.7369 556.1370 566.6036 584.1374 590.2568 595.2437 609.8240 611.5276 619.0541 630.1349 664.2602 674.5939 690.0072 706.1476 720.7833 728.2919 737.7291 747.2461 761.8711 790.5399 795.3144 815.9383 819.9438 823.6501 829.5733 840.6683 842.8349 844.8911 856.5161 867.0087 868.3227 911.3509 929.5910 933.2670 948.4645 963.2357 968.3778 975.1185 982.7538 995.0852 996.3780 1026.2593 1073.8904 1081.8406 1116.2300 1120.3531 1125.8366 1129.7767 1140.7320 1141.8894 1145.4844 1149.4005 1164.7723 1170.1595 1176.6905 1181.0608 1186.5671 1188.6183 1198.3182 1213.3087 1222.0052 1223.4192 1236.9683 1261.9514 1262.7222 1279.5195 1286.5299 1293.7100 1299.3526 1312.0091 1313.0978 1327.1577 1336.4062 1339.2210 1363.3886 1370.5145 1398.5452 1403.2377 1405.6916 1412.1287 1421.6925 1432.6708 1447.5641 1464.4120 1470.4395 1483.3606 1496.9607 1508.0983 1518.0652 1524.5579 1610.9698 1611.9530 1614.2553 1614.9713 1620.1726 1623.5534 1624.2739 1633.0240 2961.9632 3002.2366 3006.0928 3026.2387 3050.6969 3064.7333 3093.3809 3097.1422 3116.2039 3119.1579 3119.2543 3123.9545 3145.2237 3146.3917 3157.7239 3167.7746 3524.8718 3572.3652 3576.1876 3583.5172 3583.9776 3585.0278 3592.2076 3621.3114</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="174">7.6151 7.0341 7.0669 5.1667 7.3976 5.9195 7.6387 5.7934 6.2743 6.6469 6.8459 6.2557 6.4188 6.4158 6.4870 6.1770 5.9275 5.3518 4.3205 4.0930 5.3927 5.3097 5.5812 4.9677 1.3092 2.5728 3.7178 3.5109 4.0505 1.4831 4.4418 1.6229 1.7427 1.1974 1.1397 1.1165 2.7712 1.1119 5.2674 4.3324 4.0994 4.3707 3.1872 4.5119 3.5005 1.2429 3.8090 3.4244 6.7724 6.1950 5.4949 4.6534 6.3767 5.9828 6.2526 4.0740 5.5290 4.5355 5.2279 3.3993 4.3174 4.3076 6.1353 4.8811 2.1508 3.4528 3.8255 3.5038 3.7726 4.6223 4.6909 3.3856 2.1213 1.4242 1.7856 1.6339 2.0974 1.9368 1.9389 1.9372 1.5461 1.7754 1.7836 3.7352 2.7396 1.3855 3.1212 4.7025 4.0973 3.7883 5.9765 3.7239 3.1107 3.3361 2.4563 2.9449 2.0773 2.0750 1.5259 1.5852 1.3746 1.3141 1.2948 1.3585 1.2941 1.4058 1.3425 1.4225 1.4294 1.2870 1.5822 1.5713 2.1510 1.4314 1.5041 1.6549 1.6093 1.4482 2.7783 1.5217 1.5012 2.0867 1.5553 2.2636 5.4017 1.6040 1.9212 1.9129 3.4841 5.6320 5.8396 4.0623 2.6666 3.9134 2.7929 2.6637 1.2140 1.1427 3.0974 3.2916 3.1699 3.4230 6.8424 6.6889 6.7356 6.7260 6.0436 6.5932 7.1382 6.4288 1.0818 1.0608 1.0597 1.0834 1.1015 1.1009 1.0897 1.0907 1.0914 1.0916 1.0896 1.0912 1.0925 1.0924 1.0923 1.0947 1.0648 1.0658 1.0661 1.0659 1.0660 1.0660 1.0661 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="174">0.0008 0.0012 0.0025 0.0024 0.0041 0.0055 0.0087 0.0133 0.0203 0.0360 0.0501 0.0659 0.0844 0.1254 0.1296 0.1563 0.1616 0.1501 0.1316 0.1314 0.1790 0.1861 0.2314 0.2285 0.0612 0.1252 0.1882 0.1944 0.2354 0.0931 0.2863 0.1087 0.1188 0.0867 0.0833 0.0839 0.2200 0.0893 0.4781 0.4590 0.4411 0.4844 0.3655 0.5624 0.4729 0.1752 0.5467 0.4981 1.0220 0.9532 0.8555 0.8016 1.1026 1.0902 1.1827 0.8190 1.1349 0.9468 1.1455 0.7490 0.9748 1.0077 1.5950 1.3087 0.6033 1.0144 1.1710 1.0950 1.2097 1.5207 1.6042 1.2466 0.7906 0.5587 0.7073 0.6531 0.8504 0.8065 0.8115 0.8148 0.6683 0.7863 0.7924 1.8278 1.3948 0.7110 1.6543 2.5707 2.2638 2.1223 3.4008 2.1725 1.8195 2.0702 1.6690 2.0307 1.5249 1.5345 1.1395 1.1921 1.0539 1.0096 1.0010 1.0575 1.0345 1.1341 1.0952 1.1691 1.1857 1.0713 1.3386 1.3629 1.8925 1.2623 1.3559 1.5528 1.5118 1.3969 2.7094 1.5005 1.4932 2.1163 1.5800 2.3491 5.6841 1.6949 2.1041 2.1169 4.0151 6.5340 6.7985 4.7727 3.1755 4.7326 3.4481 3.3656 1.5465 1.4814 4.0895 4.4107 4.3041 4.6875 10.4625 10.2402 10.3412 10.3356 9.3469 10.2396 11.0958 10.1011 5.5920 5.6333 5.6420 5.8456 6.0397 6.0922 6.1436 6.1642 6.2441 6.2571 6.2465 6.2744 6.3674 6.3715 6.4172 6.4721 7.7950 8.0140 8.0336 8.0650 8.0672 8.0725 8.1055 8.2403</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="174">0.2897 0.1418 0.3867 1.7412 0.1208 0.3784 0.0713 0.0725 0.5164 0.9771 0.3268 0.4569 1.1622 2.7341 0.0174 0.1539 3.3338 0.3133 3.7251 2.8708 1.1819 0.1817 3.4233 6.9040 127.4196 9.5434 69.1897 4.9040 23.6724 55.9370 16.4816 39.8549 6.1202 117.7973 38.0396 301.5442 24.9989 129.6385 23.3445 2.9890 6.7193 2.7742 16.6422 2.9627 26.6399 86.3133 1.8349 10.7318 8.0760 8.1010 4.4197 1.5999 4.6662 6.5473 3.1329 18.5888 16.0086 3.5837 9.1135 26.3011 18.5759 2.4130 9.1816 4.3181 22.1088 6.7623 2.1249 7.8272 9.2231 10.8959 15.6958 6.1492 15.4994 19.5145 1.2165 3.4673 45.1740 5.1499 15.3394 35.6810 22.3639 30.6998 30.3253 27.3954 6.6827 2.2769 7.4781 17.9897 78.3594 36.1580 10.9334 4.6282 93.4585 41.4169 157.8876 45.4190 114.1585 43.8802 227.0744 39.8230 589.7753 62.8249 37.0195 62.9021 3.0722 108.7542 112.4051 51.4385 59.8512 40.9402 63.7973 19.4855 114.0593 12.0247 13.0395 29.1070 24.1101 17.4568 52.7163 41.0199 5.0410 37.8395 19.7747 15.7751 23.7940 32.5394 18.7385 7.3562 20.9323 7.9257 1.8518 21.5232 31.6891 52.5381 55.5729 46.5383 36.7829 13.2599 37.9659 22.1507 95.7031 126.6915 51.0833 108.4743 17.0910 85.6424 44.0979 115.4103 2.2748 152.6945 19.4358 18.2127 50.1999 0.4937 36.4665 12.6687 26.3250 6.3641 11.5076 9.0607 13.5036 2.1987 6.0702 3.5253 2.7679 9.5292 80.4429 34.0881 51.6452 42.6681 22.5301 42.8539 32.4206 37.3586</array>
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                        id="a41"
                        x3="-2.275705"
                        y3="2.191754"
                        z3="1.104006"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.794861"
                        y3="0.74965"
                        z3="2.018354"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.028895"
                        y3="3.207484"
                        z3="-1.15835"/>
                  <atom elementType="H"
                        id="a44"
                        x3="3.205028"
                        y3="2.667657"
                        z3="1.371905"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.977258"
                        y3="-3.19737"
                        z3="1.501907"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.218332"
                        y3="-3.371216"
                        z3="-2.237732"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.283364"
                        y3="0.055259"
                        z3="-1.112925"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.977484"
                        y3="-0.7325"
                        z3="2.80761"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.34464"
                        y3="2.260108"
                        z3="-0.178287"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.923259"
                        y3="-1.518262"
                        z3="1.468654"/>
                  <atom elementType="H"
                        id="a51"
                        x3="5.855787"
                        y3="-2.031881"
                        z3="1.73817"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-2.230209"
                        y3="-1.350211"
                        z3="-2.902756"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.283804"
                        y3="5.371416"
                        z3="-1.677027"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.729183"
                        y3="4.858011"
                        z3="0.684175"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.698541"
                        y3="-5.157356"
                        z3="0.174882"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-6.878276"
                        y3="-1.283873"
                        z3="-0.316544"/>
                  <atom elementType="H"
                        id="a57"
                        x3="3.536971"
                        y3="-0.953712"
                        z3="-2.977618"/>
                  <atom elementType="H"
                        id="a58"
                        x3="6.0235"
                        y3="-2.439868"
                        z3="-1.849012"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-4.421366"
                        y3="-3.330146"
                        z3="1.250366"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-7.488326"
                        y3="0.882719"
                        z3="-1.131239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a52" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a53" order="S"/>
                  <bond atomRefs2="a3 a24" order="S"/>
                  <bond atomRefs2="a3 a54" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a55" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a57" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a58" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a7 a59" order="S"/>
                  <bond atomRefs2="a8 a35" order="S"/>
                  <bond atomRefs2="a8 a60" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a38" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a11 a40" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a20 a25" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a29 a35" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a51" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a56" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">464.2947999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C28H24O8/c29-16-3-13(4-17(30)9-16)5-22-21-12-26(35)25(34)11-20(21)19(14-1-2-23(32)24(33)8-14)7-15-6-18(31)10-27(36)28(15)22/h1-4,6,8-12,19,22,29-36H,5,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,32,29,30,16,21,11,27,36,25,19,18,22,17,15,35,34,26,10,13,12,9,33,31,24,23,20,14,8,7,4,6,5,3,2,1/E:(3,4)(16,17)(29,30)/CRV:1.3,2.3,3.3,4.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,23.3,24.3,25.3,26.3,27.3,28.3/rA:60OOOOOOOOCCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s9;s10s12;s9;s11s14;s9;s10;s12;s13;s1s14;s15;s16;s2s18;s3s19s23;s20;s4s21s25;s17;s17;s22;s22;s5s27;s28;s6s31s32;s7s30;s8s29;s34s35;s9;s10;s11;s11;s16;s16;s18;s19;s21;s25;s27;s28;s29;s30;s32;s1;s2;s3;s4;s36;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
