<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000133325</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-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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                        y3="-1.7965"
                        z3="-0.6522"/>
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                        x3="-3.6127"
                        y3="-0.0441"
                        z3="-0.7577"/>
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                        x3="-3.1357"
                        y3="-1.7392"
                        z3="2.4772"/>
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                        id="a5"
                        x3="-5.6538"
                        y3="-0.7894"
                        z3="2.7237"/>
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                        y3="1.8841"
                        z3="-2.7513"/>
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                        y3="-0.5795"
                        z3="-0.6809"/>
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                        x3="-3.1813"
                        y3="-1.0649"
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                        z3="-0.0105"/>
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                        y3="2.7413"
                        z3="-0.6756"/>
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                        z3="-1.8288"/>
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                        z3="1.4872"/>
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                        z3="-2.6300"/>
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                        y3="-1.4340"
                        z3="3.3864"/>
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                        x3="6.3921"
                        y3="2.8536"
                        z3="1.9607"/>
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                        id="a51"
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                        y3="4.8164"
                        z3="-0.5299"/>
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                        z3="-1.7840"/>
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                        z3="-0.4670"/>
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                        x3="5.5982"
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                        z3="0.7797"/>
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                        id="a56"
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                        y3="-1.9825"
                        z3="-0.6064"/>
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                        id="a57"
                        x3="-8.3836"
                        y3="2.0762"
                        z3="-2.5412"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
               </bondArray>
               <formula concise="C 29 H 22 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.30669999999964</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/C29H22O6/c30-20-12-13-21-23(16-20)34-27(26(32)25(21)31)19-11-14-22-24(15-19)35-29(18-9-5-2-6-10-18)28(33-22)17-7-3-1-4-8-17/h1-16,26-30,32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,30,31,28,29,24,25,22,23,17,33,26,19,14,27,16,15,10,32,20,13,21,12,18,11,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1/rA:57OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s9;s4s9;s1;s2s12;s10s12;s7;s8;s10;s5s11;s13s17;s18;s3s20;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;s6s27;s26s32;s28s29;s30s31;s7;s8;s9;s11;s14;s17;s19;s22;s23;s24;s25;s26;s27;s4;s28;s29;s30;s31;s33;s34;s35;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-19133.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=000133325.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133325</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
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                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">7 12 8 13 9 21 11 49 18 32 57 8 15 36 16 37 10 11 38 14 17 18 39 13 14 19 40 22 23 24 25 19 41 20 42 21 26 27 28 43 29 44 30 45 31 46 33 47 32 48 34 50 34 51 35 52 35 53 33 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4387 1.3684 1.4386 1.3683 1.4364 1.3694 1.4167 0.9725 1.2253 1.3613 0.9726 1.5412 1.5149 1.1002 1.515 1.1001 1.5171 1.5297 1.1002 1.3949 1.3949 1.5131 1.0959 1.3946 1.3953 1.3953 1.0869 1.3942 1.3942 1.394 1.3941 1.3949 1.0866 1.4761 1.0866 1.3968 1.3975 1.3959 1.3949 1.0866 1.395 1.0864 1.3949 1.0868 1.3949 1.0864 1.3951 1.0863 1.3952 1.0874 1.3947 1.086 1.3949 1.0861 1.3947 1.086 1.395 1.0861 1.3948 1.0868 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">7 8 9 11 32 1 1 1 8 8 15 2 2 2 7 7 16 3 3 3 10 10 11 9 9 14 4 4 4 9 9 18 1 1 13 2 2 12 10 10 12 7 7 22 8 8 24 10 10 19 5 5 11 13 13 17 18 18 21 3 3 20 15 15 28 15 15 29 16 16 30 16 16 31 20 20 33 21 21 32 22 22 34 23 23 34 24 24 35 25 25 35 6 6 27 26 26 32 28 28 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">12 13 21 49 57 8 15 36 15 36 36 7 16 37 16 37 37 10 11 38 11 38 38 14 17 17 9 18 39 18 39 39 13 14 14 12 19 19 12 40 40 22 23 23 24 25 25 19 41 41 11 20 20 17 42 42 21 26 26 20 27 27 28 43 43 29 44 44 30 45 45 31 46 46 33 47 47 32 48 48 34 50 50 34 51 51 35 52 52 35 53 53 27 33 33 32 54 54 29 55 55 31 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">112.603 112.6426 113.9254 107.5549 108.9019 109.8022 107.0797 106.7207 113.3036 110.8818 108.7755 109.8097 107.0756 106.724 113.2954 110.8791 108.7803 107.2513 111.2404 108.0579 111.7479 108.4851 109.9261 119.9736 119.959 120.0671 110.205 108.1884 109.3062 108.7024 112.8198 107.4788 122.9427 117.0009 120.0545 122.9514 117.0017 120.045 119.8692 120.7477 119.3832 119.9383 119.9507 120.111 119.9427 119.9512 120.1061 120.0557 120.8576 119.0862 123.2993 121.1086 115.571 119.8792 120.5091 119.6085 119.1805 120.4234 120.3811 123.7693 116.5083 119.709 119.9455 120.9012 119.1509 119.9361 121.6968 118.3594 119.9533 120.9052 119.139 119.9438 121.6895 118.3591 119.6092 121.3582 119.0292 120.019 120.1259 119.8525 119.9985 119.9962 120.0052 120.0018 120.0139 119.9838 119.9948 119.9968 120.0083 119.9976 120.0261 119.9758 119.9125 119.9804 120.107 120.1549 119.2004 120.6431 120.0071 119.999 119.9939 120.0045 120.0016 119.9939</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="162">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="162">12 12 12 7 7 13 13 13 8 8 21 21 21 9 9 49 49 49 57 57 1 1 1 15 15 15 36 36 36 1 1 8 8 36 36 2 2 7 7 37 37 3 3 11 11 38 38 3 3 3 10 10 10 38 38 38 9 9 17 17 9 9 14 14 4 4 9 9 39 39 1 1 14 14 1 1 13 13 2 2 12 12 7 7 23 23 7 7 22 22 8 8 25 25 8 8 24 24 10 10 41 41 5 5 11 11 18 18 26 26 18 18 21 21 3 3 20 20 15 15 43 43 15 15 44 44 16 16 45 45 16 16 46 46 20 20 47 47 21 21 48 48 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 53 6 6 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="162">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="162">7 7 7 12 12 8 8 8 13 13 9 9 9 21 21 11 11 11 32 32 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="162">8 15 36 13 14 7 16 37 12 19 10 11 38 20 27 9 18 39 27 33 2 16 37 2 16 37 2 16 37 22 23 22 23 22 23 24 25 24 25 24 25 14 17 14 17 14 17 4 18 39 4 18 39 4 18 39 12 40 12 40 19 41 19 41 5 20 5 20 5 20 2 19 2 19 10 40 10 40 17 42 17 42 28 43 28 43 29 44 29 44 30 45 30 45 31 46 31 46 13 42 13 42 21 26 21 26 3 27 3 27 33 47 33 47 32 48 32 48 34 50 34 50 34 51 34 51 35 52 35 52 35 53 35 53 32 54 32 54 6 33 6 33 29 55 29 55 28 55 28 55 31 56 31 56 30 56 30 56 26 54 26 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="162">45.738 169.1391 -74.5093 -15.7776 164.7209 45.5951 168.9881 -74.6552 -15.6286 164.8761 -175.6135 -53.1369 67.6147 22.3861 -158.9499 175.2894 -65.9882 50.7609 179.966 0.0674 -62.6562 177.6805 55.0384 177.6751 58.0118 -64.6302 55.0313 -64.632 172.7259 148.8123 -31.2134 -89.974 90.0002 33.8295 -146.1963 148.8125 -31.2146 -89.9723 90.0006 33.8254 -146.2017 63.7998 -116.4201 -58.3608 121.4192 -179.7096 0.0705 177.5337 59.1262 -59.9822 -62.624 178.9685 59.8601 57.8869 -60.5206 -179.629 179.6301 -0.403 -0.1497 179.8172 179.6998 -0.0341 -0.5204 179.7457 26.6877 -154.97 146.3599 -35.2978 -91.2369 87.1053 -1.0867 178.3937 178.4001 -2.1195 -179.0146 1.018 1.4688 -178.4986 -179.0429 0.2989 1.4464 -179.2118 179.9879 -0.5882 0.0137 179.4376 -179.9817 -1.0128 -0.0075 178.9615 179.9903 -0.583 0.0175 179.4442 -179.9869 -1.0089 -0.0141 178.964 -0.1275 -179.4753 179.6111 0.2633 -175.0667 6.3381 6.5516 -172.0436 1.6838 -176.9396 -179.7204 1.6562 177.7875 -1.5306 -0.7908 179.8911 179.8197 0.4058 -1.459 179.127 -0.0137 179.9057 -179.4477 0.4717 0.0014 179.7571 -179.0017 0.754 -0.0171 179.9044 -179.4539 0.4676 0.0103 179.756 -179.0015 0.7441 -0.2729 -179.8186 179.0611 -0.4846 -179.4933 0.4051 -0.0777 179.8207 0.0076 -179.9497 -179.9118 0.1309 -0.0014 179.9559 -179.7573 0.2001 0.0133 -179.9466 -179.9082 0.1319 -0.0099 179.95 -179.7557 0.2042 -179.6363 -0.0972 0.4653 -179.9956</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="162">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">338</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">342</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">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 32385 NPrTT= 168132 LenC2= 23446 LenP2D= 70297.</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= 394 RedAO= T EigKep= 4.05D-04 NBF= 394</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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 21 out of a maximum of 338</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="328">2.80975 2.66692 2.81167 2.66538 2.83631 2.63390 2.73580 1.89289 2.40542 2.63911 1.87028 2.95809 2.86222 2.09594 2.86135 2.09589 2.85938 2.93243 2.09646 2.66880 2.67980 2.91576 2.10418 2.68060 2.65836 2.66281 2.06579 2.67456 2.67815 2.67416 2.67827 2.66113 2.06763 2.76432 2.06752 2.70801 2.68726 2.66037 2.66902 2.07241 2.66874 2.06888 2.66894 2.07221 2.66877 2.06910 2.64402 2.06908 2.66282 2.06370 2.67253 2.07030 2.67311 2.07082 2.67226 2.07028 2.67344 2.07079 2.69664 2.07230 2.07080 2.07079 2.00359 1.99907 2.04163 1.84778 1.94313 1.90168 1.86490 1.89915 1.97437 1.88093 1.94152 1.90047 1.86597 1.89852 1.97490 1.88109 1.94152 1.87349 1.89643 1.88217 1.98889 1.93085 1.88905 2.11030 2.08375 2.08849 1.91193 1.92142 1.93078 1.92042 1.89180 1.88715 2.12595 2.05734 2.09985 2.12797 2.06470 2.09051 2.09357 2.11237 2.07709 2.10030 2.09857 2.08404 2.09953 2.09902 2.08430 2.10039 2.09113 2.09146 2.07229 2.18824 2.02262 2.09330 2.06993 2.11987 2.08791 2.12275 2.07203 2.14102 2.03329 2.10888 2.10105 2.09038 2.09174 2.09814 2.08148 2.10303 2.10120 2.09013 2.09182 2.09783 2.08169 2.10315 2.11462 2.05504 2.11337 2.07567 2.10516 2.10222 2.09615 2.09093 2.09610 2.09827 2.09122 2.09367 2.09588 2.09123 2.09606 2.09817 2.09128 2.09371 2.03152 2.13134 2.12027 2.07445 2.10659 2.10212 2.08870 2.09678 2.09769 2.08896 2.09689 2.09732 0.79753 2.93627 -1.24893 -0.27350 2.87892 0.81237 2.95169 -1.23325 -0.28925 2.85204 -2.98971 -0.83128 1.21258 0.29895 -2.84281 -2.40463 -0.29062 1.79410 3.12506 -0.00565 -1.06949 3.14143 0.98719 -3.14090 1.07002 -1.08422 0.98851 -1.08376 3.04518 2.49109 -0.67580 -1.69950 1.41679 0.42050 -2.74639 2.46907 -0.70056 -1.72199 1.39157 0.39859 -2.77103 0.51793 -2.66250 -1.58281 1.51995 2.56731 -0.61312 3.12142 1.00681 -1.05350 -1.07394 3.09463 1.03433 1.08196 -1.03265 -3.09296 3.11322 -0.04788 0.01057 3.13265 -3.11574 0.00419 -0.01249 3.10744 0.34543 -2.80443 2.45435 -0.69551 -1.76566 1.36767 -0.01147 3.13042 3.11903 -0.02225 3.13767 0.01520 0.00674 -3.11573 -3.12100 0.00700 0.02030 -3.13489 3.10855 -0.02515 -0.00795 3.14153 -3.11158 0.06517 0.00495 -3.10149 3.10528 -0.02797 -0.00852 3.14142 -3.10864 0.06734 0.00517 -3.10204 -0.00302 -3.13062 -3.12294 0.03264 -2.99097 0.18483 0.15952 -2.94786 0.06370 -3.07771 -3.11110 0.03067 3.08122 -0.04140 -0.02646 3.13410 3.12964 0.00588 -0.01212 -3.13588 0.00453 -3.14105 3.13823 -0.00735 0.00147 -3.13326 3.10747 -0.02726 0.00490 -3.14094 3.13814 -0.00770 0.00181 -3.13339 3.10859 -0.02661 0.00395 -3.13014 3.12594 -0.00815 3.14114 -0.01125 -0.01825 3.11254 0.00194 3.13653 -3.13565 -0.00106 -0.00493 -3.13952 3.12979 -0.00480 0.00213 3.13638 -3.13521 -0.00096 -0.00547 -3.13972 3.12972 -0.00453 -3.13759 -0.00348 0.01542 -3.13365</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">0.000026 0.000004 0.006373 0.001350</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">-4.618743e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">7 12 8 13 9 21 11 49 18 32 57 8 15 36 16 37 10 11 38 14 17 18 39 13 14 19 40 22 23 24 25 19 41 20 42 21 26 27 28 43 29 44 30 45 31 46 33 47 32 48 34 50 34 51 35 52 35 53 33 54 55 56</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4868 1.4113 1.4879 1.4105 1.5009 1.3938 1.4478 1.0017 1.2729 1.3966 0.9897 1.5653 1.5146 1.1091 1.5142 1.1091 1.5131 1.5518 1.1094 1.4123 1.4181 1.543 1.1135 1.4185 1.4067 1.4091 1.0932 1.4153 1.4172 1.4151 1.4173 1.4082 1.0941 1.4628 1.0941 1.433 1.422 1.4078 1.4124 1.0967 1.4122 1.0948 1.4123 1.0966 1.4123 1.0949 1.3991 1.0949 1.4091 1.0921 1.4142 1.0956 1.4146 1.0958 1.4141 1.0955 1.4147 1.0958 1.427 1.0966 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">7 8 9 11 32 1 1 1 8 8 15 2 2 2 7 7 16 3 3 3 10 10 11 9 9 14 4 4 4 9 9 18 1 1 13 2 2 12 10 10 12 7 7 22 8 8 24 10 10 19 5 5 11 13 13 17 18 18 21 3 3 20 15 15 28 15 15 29 16 16 30 16 16 31 20 20 33 21 21 32 22 22 34 23 23 34 24 24 35 25 25 35 6 6 27 26 26 32 28 28 29 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">12 13 21 49 57 8 15 36 15 36 36 7 16 37 16 37 37 10 11 38 11 38 38 14 17 17 9 18 39 18 39 39 13 14 14 12 19 19 12 40 40 22 23 23 24 25 25 19 41 41 11 20 20 17 42 42 21 26 26 20 27 27 28 43 43 29 44 44 30 45 45 31 46 46 33 47 47 32 48 48 34 50 50 34 51 51 35 52 52 35 53 53 27 33 33 32 54 54 29 55 55 31 56 56</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">114.802 114.5343 116.9804 105.8751 111.3339 108.9607 106.8522 108.8106 113.123 107.7707 111.2384 108.8868 106.9088 108.7781 113.1562 107.7801 111.2404 107.3387 108.6658 107.8387 113.9536 110.6292 108.2341 120.9137 119.387 119.6624 109.5392 110.0909 110.6238 110.0398 108.3966 108.1207 121.8094 117.8762 120.3116 121.9214 118.2995 119.7791 119.9521 121.0336 119.0052 120.337 120.2407 119.4066 120.295 120.2639 119.422 120.3445 119.8102 119.8337 118.7315 125.3786 115.8879 119.9357 118.5985 121.4611 119.63 121.6235 118.7184 122.6745 116.4965 120.8291 120.3812 119.7702 119.847 120.2145 119.2597 120.4949 120.3894 119.7563 119.8526 120.1966 119.272 120.5017 121.1601 117.7437 121.0871 118.9283 120.6154 120.4484 120.1005 119.8012 120.0979 120.2223 119.8179 119.9587 120.0852 119.8186 120.0958 120.2164 119.822 119.9607 116.3978 122.1168 121.4824 118.8566 120.6993 120.4427 119.6732 120.1366 120.1889 119.6884 120.1429 120.1673</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="161">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="161">12 12 12 7 7 13 13 13 8 8 21 21 21 9 9 49 49 49 57 57 1 1 1 15 15 15 36 36 36 1 1 8 8 36 36 2 2 7 7 37 37 3 3 11 11 38 38 3 3 3 10 10 10 38 38 38 9 9 17 17 9 9 14 14 4 4 9 9 39 39 1 1 14 14 1 1 13 13 2 2 12 12 7 7 23 23 7 7 22 22 8 8 25 25 8 8 24 24 10 10 41 41 5 5 11 11 18 18 26 26 18 18 21 21 3 3 20 20 15 15 43 43 15 15 44 44 16 16 45 45 16 16 46 46 20 20 47 47 21 21 48 48 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 53 6 6 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="161">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="161">7 7 7 12 12 8 8 8 13 13 9 9 9 21 21 11 11 11 32 32 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 18 18 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 33 33 33 33 32 32 32 32 34 34 34 34 34 34 34 34 35 35 35 35 35 35 35 35 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="161">8 15 36 13 14 7 16 37 12 19 10 11 38 20 27 9 18 39 27 33 2 16 37 2 16 37 2 16 37 22 23 22 23 22 23 24 25 24 25 24 25 14 17 14 17 14 17 4 18 39 4 18 39 4 18 39 12 40 12 40 19 41 19 41 5 20 5 20 5 20 2 19 2 19 10 40 10 40 17 42 17 42 28 43 28 43 29 44 29 44 30 45 30 45 31 46 31 46 13 42 13 42 21 26 21 26 3 27 3 27 33 47 33 47 32 48 32 48 34 50 34 50 34 51 34 51 35 52 35 52 35 53 35 53 32 54 32 54 6 33 6 33 29 55 29 55 28 55 28 55 31 56 31 56 30 56 30 56 26 54 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="161">45.6702 168.2135 -71.5851 -15.6355 164.9743 46.5648 169.1393 -70.6422 -16.5843 163.3998 -171.2728 -47.603 69.5048 17.118 -162.8881 -137.8034 -16.6736 102.7659 179.0574 -0.3201 -61.279 179.9926 56.5607 -179.9655 61.3061 -62.1259 56.6342 -62.0942 174.4739 142.72 -38.7329 -97.379 81.168 24.0879 -157.365 141.4696 -40.1305 -98.6635 79.7364 22.8411 -158.7589 29.7573 -152.4614 -90.6126 87.1687 147.1728 -35.0459 178.8239 57.6632 -60.3846 -61.5532 177.2861 59.2383 61.9691 -59.1916 -177.2394 178.3732 -2.7377 0.598 179.4871 -178.5235 0.2314 -0.7141 178.0408 19.8092 -160.6726 140.639 -39.8428 -101.1429 78.3753 -0.674 179.3421 178.7016 -1.2823 179.7962 0.8846 0.3965 -178.5151 -178.8204 0.4013 1.1642 -179.6142 178.1025 -1.4442 -0.4566 179.9967 -178.275 3.7385 0.2855 -177.701 177.9234 -1.5973 -0.49 179.9893 -178.1159 3.855 0.2979 -177.7311 -0.1714 -179.3702 -178.926 1.8751 -171.3704 10.5848 9.1477 -168.8971 3.642 -176.3516 -178.2564 1.75 176.5519 -2.3645 -1.5102 179.5734 179.3127 0.3356 -0.6933 -179.6704 0.2591 -179.9687 179.8054 -0.4224 0.0832 -179.5234 178.0446 -1.5621 0.2811 -179.9621 179.8013 -0.4419 0.1028 -179.531 178.1074 -1.5264 0.2273 -179.3461 179.1074 -0.466 179.9798 -0.6384 -1.0414 178.3404 0.1124 179.7099 -179.6592 -0.0616 -0.2829 -179.8802 179.3232 -0.2742 0.1225 179.7003 -179.6336 -0.0558 -0.3137 -179.8914 179.3195 -0.2582 -179.7774 -0.2029 0.8764</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="161">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.3628" y3="0.6936" z3="0.3801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.3855"
                                 y3="-1.7965"
                                 z3="-0.6522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.6127"
                                 y3="-0.0441"
                                 z3="-0.7577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.1357"
                                 y3="-1.7392"
                                 z3="2.4772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.6538"
                                 y3="-0.7894"
                                 z3="2.7237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-7.4536"
                                 y3="1.8841"
                                 z3="-2.7513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="2.7470" y3="0.3209" z3="0.5026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1520"
                                 y3="-0.5795"
                                 z3="-0.6809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.1813"
                                 y3="-1.0649"
                                 z3="0.1561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6883"
                                 y3="-1.2458"
                                 z3="-0.0436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.5190"
                                 y3="-0.6938"
                                 z3="1.6012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5585"
                                 y3="-0.3673"
                                 z3="0.0637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0543"
                                 y3="-1.5754"
                                 z3="-0.4258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.8149"
                                 y3="-0.1960"
                                 z3="0.2408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.5481"
                                 y3="1.6043"
                                 z3="0.5808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.6145"
                                 y3="-0.9743"
                                 z3="-0.6603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.1900"
                                 y3="-2.4634"
                                 z3="-0.5071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.0159"
                                 y3="-0.5058"
                                 z3="1.7167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.1818"
                                 y3="-2.6299"
                                 z3="-0.6974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.6766"
                                 y3="0.0862"
                                 z3="0.5369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.9322"
                                 y3="0.2977"
                                 z3="-0.6259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.7324"
                                 y3="1.6416"
                                 z3="1.3155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.1002"
                                 y3="2.7459"
                                 z3="-0.0824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.5599"
                                 y3="-0.1757"
                                 z3="-1.3020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.0128"
                                 y3="-2.1353"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.0226"
                                 y3="0.4579"
                                 z3="0.5918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.5287"
                                 y3="0.9154"
                                 z3="-1.7264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.4703"
                                 y3="2.8232"
                                 z3="1.3874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.8383"
                                 y3="3.9274"
                                 z3="-0.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.9066"
                                 y3="-0.5389"
                                 z3="-1.2830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.3594"
                                 y3="-2.4985"
                                 z3="0.0199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.8713"
                                 y3="1.2912"
                                 z3="-1.6731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.6177"
                                 y3="1.0584"
                                 z3="-0.5180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.0233"
                                 y3="3.9659"
                                 z3="0.7244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="7.3063"
                                 y3="-1.7001"
                                 z3="-0.6220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.8466"
                                 y3="-0.2174"
                                 z3="1.4569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.9311"
                                 y3="-0.0888"
                                 z3="-1.6404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.6861"
                                 y3="-2.0033"
                                 z3="-0.1178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.0442"
                                 y3="0.2403"
                                 z3="1.9222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.1914"
                                 y3="0.7584"
                                 z3="0.5997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.8583"
                                 y3="-3.2910"
                                 z3="-0.7287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.5613"
                                 y3="-3.5787"
                                 z3="-1.0669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.0887"
                                 y3="0.7620"
                                 z3="1.8448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.1901"
                                 y3="2.7413"
                                 z3="-0.6756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.2627"
                                 y3="0.7272"
                                 z3="-1.8288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.3003"
                                 y3="-2.7676"
                                 z3="0.5232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.6168"
                                 y3="0.2992"
                                 z3="1.4872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.9515"
                                 y3="1.0962"
                                 z3="-2.6300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.2970"
                                 y3="-1.4340"
                                 z3="3.3864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.3921"
                                 y3="2.8536"
                                 z3="1.9607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.4926"
                                 y3="4.8164"
                                 z3="-0.5299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.6435"
                                 y3="0.0819"
                                 z3="-1.7840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.6717"
                                 y3="-3.4006"
                                 z3="0.5379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.6641"
                                 y3="1.3475"
                                 z3="-0.4670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.5982"
                                 y3="4.8856"
                                 z3="0.7797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.3548"
                                 y3="-1.9825"
                                 z3="-0.6064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-8.3836"
                                 y3="2.0762"
                                 z3="-2.5412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 29 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.30669999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H22O6/c30-20-12-13-21-23(16-20)34-27(26(32)25(21)31)19-11-14-22-24(15-19)35-29(18-9-5-2-6-10-18)28(33-22)17-7-3-1-4-8-17/h1-16,26-30,32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,30,31,28,29,24,25,22,23,17,33,26,19,14,27,16,15,10,32,20,13,21,12,18,11,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1/rA:57OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s9;s4s9;s1;s2s12;s10s12;s7;s8;s10;s5s11;s13s17;s18;s3s20;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;s6s27;s26s32;s28s29;s30s31;s7;s8;s9;s11;s14;s17;s19;s22;s23;s24;s25;s26;s27;s4;s28;s29;s30;s31;s33;s34;s35;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2440749 0.0461658 0.0433798</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="272">-0.08794 -0.04668 -0.04310 -0.04231 -0.04216 -0.03628 -0.03295 -0.02128 0.00296 0.02562 0.03925 0.05261 0.07511 0.07987 0.08729 0.09046 0.09227 0.09793 0.09868 0.10336 0.10610 0.10979 0.11386 0.11488 0.12611 0.13077 0.13261 0.13768 0.13908 0.14128 0.14318 0.14914 0.15367 0.15460 0.15892 0.16094 0.16247 0.16854 0.17301 0.17357 0.18707 0.19200 0.19356 0.19568 0.20149 0.20376 0.20853 0.21144 0.22070 0.22565 0.22841 0.23513 0.23746 0.24060 0.24465 0.24785 0.24932 0.25381 0.25863 0.26772 0.27155 0.27445 0.27596 0.27827 0.28327 0.28771 0.29164 0.29420 0.29940 0.30213 0.30620 0.30854 0.31165 0.31421 0.31935 0.32093 0.32474 0.32513 0.32954 0.33636 0.34416 0.34742 0.34974 0.35443 0.35664 0.35716 0.35997 0.36316 0.36948 0.36993 0.37210 0.37526 0.37941 0.38056 0.38546 0.38808 0.38975 0.39502 0.39665 0.39951 0.40513 0.40600 0.40727 0.41185 0.41335 0.41381 0.41709 0.42423 0.42497 0.42740 0.43618 0.43898 0.44582 0.44939 0.45264 0.45773 0.46106 0.46633 0.47022 0.47754 0.47998 0.48477 0.48910 0.49380 0.49836 0.51048 0.51298 0.51841 0.52742 0.53527 0.54754 0.55241 0.55804 0.56913 0.57387 0.58958 0.59220 0.59860 0.60742 0.61584 0.62722 0.63012 0.63521 0.63763 0.64038 0.64569 0.65228 0.65394 0.65940 0.65947 0.66683 0.67794 0.68075 0.68519 0.68602 0.69720 0.70404 0.70556 0.71433 0.72317 0.74033 0.74158 0.75875 0.76291 0.77646 0.77987 0.79332 0.81753 0.83503 0.84236 0.85478 0.86765 0.87124 0.88125 0.88190 0.89160 0.90364 0.90828 0.91072 0.91666 0.91837 0.92537 0.94052 0.94229 0.95551 0.95745 0.96279 0.97124 0.97993 0.98550 0.99108 0.99891 1.01216 1.02287 1.03311 1.04380 1.04652 1.05072 1.05699 1.06581 1.06855 1.08305 1.09565 1.10659 1.11162 1.11980 1.12881 1.13622 1.13900 1.15805 1.17538 1.19517 1.20283 1.21045 1.21968 1.24501 1.26372 1.28083 1.28958 1.30768 1.31685 1.32783 1.35745 1.37869 1.40992 1.42589 1.43986 1.46126 1.49439 1.51967 1.52995 1.66489 1.71072 1.76847 1.85641 1.86691 1.87857 22.26168 22.32246 22.36526 22.38211 22.48917 22.52136 22.54109 22.54921 22.55607 22.56129 22.56360 22.57100 22.58512 22.60945 22.62616 22.64936 22.65149 22.66739 22.67489 22.68131 22.69190 22.69267 22.70098 22.70456 22.74101 22.79402 22.80038 22.80328 22.81917 41.50278 41.53442 41.54601 41.58276 41.58849 41.60361</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="394">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="394">-18.81118 -18.80662 -18.79946 -18.79927 -18.76379 -18.75645 -9.98506 -9.98254 -9.97859 -9.97270 -9.97247 -9.97130 -9.96238 -9.96139 -9.96090 -9.92171 -9.91744 -9.91720 -9.91525 -9.91432 -9.90867 -9.90863 -9.90630 -9.90607 -9.90598 -9.90575 -9.90573 -9.90548 -9.90540 -9.90514 -9.90381 -9.90355 -9.90171 -9.90114 -9.89902 -1.02388 -1.01293 -1.01013 -0.98752 -0.98170 -0.94860 -0.80749 -0.80224 -0.79064 -0.78825 -0.74864 -0.73044 -0.71307 -0.70738 -0.69384 -0.68569 -0.68442 -0.67977 -0.67266 -0.64871 -0.62200 -0.60710 -0.59455 -0.57443 -0.56507 -0.56062 -0.55631 -0.54500 -0.54053 -0.52655 -0.51435 -0.51128 -0.50479 -0.48889 -0.48515 -0.48145 -0.47224 -0.45785 -0.45106 -0.44820 -0.44154 -0.42660 -0.41944 -0.41511 -0.41297 -0.40514 -0.40311 -0.39857 -0.39381 -0.39271 -0.39015 -0.38814 -0.38489 -0.37957 -0.37913 -0.37611 -0.36503 -0.36142 -0.35943 -0.35696 -0.34854 -0.33966 -0.33888 -0.33279 -0.32760 -0.32079 -0.31916 -0.31307 -0.30846 -0.30692 -0.30414 -0.30053 -0.29604 -0.28736 -0.28320 -0.27501 -0.27140 -0.23777 -0.23706 -0.23167 -0.22982 -0.22600 -0.22007 -0.21298 -0.20913 -0.20303 -0.18934 -0.08794 -0.04668 -0.04310 -0.04231 -0.04216 -0.03628 -0.03295 -0.02128 0.00296 0.02562 0.03925 0.05261 0.07511 0.07987 0.08729 0.09046 0.09227 0.09793 0.09868 0.10336 0.10610 0.10979 0.11386 0.11488 0.12611 0.13077 0.13261 0.13768 0.13908 0.14128 0.14318 0.14914 0.15367 0.15460 0.15892 0.16094 0.16247 0.16854 0.17301 0.17357 0.18707 0.19200 0.19356 0.19568 0.20149 0.20376 0.20853 0.21144 0.22070 0.22565 0.22841 0.23513 0.23746 0.24060 0.24465 0.24785 0.24932 0.25381 0.25863 0.26772 0.27155 0.27445 0.27596 0.27827 0.28327 0.28771 0.29164 0.29420 0.29940 0.30213 0.30620 0.30854 0.31165 0.31421 0.31935 0.32093 0.32474 0.32513 0.32954 0.33636 0.34416 0.34742 0.34974 0.35443 0.35664 0.35716 0.35997 0.36316 0.36948 0.36993 0.37210 0.37526 0.37941 0.38056 0.38546 0.38808 0.38975 0.39502 0.39665 0.39951 0.40513 0.40600 0.40727 0.41185 0.41335 0.41381 0.41709 0.42423 0.42497 0.42740 0.43618 0.43898 0.44582 0.44939 0.45264 0.45773 0.46106 0.46633 0.47022 0.47754 0.47998 0.48477 0.48910 0.49380 0.49836 0.51048 0.51298 0.51841 0.52742 0.53527 0.54754 0.55241 0.55804 0.56913 0.57387 0.58958 0.59220 0.59860 0.60742 0.61584 0.62722 0.63012 0.63521 0.63763 0.64038 0.64569 0.65228 0.65394 0.65940 0.65947 0.66683 0.67794 0.68075 0.68519 0.68602 0.69720 0.70404 0.70556 0.71433 0.72317 0.74033 0.74158 0.75875 0.76291 0.77646 0.77987 0.79332 0.81753 0.83503 0.84236 0.85478 0.86765 0.87124 0.88125 0.88190 0.89160 0.90364 0.90828 0.91072 0.91666 0.91837 0.92537 0.94052 0.94229 0.95551 0.95745 0.96279 0.97124 0.97993 0.98550 0.99108 0.99891 1.01216 1.02287 1.03311 1.04380 1.04652 1.05072 1.05699 1.06581 1.06855 1.08305 1.09565 1.10659 1.11162 1.11980 1.12881 1.13622 1.13900 1.15805 1.17538 1.19517 1.20283 1.21045 1.21968 1.24501 1.26372 1.28083 1.28958 1.30768 1.31685 1.32783 1.35745 1.37869 1.40992 1.42589 1.43986 1.46126 1.49439 1.51967 1.52995 1.66489 1.71072 1.76847 1.85641 1.86691 1.87857 22.26168 22.32246 22.36526 22.38211 22.48917 22.52136 22.54109 22.54921 22.55607 22.56129 22.56360 22.57100 22.58512 22.60945 22.62616 22.64936 22.65149 22.66739 22.67489 22.68131 22.69190 22.69267 22.70098 22.70456 22.74101 22.79402 22.80038 22.80328 22.81917 41.50278 41.53442 41.54601 41.58276 41.58849 41.60361</array>
                     <matrix cols="394"
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                                 y3="-1.713781"
                                 z3="-0.324512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.87018"
                                 y3="-0.278892"
                                 z3="-0.012685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.500058"
                                 y3="1.746771"
                                 z3="0.250627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.727496"
                                 y3="-1.016583"
                                 z3="-0.432534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.147603"
                                 y3="-2.675384"
                                 z3="-0.422054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.306797"
                                 y3="-1.258898"
                                 z3="1.343459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.250369"
                                 y3="-2.832523"
                                 z3="-0.485672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.789557"
                                 y3="-0.135301"
                                 z3="0.540781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.88764"
                                 y3="0.544458"
                                 z3="-0.341278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.573921"
                                 y3="2.053503"
                                 z3="1.120029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.139162"
                                 y3="2.670088"
                                 z3="-0.762159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.720395"
                                 y3="-0.4387"
                                 z3="-1.258805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.113051"
                                 y3="-1.907686"
                                 z3="0.599929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.128936"
                                 y3="0.331778"
                                 z3="0.641314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.304675"
                                 y3="1.675821"
                                 z3="-1.067954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.286977"
                                 y3="3.264025"
                                 z3="0.97505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.849793"
                                 y3="3.882132"
                                 z3="-0.904901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.085091"
                                 y3="-0.737726"
                                 z3="-1.051665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.477298"
                                 y3="-2.209966"
                                 z3="0.804652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.632802"
                                 y3="2.124987"
                                 z3="-0.926938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.561037"
                                 y3="1.451591"
                                 z3="-0.077663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.927565"
                                 y3="4.181815"
                                 z3="-0.039134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="7.467702"
                                 y3="-1.623634"
                                 z3="-0.018006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.859345"
                                 y3="0.014233"
                                 z3="1.403527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.080308"
                                 y3="-0.283997"
                                 z3="-1.653059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.722074"
                                 y3="-1.965658"
                                 z3="-0.784774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.314464"
                                 y3="-0.744843"
                                 z3="2.018433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.283607"
                                 y3="0.718735"
                                 z3="0.157214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.798895"
                                 y3="-3.54794"
                                 z3="-0.529847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.707343"
                                 y3="-3.809027"
                                 z3="-0.671773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.858212"
                                 y3="1.343344"
                                 z3="1.905868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.284255"
                                 y3="2.447819"
                                 z3="-1.408943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.428211"
                                 y3="0.25134"
                                 z3="-2.059392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.340475"
                                 y3="-2.382405"
                                 z3="1.213623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.806305"
                                 y3="-0.20372"
                                 z3="1.314545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.616008"
                                 y3="2.187987"
                                 z3="-1.743251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.306576"
                                 y3="-3.174986"
                                 z3="2.210539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.116953"
                                 y3="3.491602"
                                 z3="1.652983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.560212"
                                 y3="4.594913"
                                 z3="-1.685241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="7.846045"
                                 y3="-0.284584"
                                 z3="-1.696511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.767946"
                                 y3="-2.905744"
                                 z3="1.599782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.592819"
                                 y3="1.81164"
                                 z3="0.013714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.477348"
                                 y3="5.12334"
                                 z3="-0.149129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.525903"
                                 y3="-1.860128"
                                 z3="0.140414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.938947"
                                 y3="3.491876"
                                 z3="-1.527958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 29 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.30669999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H22O6/c30-20-12-13-21-23(16-20)34-27(26(32)25(21)31)19-11-14-22-24(15-19)35-29(18-9-5-2-6-10-18)28(33-22)17-7-3-1-4-8-17/h1-16,26-30,32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,30,31,28,29,24,25,22,23,17,33,26,19,14,27,16,15,10,32,20,13,21,12,18,11,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1/rA:57OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s9;s4s9;s1;s2s12;s10s12;s7;s8;s10;s5s11;s13s17;s18;s3s20;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;s6s27;s26s32;s28s29;s30s31;s7;s8;s9;s11;s14;s17;s19;s22;s23;s24;s25;s26;s27;s4;s28;s29;s30;s31;s33;s34;s35;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246943 0.0472228 0.0411315</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= 365 365 365 365 365 MxSgAt= 57 MxSgA2= 57.</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 32385 NPrTT= 168132 LenC2= 23190 LenP2D= 69341.</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= 394 RedAO= T EigKep= 4.65D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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= 365 365 365 366 366 MxSgAt= 57 MxSgA2= 57.</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">-1567.06739317391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.13010575086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062712576953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.44231885282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.312213101955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.47061157448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028292721665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57126871938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100657144897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57621270338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004943984003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57709934233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000886638953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57729370369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194361353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57730778164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014077952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57706304838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000244733255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57710592361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042875228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57709692353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009000083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57710693493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010011398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57710731855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000383621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57710732247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57710732274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57710732280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.57710732273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</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">-1567.57710732</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">1.562393901081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.045137839214e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.924908397436e+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=      489100 IEndB=      489100 NGot=   402653184 MDV=   402336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402336355 LenY=   402180678</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">4.52261373e-01 9.98141733e-01 -3.00128516e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002267031 0.022154300 0.000499510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013366240 -0.017580418 -0.000029871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005428235 0.013336863 -0.012265755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020675474 -0.023493591 -0.002818256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021710102 -0.015935009 0.054438094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005648434 0.008245027 -0.025199047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017927590 0.013096314 0.007867346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022721148 0.002782905 -0.006207835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032968728 -0.019193959 0.010787521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018225267 0.003219591 0.002137008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012103460 0.001056544 0.000939016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024055522 0.002595759 0.000320758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013101157 -0.017801618 -0.002162320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719334 0.001749256 0.000769479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010775310 -0.016226279 -0.001157732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018976773 0.004566050 -0.000137521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000270499 -0.009194531 -0.002880710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001562611 0.023665357 -0.044991670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004931697 -0.007603910 -0.002099101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009594996 -0.013535547 0.022145657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012795643 0.016101787 -0.019707289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005515964 -0.003954828 0.008148338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007068303 0.006245565 -0.010859210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002075179 0.007004707 -0.007922858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001883127 -0.009727212 0.010587316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013481005 0.006613436 -0.007878631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006702915 0.004190969 -0.015796912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009091250 -0.000873464 0.005676829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736125 0.008166778 -0.004625540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006546841 0.007019988 -0.005052436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003936570 -0.007266022 0.004718380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011653066 -0.005640356 0.008069019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011769644 -0.004585309 0.020699114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006920850 0.011874865 0.000416903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013123711 -0.004022216 0.000482859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005369636 -0.009026830 0.001905261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002082329 0.010327985 -0.001743183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004738913 -0.005563804 0.003062094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006144238 0.013150919 -0.006091526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000529025 0.005316738 0.001670133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004703171 -0.003664893 -0.000355086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005679062 -0.002508946 -0.001709011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000855876 -0.006184988 0.002169582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006227060 -0.003880089 0.000048337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003397862 0.005105664 -0.002257581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007119848 -0.001360824 -0.000694447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001820487 -0.003108684 0.006502694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002375170 0.000004330 -0.003335947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005491454 -0.001082135 0.015711949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005477664 -0.000039252 0.003541673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291884 0.005330408 -0.003023866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004199354 0.003835466 -0.003082049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001714073 -0.005548457 0.002995597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007666238 0.002473545 -0.000604795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003623706 0.005865690 0.000600662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006699912 -0.001834865 -0.000136110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015775025 0.005341230 -0.002084832</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054438094</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011027476</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">-1567.61434447304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61464023505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000295762017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61463866988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001565169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61464432275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005652869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61479715466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152831905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61482247178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025317124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61481302502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009446763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61482332039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010295376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61482376534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000444948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61482376897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61482376922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61482376926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1567.61482377</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.560052762091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.034353346593e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.872544994816e+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=      489100 IEndB=      489100 NGot=   402653184 MDV=   402336355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402336355 LenY=   402180678</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="394">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="394">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="394">-18.819302 -18.812175 -18.795826 -18.795261 -18.770640 -18.761213 -9.999922 -9.998603 -9.994124 -9.979118 -9.974305 -9.974182 -9.967094 -9.961922 -9.961612 -9.935563 -9.932086 -9.930385 -9.922002 -9.921230 -9.921024 -9.914881 -9.910975 -9.910774 -9.910752 -9.910524 -9.910473 -9.910345 -9.910235 -9.910116 -9.908364 -9.908019 -9.904164 -9.903431 -9.901942 -0.999129 -0.992366 -0.989529 -0.968686 -0.955612 -0.928076 -0.802669 -0.795238 -0.780505 -0.778800 -0.742220 -0.727224 -0.713230 -0.699354 -0.696458 -0.678904 -0.678788 -0.673494 -0.666397 -0.641814 -0.613712 -0.600125 -0.596466 -0.571151 -0.559559 -0.555912 -0.550744 -0.539162 -0.536155 -0.525610 -0.509359 -0.507618 -0.493340 -0.485791 -0.475378 -0.472737 -0.464582 -0.453415 -0.444885 -0.437926 -0.434468 -0.420684 -0.414830 -0.414032 -0.410388 -0.406319 -0.400146 -0.396568 -0.391721 -0.389167 -0.385785 -0.381359 -0.380364 -0.377623 -0.376129 -0.372060 -0.370553 -0.364636 -0.356688 -0.354989 -0.339507 -0.334952 -0.332200 -0.328032 -0.325524 -0.320899 -0.320134 -0.312095 -0.306819 -0.305743 -0.303644 -0.302201 -0.289606 -0.288789 -0.284358 -0.273798 -0.266248 -0.234403 -0.231715 -0.229082 -0.228214 -0.226556 -0.225551 -0.222678 -0.214408 -0.206178 -0.185462 -0.104982 -0.055161 -0.049462 -0.046295 -0.042278 -0.041575 -0.034621 -0.025338 -0.012871 0.011725 0.026038 0.040133 0.071719 0.075559 0.081919 0.082626 0.088564 0.091155 0.094085 0.095521 0.098490 0.105474 0.108759 0.110879 0.118855 0.123907 0.128100 0.128966 0.135258 0.137167 0.138999 0.139213 0.145945 0.148234 0.150291 0.153272 0.154490 0.156470 0.159956 0.170909 0.171501 0.176514 0.182555 0.184703 0.190483 0.195050 0.196565 0.199661 0.206991 0.212606 0.217894 0.223889 0.226781 0.234643 0.236342 0.241151 0.244562 0.245827 0.250126 0.257809 0.264728 0.269326 0.271914 0.277366 0.278709 0.280805 0.285337 0.287251 0.294624 0.294753 0.297550 0.299281 0.307242 0.308518 0.310704 0.316587 0.320412 0.326296 0.329575 0.336245 0.336733 0.339210 0.342909 0.345149 0.347799 0.351128 0.354402 0.356120 0.359633 0.362951 0.367710 0.368719 0.370517 0.371496 0.374711 0.380188 0.382682 0.386373 0.391165 0.394818 0.395397 0.396166 0.401064 0.406881 0.407204 0.409105 0.410384 0.412449 0.417996 0.420157 0.424214 0.427551 0.434768 0.435837 0.440371 0.446681 0.447797 0.452348 0.458416 0.464144 0.465675 0.472328 0.474658 0.480374 0.493203 0.495996 0.503371 0.507919 0.513017 0.520648 0.523404 0.536168 0.555657 0.558448 0.566520 0.571445 0.580334 0.589211 0.593182 0.599408 0.604680 0.612008 0.616403 0.617544 0.626624 0.630756 0.633756 0.637141 0.651028 0.659070 0.664933 0.667487 0.668962 0.674596 0.677664 0.682187 0.688466 0.690910 0.710101 0.720569 0.728211 0.730758 0.745050 0.759294 0.764039 0.771241 0.809640 0.816159 0.821398 0.834204 0.839804 0.855960 0.860808 0.866410 0.872359 0.880233 0.898737 0.906695 0.906920 0.909670 0.912730 0.914905 0.936582 0.940316 0.952099 0.958125 0.962387 0.963232 0.976099 0.984761 0.990541 0.995537 0.997460 1.008338 1.026267 1.029276 1.038916 1.042093 1.046159 1.056335 1.068654 1.075644 1.079183 1.093688 1.108125 1.113323 1.130075 1.133094 1.138718 1.157290 1.167524 1.185171 1.192602 1.203420 1.228241 1.247551 1.247787 1.266750 1.277412 1.301097 1.316949 1.320640 1.347996 1.374873 1.405977 1.412470 1.421801 1.439951 1.480790 1.493766 1.513400 1.651668 1.690279 1.779000 1.818411 1.836084 1.854889 22.248895 22.311863 22.352761 22.371471 22.473287 22.511499 22.530422 22.537174 22.547733 22.553073 22.556091 22.558562 22.576259 22.602047 22.610701 22.629407 22.640651 22.659083 22.660466 22.671245 22.674228 22.684001 22.686856 22.687958 22.729276 22.759943 22.774332 22.777517 22.795269 41.489040 41.527259 41.542196 41.566105 41.581898 41.585357</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="394">29.116644 29.115589 29.115717 29.115725 29.117492 29.117811 15.957355 15.954158 15.954962 15.957833 15.957900 15.957189 15.956982 15.954503 15.954490 15.954437 15.951916 15.954454 15.952786 15.953969 15.954019 15.954012 15.955979 15.954368 15.955988 15.954451 15.955994 15.955928 15.955943 15.955900 15.954432 15.954431 15.953989 15.952858 15.954722 2.582148 2.468175 2.357218 2.526943 2.664412 2.660523 1.601332 1.516115 1.508306 1.559309 1.650950 1.672085 1.750387 1.655141 1.722359 1.606933 1.612074 1.704360 1.772843 1.747998 1.724662 1.788022 1.734657 1.552772 1.474672 1.447924 1.460709 1.563344 1.594010 1.890003 1.445204 1.425785 1.557449 1.603629 1.186166 1.086001 1.255733 1.531966 1.544133 1.789081 1.439556 1.470636 1.350173 1.433205 1.374630 1.268809 1.521000 1.454625 1.561078 1.266584 1.334934 1.396399 1.378714 1.348894 1.206694 1.590670 1.982029 1.647009 1.624159 1.320363 1.699067 1.848523 1.340678 1.460953 1.893638 1.618783 1.466498 1.440861 1.445543 1.496581 1.687227 1.906809 1.691933 1.705571 2.180745 1.547704 1.954918 2.176036 1.174926 1.171776 1.725332 1.282178 1.222140 2.049950 2.015954 1.582119 1.879320 1.932531 1.559215 1.571896 1.454922 1.384141 1.373316 1.563125 1.703767 1.868640 1.586378 2.202941 2.266873 2.023649 1.743157 1.580505 1.479068 1.862337 1.702351 1.472741 1.223140 1.574926 1.505152 1.394856 1.319184 1.565220 1.907545 1.147841 1.142605 1.809507 1.279455 1.308901 1.427372 1.476071 1.800466 1.535914 1.628943 1.574875 1.617668 1.822642 1.541480 1.497309 1.939808 1.860098 1.928799 1.652263 1.665036 1.617863 1.630946 1.935646 1.470884 1.124859 1.485395 1.779550 1.305119 1.261634 1.710374 1.561388 1.277666 1.375473 1.450832 1.608704 1.269155 1.335451 1.460981 1.450660 1.552259 1.456398 1.400300 1.442457 1.479269 1.445197 1.524516 1.577226 1.665065 1.953897 1.976871 1.588856 1.423166 1.521517 1.724480 1.672533 1.702501 1.561907 1.727406 1.841038 1.984057 1.546648 1.737327 1.937049 1.774109 1.718519 1.621387 1.840274 1.618060 2.348356 1.817625 1.932215 1.781565 2.006257 1.889825 1.749525 2.086002 2.024778 2.011579 1.883052 1.716215 1.880276 1.679621 1.889670 2.029182 1.990574 1.950312 1.914442 1.923425 2.042084 1.887545 2.342771 1.961497 1.980375 2.108880 1.926533 2.082583 1.879453 1.943956 1.915811 2.035287 1.981915 2.019750 2.279755 2.062169 2.158292 1.939966 1.773835 2.128317 2.118598 2.224028 2.192699 2.331281 2.378301 3.241431 2.251030 2.597539 2.947117 3.030025 3.319248 2.166155 2.097845 2.514729 2.127608 2.114840 2.206074 2.580548 2.282485 2.431919 1.979106 2.115893 2.242921 2.419352 2.362577 2.389799 2.506536 2.561055 2.219707 2.426902 2.463058 2.413340 2.328395 2.407449 2.614038 2.587119 2.915114 2.821624 2.729173 2.749495 2.843653 2.678238 2.775624 2.948743 2.750009 2.911754 2.903017 2.841022 2.821257 2.865932 2.904338 2.939404 2.863343 2.856158 2.771798 2.954920 2.917076 2.892217 2.910349 2.824716 2.941178 3.048586 2.816175 2.896386 2.972243 2.954752 2.964802 2.959342 2.994651 2.954577 2.740482 2.820832 2.896147 2.964448 2.833448 2.785137 2.590508 2.763060 2.672922 2.635700 3.028181 2.822233 2.755235 2.881466 2.988944 2.811650 2.886962 2.881709 2.788114 3.090506 3.176646 3.013963 2.989067 2.967414 2.888960 3.033326 3.023630 5.164831 5.065489 4.925841 5.447129 5.435518 5.405268 57.410606 57.409333 57.404919 57.407263 57.411960 57.416919 57.414671 57.406482 57.404435 57.404994 57.409186 57.405490 57.406931 57.402460 57.402968 57.391454 57.401678 57.381074 57.391344 57.396888 57.392070 57.398038 57.398065 57.396433 57.399854 57.384439 57.381649 57.382736 57.385537 105.846047 105.844831 105.845346 105.840973 105.841787 105.838754</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.560052762091D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT25654.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 22:02:42 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="394">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="394">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  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  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="394">1.13226 0.85933 0.94055 0.92049 1.00266 1.15013 1.30889 0.17166 0.33787 0.44102 1.13227 0.85933 0.94092 0.91965 1.01643 1.12819 1.31671 0.19393 0.29725 0.44905 1.13229 0.85931 0.94406 0.91395 1.06460 1.16636 1.22556 0.23520 0.31440 0.37822 1.13227 0.85951 0.94228 0.90607 1.33659 1.13890 0.99532 0.51211 0.38690 0.20247 1.13246 0.85921 0.97294 0.84929 1.25794 1.01400 1.12486 0.37164 0.34651 0.26305 1.13225 0.85947 0.94899 0.88195 1.06019 1.25138 1.17027 0.24120 0.46361 0.39008 1.17435 0.81385 0.74158 0.63251 0.72684 0.92642 0.93709 0.03345 0.11372 0.14044 1.17435 0.81386 0.74173 0.63052 0.87473 0.77657 0.93916 0.07349 0.07167 0.14424 1.17435 0.81385 0.74045 0.64809 0.92539 0.84346 0.82169 0.14137 0.12296 0.06881 1.17429 0.81389 0.75395 0.36634 0.88925 0.92040 0.81618 -0.18642 -0.32443 0.13684 1.17428 0.81395 0.73678 0.58430 0.91406 0.84797 0.85403 0.08166 0.11562 0.08927 1.17424 0.81387 0.76873 0.22861 0.91873 0.83362 0.86092 -0.11882 0.07824 0.16550 1.17425 0.81391 0.76990 0.23448 0.79394 0.95282 0.86424 -0.03651 0.03498 0.17446 1.17425 0.81389 0.74293 0.59749 0.91486 0.93635 0.81175 0.15160 0.19679 0.23364 1.17431 0.81386 0.75455 0.39874 0.89467 0.89001 0.83757 -0.08607 -0.15921 0.04535 1.17431 0.81386 0.75463 0.39739 0.89613 0.89523 0.83086 -0.15849 -0.10710 0.06528 1.17433 0.81402 0.75044 0.55492 0.93021 0.91912 0.79238 0.17161 0.14658 0.23521 1.17451 0.81365 0.78960 0.28884 0.92622 0.72249 0.86427 0.11019 0.16599 0.10930 1.17429 0.81403 0.74632 0.56569 0.92561 0.92116 0.80424 0.04629 0.17354 0.23388 1.17418 0.81385 0.74533 0.40548 0.92102 0.86275 0.89568 -0.10537 0.21302 -0.07834 1.17435 0.81376 0.77555 0.27793 0.78715 0.83008 0.95857 0.01532 0.10952 -0.02784 1.17434 0.81398 0.75343 0.53784 0.88525 0.93202 0.82221 0.10801 0.16681 0.21986 1.17433 0.81396 0.75091 0.55104 0.90663 0.91011 0.82154 0.20468 0.03892 0.23809 1.17434 0.81398 0.75340 0.53818 0.92838 0.89595 0.81507 0.05337 0.21216 0.22933 1.17433 0.81396 0.75098 0.55048 0.93942 0.88766 0.81127 0.09723 0.15076 0.23254 1.17437 0.81397 0.75524 0.55441 0.91924 0.76775 0.93358 0.11230 0.17738 0.14536 1.17421 0.81407 0.74155 0.55539 0.90515 0.84500 0.92865 0.13369 0.22622 0.21379 1.17437 0.81410 0.75506 0.51256 0.89723 0.91013 0.82025 0.18379 -0.02194 0.19597 1.17438 0.81409 0.75533 0.51104 0.88004 0.92806 0.81813 0.04420 0.12658 0.18198 1.17437 0.81410 0.75514 0.51203 0.93168 0.88504 0.81085 0.07357 0.08841 0.19587 1.17438 0.81409 0.75535 0.51090 0.92265 0.89332 0.81026 -0.02114 0.17657 0.19731 1.17441 0.81397 0.78232 0.25992 0.93744 0.79242 0.82822 -0.10511 0.15075 -0.00917 1.17425 0.81410 0.74120 0.54897 0.92050 0.84515 0.90224 0.17580 0.25867 0.07513 1.17438 0.81412 0.75604 0.52057 0.88498 0.92743 0.81203 0.08978 0.11699 0.14716 1.17438 0.81412 0.75606 0.52050 0.94287 0.87731 0.80421 0.13922 0.05535 0.15935 0.51712 0.20702 0.51711 0.20662 0.51732 0.22497 0.51715 0.23076 0.51548 0.22417 0.51980 0.23820 0.51538 0.22682 0.51996 0.22541 0.51686 0.21680 0.51993 0.22565 0.51684 0.21705 0.51362 0.20620 0.50930 0.20815 0.49059 0.14178 0.52046 0.24540 0.52045 0.24711 0.52044 0.24557 0.52044 0.24716 0.51787 0.25365 0.52045 0.24496 0.52046 0.24496 0.49214 0.14634</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.264869 -0.253740 -0.233946 -0.412406 -0.191904 -0.399388 -0.240250 -0.240319 -0.300413 0.639696 -0.211907 0.276353 0.223537 -0.573560 0.436218 0.437903 -0.488829 0.034965 -0.405059 0.152403 0.285617 -0.413734 -0.410216 -0.414153 -0.408629 -0.353605 -0.537712 -0.241521 -0.233829 -0.241058 -0.233679 0.374824 -0.456015 -0.243482 -0.243388 0.275863 0.276269 0.257712 0.252082 0.260348 0.241997 0.257799 0.254628 0.266343 0.254424 0.266117 0.280175 0.282553 0.367629 0.234138 0.232436 0.233995 0.232404 0.228479 0.234594 0.234581 0.361525</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="394">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</array>
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="394">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="394">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  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  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="394">1.13237 0.85928 0.94446 0.93616 0.99141 1.12146 1.30547 0.20755 0.34334 0.45271 1.13237 0.85927 0.94479 0.93593 0.99366 1.11220 1.31180 0.21396 0.32098 0.45895 1.13235 0.85929 0.94441 0.93191 1.06957 1.06606 1.28588 0.26780 0.27599 0.45001 1.13234 0.85944 0.94396 0.92241 1.16027 1.01378 1.26802 0.39745 0.29345 0.46337 1.13255 0.85915 0.97414 0.87435 1.23661 1.09010 1.03571 0.38236 0.33360 0.32705 1.13231 0.85943 0.95042 0.89745 1.08994 1.13005 1.23428 0.28607 0.37047 0.46454 1.17444 0.81387 0.74130 0.64474 0.70436 0.91526 0.93256 0.04478 0.07877 0.18201 1.17444 0.81387 0.74126 0.64577 0.85874 0.75720 0.93599 0.06136 0.06324 0.18377 1.17448 0.81384 0.74419 0.65122 0.92765 0.71668 0.89676 0.11819 0.06712 0.10504 1.17432 0.81395 0.75148 0.41138 0.87936 0.92359 0.80702 -0.18040 -0.27622 0.20583 1.17437 0.81398 0.73831 0.57322 0.89813 0.78599 0.88993 0.08030 0.08654 0.13015 1.17434 0.81393 0.76684 0.27076 0.90897 0.81107 0.84936 -0.11884 0.02525 0.20356 1.17435 0.81396 0.76723 0.28807 0.76995 0.94689 0.84982 -0.03046 -0.00293 0.20145 1.17429 0.81394 0.74198 0.61433 0.90441 0.94872 0.78924 0.12707 0.21323 0.24356 1.17436 0.81392 0.75394 0.41968 0.86731 0.86647 0.86602 -0.03322 -0.10016 -0.09486 1.17435 0.81391 0.75397 0.41857 0.89173 0.84333 0.86491 -0.16544 0.02720 -0.09443 1.17436 0.81405 0.75005 0.55933 0.92168 0.92382 0.77451 0.12557 0.11585 0.23802 1.17458 0.81372 0.78642 0.34521 0.90460 0.82030 0.75523 0.11727 0.12673 0.13599 1.17433 0.81406 0.74615 0.57729 0.91999 0.92549 0.78804 0.04436 0.15964 0.24720 1.17422 0.81391 0.74350 0.42660 0.90894 0.88459 0.86298 -0.15518 0.05411 0.07614 1.17445 0.81378 0.77461 0.34158 0.77605 0.89224 0.86237 0.03127 -0.01415 0.08417 1.17439 0.81402 0.75275 0.56276 0.85329 0.89646 0.86326 0.13713 0.14617 0.22033 1.17438 0.81400 0.75123 0.56492 0.87530 0.88447 0.85388 0.19974 0.07165 0.20373 1.17439 0.81402 0.75275 0.56309 0.91913 0.83034 0.86345 0.06502 0.21666 0.22439 1.17438 0.81400 0.75124 0.56454 0.93473 0.82721 0.85181 0.10143 0.17737 0.19576 1.17440 0.81399 0.75610 0.56490 0.91393 0.86067 0.82725 0.11713 0.12740 0.18265 1.17424 0.81409 0.74256 0.56656 0.90464 0.88516 0.87231 0.13977 0.18771 0.22373 1.17441 0.81414 0.75538 0.52328 0.86367 0.88131 0.85942 0.19060 0.03036 0.13369 1.17441 0.81413 0.75509 0.52498 0.84993 0.89292 0.86145 0.08213 0.10857 0.16459 1.17441 0.81414 0.75544 0.52309 0.92464 0.82203 0.85778 0.07198 0.15498 0.12723 1.17442 0.81413 0.75511 0.52543 0.91395 0.82880 0.86144 -0.02511 0.20968 0.17087 1.17451 0.81399 0.78169 0.31614 0.94152 0.76876 0.80162 -0.08370 0.05533 0.09327 1.17429 0.81415 0.74091 0.55373 0.91192 0.88113 0.85147 0.15158 0.15867 0.17401 1.17443 0.81416 0.75587 0.53524 0.85352 0.89994 0.84675 0.12357 0.15329 0.08145 1.17443 0.81416 0.75591 0.53529 0.93659 0.81719 0.84634 0.13145 0.14215 0.08429 0.51344 0.22389 0.51348 0.22494 0.51232 0.23919 0.50723 0.24108 0.50876 0.21091 0.51425 0.23938 0.51149 0.23701 0.51529 0.24604 0.51304 0.22768 0.51539 0.24661 0.51312 0.22795 0.50992 0.21451 0.50527 0.20934 0.46769 0.15767 0.51592 0.25637 0.51590 0.25771 0.51590 0.25639 0.51584 0.25726 0.51192 0.25733 0.51577 0.25513 0.51575 0.25497 0.48227 0.15351</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.294194 -0.283920 -0.283275 -0.454493 -0.245617 -0.414959 -0.232095 -0.235639 -0.215145 0.489686 -0.170923 0.294759 0.221686 -0.570781 0.466535 0.471900 -0.397235 0.019938 -0.396547 0.210186 0.263627 -0.420536 -0.393299 -0.423243 -0.392478 -0.338436 -0.510772 -0.226266 -0.228205 -0.225730 -0.228719 0.336868 -0.411872 -0.238212 -0.237807 0.262677 0.261589 0.248492 0.251690 0.280332 0.246377 0.251497 0.238670 0.259282 0.237997 0.258934 0.275572 0.285391 0.374640 0.227716 0.226390 0.227711 0.226899 0.230749 0.229092 0.229290 0.364226</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.24765098e-01 1.34417022e+00 -4.44509370e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3171 3.4165 -1.1298</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6125</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-141.5747 -197.7865 -202.6400</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-16.2723 10.9545 -1.1718</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">39.0924 -17.1195 -21.9729 -16.2723 10.9545 -1.1718</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-235.6303 37.9160 -3.0959 -3.8624 230.8704 -43.2523 43.9471 12.0323 -22.1069 -42.2764</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-21412.4848 -4728.1373 -1221.9350 -1979.0119 934.7222 25.4297 265.8251 266.7928 339.1615 -4770.6972 -4793.0922 -1051.4473 12.6498 229.5008 -24.5729</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">-1567.6148238</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.831E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.799E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">29.0642423,-12.7278957,-16.3363467,-12.0980482,8.1444199,-0.8712338</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C29H22O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1247651 1.3441702 -0.4445094</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="1.32893478"
                        y3="0.70928154"
                        z3="0.10773555">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006037 0.000013177 -0.000032815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000017945 0.000004485 -0.000008801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000010413 0.000002935 0.000016365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000009655 0.000003855 -0.000005155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018550 -0.000016281 0.000007816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002149 -0.000004111 0.000006410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013014 0.000017381 0.000022956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000003176 -0.000012144 -0.000004896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006073 -0.000010808 0.000006017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006552 -0.000021242 -0.000034526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000196 0.000001028 0.000004624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004726 -0.000017006 0.000014913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000020151 0.000013215 0.000002700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004630 0.000003022 0.000019444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003335 -0.000010025 0.000000903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000308 -0.000000546 0.000003796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006509 0.000012310 0.000013817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000020171 0.000015263 -0.000004770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001106 -0.000002130 0.000001705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004394 -0.000002641 -0.000009418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000014654 0.000002976 -0.000006159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001714 0.000004441 -0.000002687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002421 0.000003311 -0.000000128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001446 0.000003242 0.000003035</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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                  <scalar dataType="xsd:string">GINC-KIMIK2066</scalar>
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               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
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               <parameter dictRef="cc:title">
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                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jul-2017</scalar>
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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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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
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            </parameterList>
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                      id="zmat"
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                        id="a10"
                        x3="-1.71504"
                        y3="-1.39617"
                        z3="-0.19272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.78098"
                        y3="-1.48794"
                        z3="1.33286"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.52628"
                        y3="-0.43719"
                        z3="-0.07402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.09178"
                        y3="-1.71378"
                        z3="-0.32451"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.87018"
                        y3="-0.27889"
                        z3="-0.01269"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.50006"
                        y3="1.74677"
                        z3="0.25063"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7275"
                        y3="-1.01658"
                        z3="-0.43253"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.1476"
                        y3="-2.67538"
                        z3="-0.42205"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.3068"
                        y3="-1.2589"
                        z3="1.34346"/>
                  <atom elementType="C"
                        id="a19"
                        x3="0.25037"
                        y3="-2.83252"
                        z3="-0.48567"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.78956"
                        y3="-0.1353"
                        z3="0.54078"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.88764"
                        y3="0.54446"
                        z3="-0.34128"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.57392"
                        y3="2.0535"
                        z3="1.12003"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.13916"
                        y3="2.67009"
                        z3="-0.76216"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.72039"
                        y3="-0.4387"
                        z3="-1.25881"/>
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                        id="a25"
                        x3="5.11305"
                        y3="-1.90769"
                        z3="0.59993"/>
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                        id="a26"
                        x3="-7.12894"
                        y3="0.33178"
                        z3="0.64131"/>
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                        id="a27"
                        x3="-5.30468"
                        y3="1.67582"
                        z3="-1.06795"/>
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                        id="a28"
                        x3="5.28698"
                        y3="3.26403"
                        z3="0.97505"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.84979"
                        y3="3.88213"
                        z3="-0.9049"/>
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                        id="a30"
                        x3="7.08509"
                        y3="-0.73773"
                        z3="-1.05167"/>
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                        id="a31"
                        x3="6.4773"
                        y3="-2.20997"
                        z3="0.80465"/>
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                        id="a32"
                        x3="-6.6328"
                        y3="2.12499"
                        z3="-0.92694"/>
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                        id="a33"
                        x3="-7.56104"
                        y3="1.45159"
                        z3="-0.07766"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.92757"
                        y3="4.18182"
                        z3="-0.03913"/>
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                        x3="7.4677"
                        y3="-1.62363"
                        z3="-0.01801"/>
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                        id="a36"
                        x3="2.85935"
                        y3="0.01423"
                        z3="1.40353"/>
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                        id="a37"
                        x3="3.08031"
                        y3="-0.2840"
                        z3="-1.65306"/>
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                        id="a38"
                        x3="-3.72207"
                        y3="-1.96566"
                        z3="-0.78477"/>
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                        id="a39"
                        x3="-3.31446"
                        y3="-0.74484"
                        z3="2.01843"/>
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                        id="a40"
                        x3="-1.28361"
                        y3="0.71874"
                        z3="0.15721"/>
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                        id="a41"
                        x3="-1.7989"
                        y3="-3.54794"
                        z3="-0.52985"/>
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                        id="a42"
                        x3="0.70734"
                        y3="-3.80903"
                        z3="-0.67177"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.85821"
                        y3="1.34334"
                        z3="1.90587"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.28425"
                        y3="2.44782"
                        z3="-1.40894"/>
                  <atom elementType="H"
                        id="a45"
                        x3="5.42821"
                        y3="0.25134"
                        z3="-2.05939"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.34048"
                        y3="-2.38241"
                        z3="1.21362"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.80631"
                        y3="-0.20372"
                        z3="1.31455"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.61601"
                        y3="2.18799"
                        z3="-1.74325"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-4.30658"
                        y3="-3.17499"
                        z3="2.21054"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.11695"
                        y3="3.4916"
                        z3="1.65298"/>
                  <atom elementType="H"
                        id="a51"
                        x3="3.56021"
                        y3="4.59491"
                        z3="-1.68524"/>
                  <atom elementType="H"
                        id="a52"
                        x3="7.84605"
                        y3="-0.28458"
                        z3="-1.69651"/>
                  <atom elementType="H"
                        id="a53"
                        x3="6.76795"
                        y3="-2.90574"
                        z3="1.59978"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-8.59282"
                        y3="1.81164"
                        z3="0.01371"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.47735"
                        y3="5.12334"
                        z3="-0.14913"/>
                  <atom elementType="H"
                        id="a56"
                        x3="8.5259"
                        y3="-1.86013"
                        z3="0.14041"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-7.93895"
                        y3="3.49188"
                        z3="-1.52796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a49" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a57" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a36" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a39" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a47" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a27 a48" order="S"/>
                  <bond atomRefs2="a28 a34" order="S"/>
                  <bond atomRefs2="a28 a50" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a52" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a53" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a33 a54" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
               </bondArray>
               <formula concise="C 29 H 22 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">444.30669999999964</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/C29H22O6/c30-20-12-13-21-23(16-20)34-27(26(32)25(21)31)19-11-14-22-24(15-19)35-29(18-9-5-2-6-10-18)28(33-22)17-7-3-1-4-8-17/h1-16,26-30,32H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,30,31,28,29,24,25,22,23,17,33,26,19,14,27,16,15,10,32,20,13,21,12,18,11,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1/rA:57OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s9;s4s9;s1;s2s12;s10s12;s7;s8;s10;s5s11;s13s17;s18;s3s20;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;s6s27;s26s32;s28s29;s30s31;s7;s8;s9;s11;s14;s17;s19;s22;s23;s24;s25;s26;s27;s4;s28;s29;s30;s31;s33;s34;s35;s6;/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-20431.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=000133325-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000133325</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000222 0.000060 0.069104 0.022974</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.854278e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3343.3208336374</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">928</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">394</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">122</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">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C29H22O6</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="1.382948"
                                 y3="0.681266"
                                 z3="0.257388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.540189"
                                 y3="-1.793904"
                                 z3="-0.738665">
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                                 id="a32"
                                 x3="-6.550779"
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                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-7.498554"
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.9971"
                                 y3="4.090242"
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                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="7.514011"
                                 y3="-1.631306"
                                 z3="-0.195212">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.884196"
                                 y3="-0.260413"
                                 z3="1.425215">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.165707"
                                 y3="0.029718"
                                 z3="-1.627171">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.659224"
                                 y3="-1.735014"
                                 z3="-1.226749">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.30364"
                                 y3="-1.075954"
                                 z3="1.765525">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.230005"
                                 y3="0.701011"
                                 z3="0.257873">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.747669"
                                 y3="-3.351468"
                                 z3="-1.242635">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.759905"
                                 y3="-3.599705"
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.87759"
                                 y3="0.932814"
                                 z3="2.210669">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.375368"
                                 y3="2.670423"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                           </atom>
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                           </atom>
                           <atom elementType="H"
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                                 x3="-7.778239"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
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                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.664869"
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                           </atom>
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                                 id="a52"
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                                 id="a53"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-8.530583"
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                           </atom>
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                                 id="a55"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="8.567881"
                                 y3="-1.901796"
                                 z3="-0.064799">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-7.839266"
                                 y3="3.795925"
                                 z3="-0.992266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a49" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a57" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a36" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a39" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a26 a33" order="S"/>
                           <bond atomRefs2="a26 a47" order="S"/>
                           <bond atomRefs2="a27 a32" order="S"/>
                           <bond atomRefs2="a27 a48" order="S"/>
                           <bond atomRefs2="a28 a34" order="S"/>
                           <bond atomRefs2="a28 a50" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a51" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a30 a52" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a53" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a33 a54" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                        </bondArray>
                        <formula concise="C 29 H 22 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">444.30669999999964</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C29H22O6/c30-20-12-13-21-23(16-20)34-27(26(32)25(21)31)19-11-14-22-24(15-19)35-29(18-9-5-2-6-10-18)28(33-22)17-7-3-1-4-8-17/h1-16,26-30,32H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,34,30,31,28,29,24,25,22,23,17,33,26,19,14,27,16,15,10,32,20,13,21,12,18,11,9,8,7,6,5,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.1/rA:57OOOOO1OCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3;s9;s4s9;s1;s2s12;s10s12;s7;s8;s10;s5s11;s13s17;s18;s3s20;s15;s15;s16;s16;s20;s21;s22;s23;s24;s25;s6s27;s26s32;s28s29;s30s31;s7;s8;s9;s11;s14;s17;s19;s22;s23;s24;s25;s26;s27;s4;s28;s29;s30;s31;s33;s34;s35;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2246943 0.0472228 0.0411315</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= 32385 NPrTT= 168132 LenC2= 23190 LenP2D= 69341.</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= 394 RedAO= T EigKep= 4.65D-04 NBF= 394</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394</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= 365 366 366 366 366 MxSgAt= 57 MxSgA2= 57.</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">-1567.14189497581</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.29878740196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156892426148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.44275391399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143966512028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1564.11929990502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.323454008974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.18548031424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.066180409227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.58783916569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.402358851450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61002709776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022187932062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61374760963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003720511876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61481642268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001068813051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61483566161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019238930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61484236790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006706292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61483700823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005359679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61487517738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038169156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61487338777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001789612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61487540041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002012640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61487545587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61487545737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61487545787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1567.61487545798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</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">-1567.61487546</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">1.560052575969e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.034353348664e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.872545201572e+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=      489748 IEndB=      489748 NGot=   402653184 MDV=   402335707</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402335707 LenY=   402180030</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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= 402652216 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 580000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 3.32D-14 1.00D-09 XBig12= 8.70D+02 1.16D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 3.32D-14 1.00D-09 XBig12= 2.71D+02 2.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 3.32D-14 1.00D-09 XBig12= 1.23D+00 6.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 3.32D-14 1.00D-09 XBig12= 7.69D-04 2.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 4 Test12= 3.32D-14 1.00D-09 XBig12= 1.77D-07 2.34D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 3.32D-14 1.00D-09 XBig12= 1.75D-11 4.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.32D-14 1.00D-09 XBig12= 6.12D-15 4.62D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 856 with 174 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 346.45 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">480.296 -12.948 357.059 9.766 -36.702 201.987</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">758.877 -10.656 750.853 18.114 -129.605 397.914</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">PT17842S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jul  8 23:17:22 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="122">-18.81930 -18.81218 -18.79584 -18.79526 -18.77065 -18.76121 -9.99991 -9.99860 -9.99412 -9.97912 -9.97430 -9.97418 -9.96709 -9.96193 -9.96162 -9.93555 -9.93208 -9.93037 -9.92199 -9.92122 -9.92103 -9.91488 -9.91098 -9.91078 -9.91075 -9.91053 -9.91048 -9.91034 -9.91024 -9.91012 -9.90836 -9.90803 -9.90416 -9.90343 -9.90194 -0.99912 -0.99237 -0.98953 -0.96869 -0.95561 -0.92807 -0.80266 -0.79524 -0.78051 -0.77880 -0.74222 -0.72722 -0.71323 -0.69935 -0.69645 -0.67890 -0.67878 -0.67349 -0.66640 -0.64181 -0.61371 -0.60012 -0.59647 -0.57115 -0.55956 -0.55591 -0.55074 -0.53916 -0.53615 -0.52561 -0.50936 -0.50762 -0.49334 -0.48579 -0.47539 -0.47274 -0.46459 -0.45342 -0.44489 -0.43792 -0.43447 -0.42068 -0.41483 -0.41403 -0.41039 -0.40632 -0.40014 -0.39657 -0.39172 -0.38916 -0.38578 -0.38136 -0.38036 -0.37762 -0.37612 -0.37206 -0.37055 -0.36463 -0.35669 -0.35499 -0.33951 -0.33495 -0.33220 -0.32803 -0.32552 -0.32090 -0.32013 -0.31209 -0.30682 -0.30574 -0.30364 -0.30220 -0.28960 -0.28879 -0.28436 -0.27380 -0.26625 -0.23440 -0.23172 -0.22908 -0.22821 -0.22656 -0.22555 -0.22268 -0.21441 -0.20618 -0.18546</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="272">-0.10498 -0.05516 -0.04947 -0.04630 -0.04228 -0.04157 -0.03463 -0.02534 -0.01286 0.01173 0.02604 0.04013 0.07172 0.07559 0.08192 0.08263 0.08857 0.09116 0.09408 0.09551 0.09849 0.10548 0.10877 0.11089 0.11885 0.12390 0.12810 0.12896 0.13527 0.13717 0.13900 0.13922 0.14595 0.14825 0.15030 0.15328 0.15449 0.15647 0.15996 0.17092 0.17151 0.17653 0.18256 0.18471 0.19049 0.19505 0.19657 0.19965 0.20699 0.21264 0.21789 0.22389 0.22680 0.23464 0.23634 0.24117 0.24456 0.24582 0.25014 0.25794 0.26475 0.26933 0.27192 0.27736 0.27872 0.28082 0.28535 0.28728 0.29463 0.29478 0.29759 0.29932 0.30725 0.30855 0.31072 0.31659 0.32043 0.32630 0.32959 0.33626 0.33674 0.33924 0.34290 0.34514 0.34780 0.35114 0.35441 0.35612 0.35963 0.36295 0.36772 0.36872 0.37053 0.37150 0.37472 0.38019 0.38267 0.38638 0.39116 0.39482 0.39540 0.39617 0.40108 0.40688 0.40720 0.40911 0.41040 0.41248 0.41800 0.42016 0.42423 0.42756 0.43479 0.43589 0.44038 0.44670 0.44782 0.45235 0.45842 0.46415 0.46567 0.47232 0.47467 0.48037 0.49320 0.49599 0.50335 0.50789 0.51302 0.52063 0.52340 0.53616 0.55564 0.55843 0.56652 0.57144 0.58032 0.58919 0.59317 0.59939 0.60466 0.61199 0.61640 0.61754 0.62662 0.63076 0.63374 0.63714 0.65102 0.65907 0.66495 0.66750 0.66896 0.67458 0.67765 0.68217 0.68846 0.69089 0.71011 0.72056 0.72820 0.73075 0.74503 0.75929 0.76403 0.77124 0.80963 0.81616 0.82140 0.83419 0.83981 0.85596 0.86081 0.86641 0.87237 0.88023 0.89874 0.90669 0.90693 0.90968 0.91274 0.91491 0.93658 0.94032 0.95211 0.95813 0.96238 0.96323 0.97613 0.98478 0.99054 0.99554 0.99747 1.00833 1.02626 1.02927 1.03891 1.04211 1.04617 1.05634 1.06866 1.07565 1.07920 1.09370 1.10814 1.11333 1.13008 1.13310 1.13875 1.15733 1.16753 1.18524 1.19261 1.20342 1.22826 1.24755 1.24779 1.26674 1.27743 1.30111 1.31697 1.32066 1.34800 1.37487 1.40597 1.41248 1.42181 1.43995 1.48079 1.49378 1.51341 1.65166 1.69029 1.77901 1.81840 1.83608 1.85489 22.24890 22.31186 22.35276 22.37147 22.47329 22.51150 22.53042 22.53717 22.54774 22.55307 22.55610 22.55856 22.57626 22.60205 22.61070 22.62941 22.64065 22.65908 22.66047 22.67124 22.67424 22.68400 22.68686 22.68796 22.72927 22.75995 22.77433 22.77751 22.79527 41.48905 41.52725 41.54220 41.56610 41.58189 41.58535</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.294175 -0.283940 -0.283279 -0.454540 -0.245641 -0.414995 -0.231886 -0.235646 -0.214913 0.489752 -0.170883 0.294592 0.221698 -0.570893 0.466365 0.472013 -0.397142 0.020209 -0.396561 0.210121 0.263453 -0.420357 -0.393269 -0.423276 -0.392644 -0.338529 -0.510670 -0.226260 -0.228174 -0.225728 -0.228765 0.336921 -0.411942 -0.238217 -0.237806 0.262609 0.261585 0.248376 0.251642 0.280347 0.246380 0.251507 0.238601 0.259264 0.238088 0.258933 0.275590 0.285362 0.374646 0.227724 0.226380 0.227703 0.226906 0.230762 0.229096 0.229289 0.364222</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.294175 -0.283940 -0.283279 -0.079894 -0.245641 -0.050773 0.030723 0.025938 0.033463 0.489752 0.080759 0.294592 0.221698 -0.290546 0.466365 0.472013 -0.150762 0.020209 -0.145054 0.210121 0.263453 -0.181757 -0.134005 -0.185188 -0.133711 -0.062939 -0.225307 0.001464 -0.001794 0.001975 -0.001859 0.336921 -0.181181 -0.009121 -0.008518</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.10840503e-01 1.40527787e+00 -1.81240099e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.80295555e+02 -1.29481613e+01 3.57059286e+02 9.76561719e+00 -3.67018910e+01 2.01986810e+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">-2.8221 -1.3026 -0.0012 -0.0007 0.0009 4.6464 9.9612 18.0567 27.4822</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="165">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="165">8.9113 18.0393 27.4690 36.4127 38.8557 48.0588 50.1911 60.8224 69.1815 74.3642 103.6790 117.7788 138.8481 156.9791 192.1429 212.3861 225.8719 227.6059 233.8586 246.1275 258.1123 267.5003 296.0462 306.9350 317.7723 335.7705 345.8614 382.0679 395.9547 398.3324 402.4678 403.6455 408.1955 449.9769 453.2308 459.5244 480.8389 484.5201 497.3206 514.3889 536.0721 555.4706 568.5575 574.6078 585.9655 603.4311 615.4961 616.1960 619.9280 629.6867 638.2170 654.5534 678.7810 703.5224 704.4107 719.6153 730.8530 732.1498 751.7843 764.8655 767.0464 791.2293 798.5889 817.1861 842.6945 852.2827 855.2238 857.2320 867.4875 870.6673 895.5710 903.2099 915.9337 921.0772 934.6180 947.2061 957.4126 959.4584 968.7886 972.8636 979.5358 979.6999 987.8533 990.8653 990.9913 996.3357 998.1926 1019.0708 1027.2426 1031.8143 1049.0592 1065.9355 1080.9977 1086.3148 1106.1540 1108.4087 1136.9929 1149.0917 1172.9469 1173.0108 1180.2846 1186.6156 1187.3110 1195.9877 1199.1323 1201.3946 1212.2759 1220.4143 1243.2183 1243.4717 1252.9181 1253.9020 1267.3875 1282.7134 1289.5836 1300.2167 1313.5063 1322.9326 1324.5509 1331.0862 1339.8927 1375.7213 1386.1725 1387.1777 1396.2281 1404.8964 1427.5103 1440.7043 1442.8258 1450.9802 1484.9839 1485.6084 1492.6571 1494.0482 1567.4589 1577.6012 1591.0890 1595.4438 1596.0005 1616.1776 1617.1665 1625.0480 1636.2125 2936.7363 2979.5536 2990.7100 2995.5749 3122.5052 3122.9570 3129.4858 3129.7750 3130.1591 3142.6840 3142.7872 3151.0254 3155.1620 3155.5035 3161.5380 3166.8353 3167.0236 3170.8669 3174.2579 3190.3421 3393.0387 3579.8927</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="165">6.9496 6.3742 6.4048 3.8071 4.0864 4.7519 5.9145 5.7229 7.6022 6.1704 6.9714 7.5764 6.4146 5.4355 6.2074 5.5807 6.0577 4.7088 5.9275 6.3766 5.9154 6.7128 5.2777 5.9862 5.6649 7.1662 6.8845 5.0677 1.1514 4.1110 2.8270 2.8373 4.9469 3.0824 3.2541 5.0118 1.5115 4.3220 3.5875 4.1448 5.3229 5.5216 5.4847 5.4293 5.9896 6.5585 6.4122 6.4045 4.9299 5.0605 4.1974 6.1825 5.4452 1.8212 1.7785 4.2962 5.8337 3.8850 2.8957 2.6070 2.0772 2.8426 1.9198 1.5224 3.6981 2.4693 1.2484 1.5480 4.7102 1.5828 2.9389 2.0545 2.0999 1.4500 2.6902 1.3736 2.3842 3.7403 2.0716 4.7942 1.4179 1.4372 3.5923 5.6144 5.4109 1.3592 1.3432 3.9447 2.1220 2.3935 3.6734 4.2020 1.6295 1.5936 2.8399 1.8627 1.3717 1.6026 1.0558 1.0545 1.6167 1.1135 1.1131 1.5467 1.3963 1.6948 1.8150 1.6490 1.4811 1.5780 1.6165 1.6321 2.4180 1.8830 1.6497 1.7263 1.2436 1.6165 1.8031 1.3185 1.4186 1.8864 7.9428 6.9520 4.8015 5.7295 3.8892 2.1890 2.2068 4.1728 2.3703 2.4125 3.3736 3.4509 7.6760 10.3582 7.8846 6.2010 6.3908 6.1514 6.1156 7.1954 6.8828 1.0803 1.0835 1.0856 1.0869 1.0859 1.0857 1.0878 1.0880 1.0892 1.0923 1.0924 1.0880 1.0959 1.0958 1.0959 1.1011 1.1010 1.0946 1.0942 1.0929 1.0641 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="165">0.0003 0.0012 0.0028 0.0030 0.0036 0.0065 0.0088 0.0125 0.0214 0.0201 0.0442 0.0619 0.0729 0.0789 0.1350 0.1483 0.1821 0.1437 0.1910 0.2276 0.2322 0.2830 0.2725 0.3323 0.3370 0.4760 0.4852 0.4359 0.1064 0.3843 0.2698 0.2724 0.4856 0.3677 0.3938 0.6235 0.2059 0.5978 0.5228 0.6462 0.9013 1.0038 1.0446 1.0562 1.2117 1.4070 1.4312 1.4328 1.1163 1.1822 1.0073 1.5606 1.4782 0.5311 0.5199 1.3108 1.8359 1.2270 0.9643 0.8986 0.7201 1.0485 0.7214 0.5990 1.5473 1.0568 0.5380 0.6702 2.0884 0.7069 1.3888 0.9875 1.0380 0.7248 1.3845 0.7261 1.2876 2.0287 1.1455 2.6734 0.8016 0.8127 2.0654 3.2478 3.1308 0.7950 0.7886 2.4136 1.3193 1.5014 2.3819 2.8130 1.1219 1.1080 2.0473 1.3483 1.0448 1.2467 0.8558 0.8549 1.3270 0.9238 0.9245 1.3035 1.1829 1.4412 1.5716 1.4471 1.3487 1.4376 1.4951 1.5119 2.2883 1.8255 1.6164 1.7195 1.2641 1.6668 1.8639 1.3764 1.5006 2.1035 8.9920 7.8818 5.5149 6.6627 4.6694 2.6770 2.7068 5.1761 3.0796 3.1371 4.4285 4.5385 11.1116 15.1890 11.7604 9.2998 9.5911 9.4668 9.4232 11.1953 10.8566 5.4894 5.6673 5.7209 5.7464 6.2380 6.2385 6.2772 6.2791 6.2877 6.3562 6.3572 6.3646 6.4275 6.4284 6.4539 6.5064 6.5061 6.4842 6.4960 6.5542 7.2182 8.0497</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="165">0.2480 0.5692 0.9325 0.2346 0.2623 0.1061 0.3445 1.2507 0.2036 1.4802 1.7317 2.9202 0.3284 1.4909 1.8670 3.9859 0.2322 0.2432 3.9153 1.8500 1.8744 1.6859 1.9468 22.5241 12.1613 3.6308 10.1516 8.3456 130.0908 3.8012 0.8754 0.3859 7.7581 9.2327 37.0516 1.4429 61.4889 23.7321 2.8872 9.9928 17.1907 12.2744 8.2894 17.6399 6.2215 11.3339 0.4005 0.4443 10.0127 12.7455 6.7937 10.0504 4.1423 42.8245 58.9651 0.9407 7.2627 1.8185 5.7061 60.9398 77.3447 54.7664 27.0731 22.3846 11.6191 15.8845 0.0463 6.5803 6.8306 37.0866 11.9018 15.6103 15.3677 1.0150 51.2162 2.5621 63.5357 81.6119 5.7049 257.1321 0.3441 0.0553 80.4327 0.6738 0.3237 1.7580 1.9003 8.3960 6.6627 21.8009 25.9734 143.2706 17.4601 0.6502 27.0599 308.7396 61.3731 15.3341 0.0784 0.6902 88.8424 2.7382 3.6096 23.2895 14.2413 2.0752 3.9496 11.5690 5.0062 58.2781 175.3186 93.0534 181.3393 2.4638 30.6267 53.5953 78.5746 3.5075 174.6890 8.7072 14.9590 99.1994 0.1028 0.7978 14.1752 106.0212 36.4214 5.7595 14.1217 161.7690 13.9230 16.1939 98.4477 92.1028 48.7689 321.9570 37.7211 1.4205 6.5209 2.2211 1.2832 3.4425 367.8977 17.1671 7.9340 25.3403 28.7867 2.6475 4.3234 1.9747 0.7519 10.0197 3.3478 45.4155 6.0000 27.9688 28.1846 6.7393 18.6920 17.5112 4.7814 1.3086 0.2405 45.2628 79.3821</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="57">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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
