<?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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000142611</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.8250"
                        y3="-0.0011"
                        z3="0.0002"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-3.8250"
                        y3="0.0011"
                        z3="0.0002"/>
                  <atom elementType="C"
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                        x3="0.6723"
                        y3="-0.0003"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6723"
                        y3="0.0003"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3882"
                        y3="-1.2666"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3889"
                        y3="1.2658"
                        z3="-0.0012"/>
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                        id="a7"
                        x3="-1.3889"
                        y3="-1.2658"
                        z3="-0.0012"/>
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                        x3="-1.3881"
                        y3="1.2666"
                        z3="-0.0008"/>
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                        x3="2.7289"
                        y3="-1.3466"
                        z3="-0.0004"/>
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                        x3="2.7297"
                        y3="1.3451"
                        z3="-0.0006"/>
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                        x3="-2.7297"
                        y3="-1.3451"
                        z3="-0.0007"/>
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                        x3="-2.7289"
                        y3="1.3467"
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                        y3="-5.1568"
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                        x3="4.6026"
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                        x3="-4.6026"
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                        x3="-4.5988"
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                        z3="-0.0005"/>
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                        z3="-2.1587"/>
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                        z3="2.1587"/>
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                        z3="-2.1489"/>
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                        y3="5.0167"
                        z3="-2.1468"/>
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                        id="a55"
                        x3="-4.5348"
                        y3="-5.0166"
                        z3="-2.1468"/>
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                        id="a56"
                        x3="-4.5296"
                        y3="5.0190"
                        z3="2.1481"/>
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                        id="a57"
                        x3="5.0772"
                        y3="-6.1318"
                        z3="-0.0005"/>
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                        id="a58"
                        x3="5.0817"
                        y3="6.1284"
                        z3="0.0025"/>
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                        id="a59"
                        x3="-5.0818"
                        y3="-6.1285"
                        z3="0.0025"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.0771"
                        y3="6.1319"
                        z3="-0.0005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
               </bondArray>
               <formula concise="C 34 H 24 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.4937999999996</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/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,25,29,26,30,27,31,28,32,17,21,18,22,19,23,20,24,5,6,7,8,13,14,15,16,3,4,9,10,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:60SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s11;s12;s13;s14;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
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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-26129.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=000142611.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000142611</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 32 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">9 10 11 12 4 5 6 7 8 9 37 10 38 11 39 12 40 13 14 15 16 17 21 18 22 19 23 20 24 25 41 26 42 27 43 28 44 29 45 30 46 31 47 32 48 33 49 34 50 35 51 36 52 33 53 34 54 35 55 36 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.7355 1.7355 1.7355 1.7355 1.3446 1.4547 1.4548 1.4548 1.4546 1.3431 1.0794 1.3431 1.0793 1.3431 1.0793 1.3432 1.0794 1.4523 1.4524 1.4524 1.4523 1.396 1.396 1.3959 1.3959 1.396 1.3959 1.3959 1.396 1.3949 1.0875 1.3949 1.0875 1.3949 1.0876 1.395 1.0875 1.3949 1.0875 1.3948 1.0877 1.3948 1.0877 1.3949 1.0876 1.3949 1.0861 1.3949 1.086 1.3948 1.0861 1.3948 1.0861 1.3948 1.0861 1.3949 1.0861 1.395 1.0861 1.395 1.0861 1.0861 1.086 1.0861 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">9 11 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 1 1 5 1 1 6 2 2 7 2 2 8 9 9 17 10 10 18 11 11 19 12 12 20 13 13 25 14 14 26 15 15 27 16 16 28 13 13 29 14 14 30 15 15 31 16 16 32 17 17 33 18 18 34 19 19 35 20 20 36 21 21 33 22 22 34 23 23 35 24 24 36 25 25 29 26 26 30 27 27 31 28 28 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">10 12 5 6 6 7 8 8 9 37 37 10 38 38 11 39 39 12 40 40 5 13 13 6 14 14 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 31 47 47 32 48 48 33 49 49 34 50 50 35 51 51 36 52 52 33 53 53 34 54 54 35 55 55 36 56 56 29 57 57 30 58 58 31 59 59 32 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">101.6997 101.7018 119.5071 119.4839 121.009 119.4839 119.5037 121.0124 122.8964 123.2697 113.8339 122.8942 123.2703 113.8356 122.8942 123.2703 113.8355 122.8969 123.2731 113.8299 125.7529 114.6942 119.5529 125.7479 114.6816 119.5705 125.7479 114.6816 119.5705 125.7468 114.6963 119.5569 120.0744 120.0816 119.8439 120.0713 120.0823 119.8464 120.0732 120.0784 119.8485 120.0756 120.0745 119.8499 120.0703 120.9073 119.0224 120.0726 120.9119 119.0155 120.0664 120.9078 119.0258 120.0717 120.912 119.0162 120.0816 120.9025 119.0158 120.0851 120.8989 119.0159 120.0851 120.8989 119.0159 120.0784 120.9083 119.0133 120.003 120.003 119.994 120.0041 120.0055 119.9903 120.0087 120.0035 119.9877 120.0057 120.0051 119.9892 119.9954 120.0074 119.9972 119.9953 120.0149 119.9898 119.9932 120.0108 119.9959 119.9981 120.0074 119.9945 120.0057 119.9936 120.0007 119.9965 120.0001 120.0035 119.998 120.0058 119.9961 119.9962 120.0057 119.9981</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="156">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="156">10 10 9 9 12 12 11 11 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 37 37 3 3 38 38 4 4 39 39 4 4 40 40 1 1 5 5 1 1 6 6 2 2 7 7 2 2 8 8 9 9 21 21 9 9 17 17 10 10 22 22 10 10 18 18 11 11 23 23 11 11 19 19 12 12 24 24 12 12 20 20 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="156">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 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="156">9 9 10 10 11 11 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 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 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="156">5 13 6 14 7 15 8 16 7 8 7 8 9 37 9 37 10 38 10 38 11 39 11 39 12 40 12 40 1 13 1 13 1 14 1 14 2 15 2 15 2 16 2 16 17 21 17 21 18 22 18 22 19 23 19 23 20 24 20 24 25 41 25 41 29 45 29 45 26 42 26 42 30 46 30 46 27 43 27 43 31 47 31 47 28 44 28 44 32 48 32 48 33 49 33 49 34 50 34 50 35 51 35 51 36 52 36 52 33 53 33 53 34 54 34 54 35 55 35 55 36 56 36 56 29 57 29 57 30 58 30 58 31 59 31 59 32 60 32 60 25 57 25 57 26 58 26 58 27 59 27 59 28 60 28 60</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="156">-0.0243 179.978 0.0132 179.9788 0.0181 179.9703 -0.0194 179.9695 -0.0181 180.0 179.9638 -0.0181 -179.9797 0.019 0.0387 -179.9626 179.9682 0.0002 -0.0501 179.9818 179.9733 0.0002 -0.0451 179.9818 -179.9746 0.019 0.0438 -179.9626 0.0011 179.9986 -179.9977 -0.0002 0.0212 -179.9429 179.992 0.0279 0.0113 -179.9387 179.9867 0.0367 -0.0088 -179.9972 179.997 0.0086 -89.9951 90.013 90.0071 -89.9848 -89.9597 90.057 90.0082 -89.9751 -89.9543 90.0624 90.0011 -89.9822 -89.9812 90.0163 90.0084 -89.9941 -179.9988 -0.0544 -0.0069 179.9375 -179.9948 0.0549 0.0133 -179.937 -179.9926 -0.0438 -0.0092 179.9395 -179.9905 0.0413 0.0262 -179.942 -179.9968 -0.0466 -0.0135 179.9367 -179.9905 0.0413 0.0262 -179.942 -179.9925 -0.0575 0.0099 179.9449 -179.9948 0.057 0.0028 -179.9454 -0.005 179.9883 -179.9504 0.0429 -0.0134 179.9878 -179.9632 0.0381 -0.0049 179.9797 -179.9561 0.0285 -0.0219 179.9744 -179.9581 0.0382 -0.0077 -179.9953 179.9435 -0.0441 -0.0205 -179.9957 179.9483 -0.0269 -0.0205 -179.9984 179.9483 -0.0296 -0.0035 -179.9932 179.9457 -0.0441 0.0105 -179.9962 -179.9828 0.0105 0.0191 179.9986 -179.9821 -0.0026 0.0106 179.9971 -179.974 0.0126 0.0212 179.9993 -179.9751 0.0029 -0.0042 -179.9975 179.9834 -0.0099 -0.0022 -179.9817 179.973 -0.0065 0.0021 -179.9845 179.98 -0.0066 -0.0085 -179.9866 179.9812 0.0032</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="156">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">335</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">360</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 37128 NPrTT= 188404 LenC2= 27887 LenP2D= 80325.</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= 424 RedAO= T EigKep= 6.10D-04 NBF= 424</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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 7 out of a maximum of 335</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="174">0.01189 0.01325 0.01326 0.01396 0.01397 0.01397 0.01714 0.01714 0.01848 0.01850 0.01900 0.01909 0.01910 0.01910 0.01965 0.01965 0.02046 0.02046 0.02047 0.02047 0.02122 0.02143 0.02144 0.02145 0.02148 0.02149 0.02149 0.02149 0.02150 0.02150 0.02150 0.02153 0.02153 0.02154 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02163 0.02344 0.02344 0.02436 0.02437 0.02816 0.13060 0.15689 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16121 0.16384 0.21999 0.21999 0.21999 0.21999 0.22000 0.22000 0.22000 0.22010 0.22330 0.23296 0.23300 0.23447 0.23477 0.23477 0.23477 0.24418 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25488 0.27095 0.28436 0.31516 0.31533 0.31539 0.35053 0.35085 0.35089 0.35094 0.35098 0.35102 0.35103 0.35104 0.35263 0.35265 0.35268 0.35269 0.35270 0.35270 0.35271 0.35272 0.35274 0.35277 0.35279 0.35338 0.36072 0.36072 0.36138 0.36369 0.36883 0.37028 0.37216 0.37509 0.37938 0.37940 0.37942 0.40658 0.42172 0.42174 0.42177 0.42180 0.42380 0.42382 0.42383 0.42421 0.46317 0.46329 0.46330 0.46337 0.46387 0.46389 0.46390 0.46393 0.46469 0.46474 0.46476 0.46476 0.46479 0.46482 0.46484 0.48127 0.53419 0.53430 0.56473 0.58216 0.62944</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.42198329D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00151743 0.00000078</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="325">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="325">3.46719 3.46719 3.46719 3.46719 2.68813 2.76499 2.76498 2.76499 2.76498 2.58905 2.06904 2.58905 2.06905 2.58905 2.06904 2.58905 2.06905 2.82436 2.82436 2.82436 2.82436 2.68351 2.68350 2.68351 2.68349 2.68351 2.68349 2.68351 2.68350 2.67027 2.07040 2.67026 2.07040 2.67027 2.07040 2.67027 2.07040 2.67028 2.07040 2.67029 2.07040 2.67029 2.07040 2.67029 2.07040 2.67265 2.07067 2.67266 2.07067 2.67266 2.07067 2.67265 2.07067 2.67264 2.07067 2.67263 2.07067 2.67263 2.07067 2.67264 2.07067 2.07083 2.07083 2.07083 2.07083 1.74605 1.74605 2.12082 2.12080 2.04156 2.12083 2.12079 2.04156 2.23680 2.06401 1.98238 2.23680 2.06401 1.98238 2.23680 2.06402 1.98237 2.23680 2.06400 1.98238 2.15258 1.97099 2.15962 2.15258 1.97099 2.15961 2.15258 1.97099 2.15961 2.15258 1.97099 2.15962 2.10229 2.10231 2.07859 2.10228 2.10232 2.07859 2.10228 2.10232 2.07859 2.10229 2.10231 2.07859 2.10170 2.08094 2.10053 2.10171 2.08094 2.10052 2.10171 2.08094 2.10052 2.10170 2.08094 2.10053 2.10170 2.08093 2.10054 2.10169 2.08093 2.10055 2.10169 2.08093 2.10055 2.10170 2.08093 2.10054 2.09702 2.09075 2.09542 2.09701 2.09075 2.09542 2.09701 2.09075 2.09542 2.09702 2.09075 2.09542 2.09702 2.09075 2.09542 2.09702 2.09074 2.09542 2.09702 2.09074 2.09542 2.09702 2.09074 2.09542 2.09027 2.09646 2.09646 2.09027 2.09646 2.09646 2.09027 2.09646 2.09646 2.09027 2.09646 2.09646 0.00018 -3.14158 -0.00026 3.14115 -0.00021 3.14119 0.00013 3.14155 0.00064 -3.14101 -3.14088 0.00066 3.14150 0.00011 -0.00016 -3.14155 3.14159 0.00034 0.00007 -3.14118 3.14158 0.00032 0.00004 -3.14122 3.14151 0.00014 -0.00013 -3.14150 0.00001 -3.14140 3.14140 0.00000 0.00017 -3.14122 3.14143 0.00004 0.00016 -3.14123 3.14142 0.00004 0.00002 -3.14138 3.14140 0.00000 -1.56821 1.57290 1.57322 -1.56886 -1.56536 1.57576 1.57605 -1.56602 -1.56547 1.57565 1.57594 -1.56613 -1.56784 1.57327 1.57358 -1.56850 -3.12827 0.00710 0.01380 -3.13401 3.12825 -0.00716 -0.01382 3.13396 -3.12825 0.00707 0.01381 -3.13406 3.12822 -0.00722 -0.01384 3.13391 -3.12825 0.00707 0.01381 -3.13406 3.12822 -0.00722 -0.01384 3.13391 -3.12827 0.00710 0.01380 -3.13402 3.12825 -0.00716 -0.01382 3.13395 -0.00671 3.13460 3.14118 -0.00069 -0.00670 3.13458 3.14124 -0.00067 -0.00670 3.13458 3.14124 -0.00067 -0.00670 3.13460 3.14119 -0.00069 0.00673 -3.13463 -3.14111 0.00071 0.00675 -3.13465 -3.14106 0.00072 0.00675 -3.13465 -3.14106 0.00072 0.00674 -3.13463 -3.14111 0.00071 -0.00056 -3.14131 3.14131 0.00056 -0.00057 -3.14132 3.14134 0.00060 -0.00057 -3.14132 3.14134 0.00060 -0.00057 -3.14131 3.14132 0.00057 0.00055 3.14130 -3.14127 -0.00052 0.00054 3.14129 -3.14124 -0.00049 0.00054 3.14129 -3.14124 -0.00050 0.00055 3.14130 -3.14127 -0.00052</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">0.000199 0.000023 0.007951 0.001517</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">-3.769215e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">9 10 11 12 4 5 6 7 8 9 37 10 38 11 39 12 40 13 14 15 16 17 21 18 22 19 23 20 24 25 41 26 42 27 43 28 44 29 45 30 46 31 47 32 48 33 49 34 50 35 51 36 52 33 53 34 54 35 55 36 56 57 58 59 60</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="65">1.8348 1.8348 1.8348 1.8348 1.4226 1.4632 1.4631 1.4632 1.4631 1.3701 1.0949 1.3701 1.0949 1.3701 1.0949 1.3701 1.0949 1.4946 1.4946 1.4946 1.4946 1.42 1.42 1.42 1.42 1.42 1.42 1.42 1.42 1.413 1.0956 1.413 1.0956 1.413 1.0956 1.413 1.0956 1.413 1.0956 1.4131 1.0956 1.4131 1.0956 1.413 1.0956 1.4143 1.0958 1.4143 1.0958 1.4143 1.0958 1.4143 1.0958 1.4143 1.0958 1.4143 1.0958 1.4143 1.0958 1.4143 1.0958 1.0958 1.0958 1.0958 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">9 11 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 4 4 12 1 1 5 1 1 6 2 2 7 2 2 8 9 9 17 10 10 18 11 11 19 12 12 20 13 13 25 14 14 26 15 15 27 16 16 28 13 13 29 14 14 30 15 15 31 16 16 32 17 17 33 18 18 34 19 19 35 20 20 36 21 21 33 22 22 34 23 23 35 24 24 36 25 25 29 26 26 30 27 27 31 28 28 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">10 12 5 6 6 7 8 8 9 37 37 10 38 38 11 39 39 12 40 40 5 13 13 6 14 14 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 25 41 41 26 42 42 27 43 43 28 44 44 29 45 45 30 46 46 31 47 47 32 48 48 33 49 49 34 50 50 35 51 51 36 52 52 33 53 53 34 54 54 35 55 55 36 56 56 29 57 57 30 58 58 31 59 59 32 60 60</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">100.0389 100.0389 121.5281 121.4958 116.9761 121.5287 121.4952 116.9761 128.158 118.2637 113.5784 128.1595 118.2564 113.584 128.1578 118.2641 113.5781 128.1597 118.256 113.5843 123.334 112.9299 123.7361 123.3335 112.9305 123.7359 123.3341 112.9301 123.7359 123.3335 112.9304 123.7362 120.451 120.4518 119.0972 120.4505 120.4523 119.0972 120.4506 120.4523 119.0972 120.4509 120.4519 119.0972 120.4167 119.228 120.3543 120.4168 119.2283 120.3539 120.4168 119.2283 120.354 120.4167 119.2281 120.3543 120.4165 119.2278 120.3548 120.4163 119.2275 120.3552 120.4163 119.2275 120.3552 120.4165 119.2278 120.3548 120.15 119.7917 120.0583 120.1499 119.7917 120.0584 120.1499 119.7918 120.0584 120.15 119.7917 120.0583 120.1501 119.7916 120.0583 120.1502 119.7915 120.0583 120.1502 119.7915 120.0583 120.1501 119.7916 120.0583 119.7648 120.1176 120.1176 119.7648 120.1176 120.1175 119.7648 120.1176 120.1175 119.7648 120.1176 120.1176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="155">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="155">10 10 9 9 12 12 11 11 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 37 37 3 3 38 38 4 4 39 39 4 4 40 40 1 1 5 5 1 1 6 6 2 2 7 7 2 2 8 8 9 9 21 21 9 9 17 17 10 10 22 22 10 10 18 18 11 11 23 23 11 11 19 19 12 12 24 24 12 12 20 20 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="155">1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 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="155">9 9 10 10 11 11 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 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 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="155">5 13 6 14 7 15 8 16 7 8 7 8 9 37 9 37 10 38 10 38 11 39 11 39 12 40 12 40 1 13 1 13 1 14 1 14 2 15 2 15 2 16 2 16 17 21 17 21 18 22 18 22 19 23 19 23 20 24 20 24 25 41 25 41 29 45 29 45 26 42 26 42 30 46 30 46 27 43 27 43 31 47 31 47 28 44 28 44 32 48 32 48 33 49 33 49 34 50 34 50 35 51 35 51 36 52 36 52 33 53 33 53 34 54 34 54 35 55 35 55 36 56 36 56 29 57 29 57 30 58 30 58 31 59 31 59 32 60 32 60 25 57 25 57 26 58 26 58 27 59 27 59 28 60 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="155">0.0062 -180.001 -0.0097 179.9824 -0.0077 179.9844 0.0042 179.9967 0.0265 -179.9757 -179.9704 0.0274 179.9975 0.0063 -0.0053 -179.9966 179.9982 0.013 0.0011 -179.9841 179.9978 0.012 -0.0001 -179.9859 179.9981 0.0076 -0.004 -179.9945 0.0005 -179.9916 179.9921 0.0001 0.0073 -179.984 179.9931 0.0019 0.0066 -179.9846 179.9929 0.0017 0.001 -179.9907 179.9919 0.0002 -89.887 90.0885 90.1058 -89.9187 -89.7633 90.2135 90.2288 -89.7944 -89.7678 90.2086 90.2243 -89.7994 -89.8711 90.1049 90.1214 -89.9027 -179.2325 0.4125 0.7917 -179.5633 179.2319 -0.4149 -0.7923 179.5609 -179.2304 0.4118 0.7925 -179.5653 179.2291 -0.4184 -0.7937 179.5587 -179.2313 0.4115 0.792 -179.5652 179.2301 -0.418 -0.7932 179.5587 -179.2316 0.4127 0.7921 -179.5636 179.2309 -0.4156 -0.7928 179.5607 -0.3837 179.6003 179.9753 -0.0407 -0.3836 179.5988 179.9782 -0.0394 -0.3834 179.599 179.9779 -0.0397 -0.3839 179.5999 179.9759 -0.0403 0.3849 -179.6013 -179.9723 0.0414 0.3861 -179.6019 -179.9703 0.0416 0.3858 -179.6021 -179.9701 0.0419 0.3853 -179.6012 -179.9723 0.0412 -0.0343 -179.9858 179.9817 0.0303 -0.0346 -179.9857 179.983 0.032 -0.0347 -179.9859 179.9829 0.0318 -0.0343 -179.9856 179.9819 0.0306 0.0337 179.9852 -179.98 -0.0286 0.0334 179.9844 -179.9786 -0.0275 0.0335 179.9847 -179.9786 -0.0274 0.0336 179.9849 -179.9799</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="155">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="3.8250"
                                 y3="-0.0011"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-3.8250"
                                 y3="0.0011"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6723"
                                 y3="-0.0003"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.6723"
                                 y3="0.0003"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3882"
                                 y3="-1.2666"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.3889"
                                 y3="1.2658"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3889"
                                 y3="-1.2658"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3881"
                                 y3="1.2666"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.7289"
                                 y3="-1.3466"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.7297"
                                 y3="1.3451"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.7297"
                                 y3="-1.3451"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7289"
                                 y3="1.3467"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3687"
                                 y3="-2.6504"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.3706"
                                 y3="2.6484"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.3706"
                                 y3="-2.6484"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.3687"
                                 y3="2.6505"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6774"
                                 y3="-3.2782"
                                 z3="-1.2085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.6789"
                                 y3="3.2755"
                                 z3="1.2086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.6789"
                                 y3="-3.2755"
                                 z3="1.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.6775"
                                 y3="3.2781"
                                 z3="-1.2084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.6763"
                                 y3="-3.2789"
                                 z3="1.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6794"
                                 y3="3.2770"
                                 z3="-1.2073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.6794"
                                 y3="-3.2770"
                                 z3="-1.2073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.6763"
                                 y3="3.2789"
                                 z3="1.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.2919"
                                 y3="-4.5305"
                                 z3="-1.2084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.2943"
                                 y3="4.5273"
                                 z3="1.2094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.2944"
                                 y3="-4.5273"
                                 z3="1.2094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.2919"
                                 y3="4.5305"
                                 z3="-1.2084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.2909"
                                 y3="-4.5311"
                                 z3="1.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.2951"
                                 y3="4.5286"
                                 z3="-1.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.2951"
                                 y3="-4.5286"
                                 z3="-1.2066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.2909"
                                 y3="4.5311"
                                 z3="1.2076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.5987"
                                 y3="-5.1568"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.6026"
                                 y3="5.1538"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.6026"
                                 y3="-5.1538"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.5988"
                                 y3="5.1569"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.8940"
                                 y3="-2.2262"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.8952"
                                 y3="2.2256"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.8952"
                                 y3="-2.2256"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.8939"
                                 y3="2.2262"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.4446"
                                 y3="-2.8048"
                                 z3="-2.1595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.4452"
                                 y3="2.8020"
                                 z3="2.1593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.4451"
                                 y3="-2.8019"
                                 z3="2.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.4448"
                                 y3="2.8047"
                                 z3="-2.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.4426"
                                 y3="-2.8060"
                                 z3="2.1586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.4460"
                                 y3="2.8044"
                                 z3="-2.1587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.4460"
                                 y3="-2.8044"
                                 z3="-2.1587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.4426"
                                 y3="2.8060"
                                 z3="2.1587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.5314"
                                 y3="-5.0180"
                                 z3="-2.1489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.5335"
                                 y3="5.0143"
                                 z3="2.1502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.5335"
                                 y3="-5.0144"
                                 z3="2.1502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.5313"
                                 y3="5.0180"
                                 z3="-2.1489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.5296"
                                 y3="-5.0190"
                                 z3="2.1481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.5348"
                                 y3="5.0167"
                                 z3="-2.1468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.5348"
                                 y3="-5.0166"
                                 z3="-2.1468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.5296"
                                 y3="5.0190"
                                 z3="2.1481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.0772"
                                 y3="-6.1318"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.0817"
                                 y3="6.1284"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.0818"
                                 y3="-6.1285"
                                 z3="0.0025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.0771"
                                 y3="6.1319"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                           <bond atomRefs2="a36 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 34 H 24 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.4937999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,25,29,26,30,27,31,28,32,17,21,18,22,19,23,20,24,5,6,7,8,13,14,15,16,3,4,9,10,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:60SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s11;s12;s13;s14;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0907329 0.0748823 0.0435335</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="125">-9.92478 -9.91420 -9.91419 -9.91419 -9.91418 -9.90393 -9.90392 -9.90392 -9.90391 -9.90381 -9.90381 -9.90381 -9.90380 -9.90369 -9.90368 -9.90368 -9.90368 -9.90337 -9.90337 -9.90336 -9.90336 -9.90325 -9.90325 -9.90325 -9.90325 -9.89971 -9.89970 -9.89969 -9.89968 -9.89657 -9.89600 -7.70802 -7.70801 -5.73054 -5.73053 -5.72435 -5.72434 -5.71833 -5.71832 -0.82245 -0.81697 -0.79550 -0.79536 -0.78296 -0.77762 -0.74577 -0.73552 -0.73282 -0.68657 -0.68565 -0.68203 -0.68202 -0.68200 -0.68200 -0.67779 -0.66624 -0.65734 -0.61494 -0.58896 -0.57525 -0.56682 -0.55411 -0.55137 -0.55136 -0.55103 -0.55103 -0.52440 -0.51563 -0.51374 -0.48970 -0.46615 -0.46604 -0.46353 -0.46346 -0.45841 -0.42880 -0.41472 -0.41460 -0.41407 -0.41405 -0.41378 -0.41273 -0.41156 -0.41154 -0.39344 -0.39270 -0.38935 -0.38327 -0.37837 -0.37822 -0.37790 -0.37789 -0.37555 -0.35200 -0.34897 -0.34719 -0.33273 -0.33148 -0.32770 -0.32655 -0.32462 -0.32154 -0.30963 -0.30867 -0.30806 -0.30797 -0.30605 -0.30056 -0.29871 -0.29857 -0.29062 -0.27995 -0.27518 -0.24563 -0.23921 -0.23294 -0.23287 -0.23119 -0.23087 -0.23085 -0.23075 -0.22520 -0.22429 -0.21593 -0.13246</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="294">-0.05463 -0.05241 -0.04619 -0.04552 -0.04127 -0.03545 -0.03477 -0.03344 -0.03242 -0.03226 -0.01867 0.02775 0.03906 0.04265 0.06942 0.07751 0.08708 0.09433 0.09640 0.09821 0.10281 0.10567 0.10696 0.12392 0.12560 0.12945 0.13021 0.13306 0.13332 0.13470 0.13848 0.14246 0.14364 0.14376 0.14421 0.14790 0.14968 0.15382 0.15626 0.15759 0.15878 0.15894 0.15928 0.17118 0.18218 0.19819 0.20269 0.20454 0.20499 0.20688 0.21266 0.21678 0.21722 0.21752 0.22001 0.22357 0.23039 0.23181 0.24990 0.25368 0.26081 0.26149 0.26329 0.26366 0.26483 0.26742 0.26979 0.27235 0.27342 0.28015 0.28631 0.28685 0.28746 0.29059 0.29065 0.29079 0.30018 0.30118 0.30264 0.30881 0.30934 0.31023 0.32526 0.32583 0.32833 0.32849 0.32914 0.33080 0.34820 0.35435 0.35955 0.36004 0.36539 0.36541 0.36681 0.36696 0.36703 0.36711 0.36715 0.37094 0.37227 0.37580 0.37734 0.38041 0.38078 0.38971 0.39848 0.39959 0.40125 0.40140 0.40354 0.40614 0.40813 0.40913 0.41299 0.41323 0.41848 0.42203 0.42520 0.42697 0.42771 0.43213 0.43492 0.43869 0.43870 0.44253 0.44655 0.45099 0.46007 0.46293 0.47508 0.47577 0.47875 0.48109 0.48127 0.49096 0.49358 0.51637 0.52252 0.52294 0.52859 0.53004 0.53409 0.53726 0.54201 0.54681 0.55022 0.55591 0.57387 0.58677 0.58906 0.59647 0.59656 0.59708 0.59775 0.60610 0.60828 0.61588 0.61715 0.62176 0.62324 0.64265 0.64348 0.64410 0.64513 0.64929 0.65260 0.65453 0.65942 0.66182 0.67147 0.67894 0.68070 0.68135 0.68138 0.70663 0.71571 0.72021 0.73035 0.74754 0.75225 0.75254 0.75574 0.75665 0.76031 0.77001 0.79041 0.81628 0.82454 0.83488 0.85435 0.88606 0.90382 0.90404 0.91416 0.91862 0.91968 0.92188 0.92550 0.92585 0.94137 0.94454 0.95096 0.95104 0.95199 0.96974 0.97248 0.99399 1.02572 1.03603 1.03939 1.04063 1.04127 1.04181 1.04664 1.05926 1.09942 1.10838 1.11127 1.11145 1.11595 1.14743 1.14780 1.15856 1.15920 1.16866 1.17018 1.17279 1.20452 1.20569 1.20684 1.23753 1.24800 1.25363 1.25884 1.27090 1.30364 1.30687 1.31296 1.31417 1.33835 1.34458 1.35137 1.35834 1.50143 1.50722 1.50737 1.51405 1.55817 1.61244 5.13355 5.13906 5.14407 5.15134 5.32419 5.37458 7.59338 7.64558 22.26868 22.37180 22.37549 22.42273 22.46521 22.51994 22.52341 22.55406 22.55549 22.55710 22.55723 22.55747 22.55849 22.59105 22.61070 22.61473 22.63423 22.67219 22.67279 22.67942 22.68094 22.68443 22.68496 22.68529 22.70312 22.78134 22.79058 22.80098 22.80312 22.80317 22.80873 22.81170 22.84039 22.88933 191.88587 191.94763</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="4.644117"
                                 z3="-1.221293">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.473263"
                                 y3="-4.643517"
                                 z3="-1.221379">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.469253"
                                 y3="4.645912"
                                 z3="1.221657">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.789616"
                                 y3="-5.279556"
                                 z3="-0.001884">
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                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.790002"
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                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.786416"
                                 y3="5.280271"
                                 z3="-0.001954">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.924775"
                                 y3="-2.194538"
                                 z3="-0.00071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.924871"
                                 y3="2.192244"
                                 z3="0.000657">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.926299"
                                 y3="-2.193909"
                                 z3="0.000615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.923353"
                                 y3="2.192871"
                                 z3="-0.000736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.602871"
                                 y3="-2.880469"
                                 z3="-2.17087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.607318"
                                 y3="2.87543"
                                 z3="2.170886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.608871"
                                 y3="-2.875583"
                                 z3="2.170845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.601698"
                                 y3="2.880134"
                                 z3="-2.170885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.596695"
                                 y3="-2.885156"
                                 z3="2.168898">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.592769"
                                 y3="2.885201"
                                 z3="-2.168853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.594679"
                                 y3="-2.885079"
                                 z3="-2.168895">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.594419"
                                 y3="2.885457"
                                 z3="2.16888">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.719788"
                                 y3="-5.129525"
                                 z3="-2.175815">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.72438"
                                 y3="5.124402"
                                 z3="2.176319">
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                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.727316"
                                 y3="-5.123869"
                                 z3="2.176221">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.717234"
                                 y3="5.129874"
                                 z3="-2.17588">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.713573"
                                 y3="-5.134246"
                                 z3="2.172156">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.70974"
                                 y3="5.134256"
                                 z3="-2.171623">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.713036"
                                 y3="-5.133445"
                                 z3="-2.171723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.70991"
                                 y3="5.135236"
                                 z3="2.172088">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.277498"
                                 y3="-6.260789"
                                 z3="-0.002251">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.277939"
                                 y3="6.258204"
                                 z3="0.003011">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.281748"
                                 y3="-6.257186"
                                 z3="0.002884">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.273696"
                                 y3="6.261804"
                                 z3="-0.002343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                           <bond atomRefs2="a36 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 34 H 24 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.4937999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,25,29,26,30,27,31,28,32,17,21,18,22,19,23,20,24,5,6,7,8,13,14,15,16,3,4,9,10,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:60SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s11;s12;s13;s14;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0863814 0.0689088 0.0405687</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= 390 390 390 392 394 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 37128 NPrTT= 188404 LenC2= 27271 LenP2D= 77949.</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= 424 RedAO= T EigKep= 7.50D-04 NBF= 424</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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= 386 388 390 390 390 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.43001810830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.53513298909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105114880787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.84699666440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.311863675307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.00039752531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.846599139092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.01341512402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.013017598709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08270840816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069293284143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08457840375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001869995592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08477447157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196067824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08481229659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037825012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08513579798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000323501397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08522617619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090378209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08512528704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000100889150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08522699958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101712533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08523469644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007696867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08523470968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08523471003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08523471014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08523471003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000109</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">-2104.08523471</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">2.097939453361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.228243161141e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.404015728680e+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=      563934 IEndB=      563934 NGot=  2818572288 MDV=  2818205195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818205195 LenY=  2818024978</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">6.63235955e-05 1.25880459e-04 3.98721759e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="60">16 16 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 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051107138 -0.000017194 0.000028372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051089960 0.000049516 0.000028672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031554690 0.000115562 -0.000052778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031531310 -0.000134720 -0.000052590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001499869 0.021853695 0.000000539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001578745 -0.021939642 0.000036610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001578775 0.021938910 0.000028119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001649216 -0.021813881 0.000009903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009759073 -0.018287114 0.000001771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009792483 0.018272852 -0.000003984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009797448 -0.018268529 0.000017392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009860074 0.018230293 -0.000018893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006937454 -0.001947966 -0.000016544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006825424 0.001830051 -0.000019371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006836899 -0.001853615 0.000039921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006904490 0.001833453 0.000056730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001670177 -0.001345918 -0.013186681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001684217 0.001369082 0.013296574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001674665 -0.001333591 0.013238205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001699115 0.001449999 -0.013282084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639355 -0.001297637 0.013221753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001651558 0.001246498 -0.013417463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001659966 -0.001261211 -0.013408862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001648927 0.001338603 0.013306777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001945435 -0.005486025 -0.009276306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001998184 0.005554787 0.009209180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001948980 -0.005511042 0.009318045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001956167 0.005472890 -0.009271929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935357 -0.005509815 0.009273893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001978388 0.005616292 -0.009261488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001979568 -0.005615437 -0.009181704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972465 0.005559904 0.009189446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006063239 -0.011911129 -0.000040342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005990960 0.011783402 0.000059894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006046205 -0.011863623 -0.000095757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005970996 0.011781222 0.000083505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007386051 -0.003480562 -0.000000559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007397312 0.003515413 -0.000006085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007400246 -0.003515472 -0.000004609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007386281 0.003479182 -0.000002129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002144376 0.004973719 -0.003213774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002162858 -0.004983929 0.003223177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002146624 0.004953162 0.003187822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002151034 -0.004983041 -0.003223317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002153535 0.004985474 0.003230435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002137156 -0.004928388 -0.003143592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002136962 0.004928967 -0.003143229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144801 -0.004961642 0.003173132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271837 -0.002971042 -0.005792611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271297 0.002976110 0.005815493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001273899 -0.002963557 0.005805451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275282 0.002969173 -0.005812405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264052 -0.002968428 0.005789647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001263003 0.002941266 -0.005764062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001271812 -0.002965774 -0.005783570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001264896 0.002970002 0.005790497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109651 -0.006080954 0.000003267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003148616 0.006130200 0.000004964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003105394 -0.006048304 0.000013553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003140286 0.006129504 -0.000006025</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051107138</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009219192</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13781089194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782199014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011098196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782139509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000595048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782209552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000700429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782210554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782211086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782211112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782211112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782211106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000060</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">-2104.13782211</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.094922632665e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.206871633588e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.298922678098e+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=      563934 IEndB=      563934 NGot=  2818572288 MDV=  2818205195</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2818205195 LenY=  2818024978</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"/>
                  </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="424">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424</array>
                     <array dataType="xsd:string" dictRef="x:label" size="424">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="424">-88.103958 -88.103958 -9.940635 -9.940623 -9.940622 -9.940614 -9.924634 -9.924630 -9.924627 -9.924620 -9.916792 -9.916527 -9.911196 -9.911193 -9.911192 -9.911188 -9.911004 -9.910993 -9.910981 -9.910965 -9.910904 -9.910903 -9.910901 -9.910900 -9.910866 -9.910862 -9.910859 -9.910855 -9.910448 -9.910448 -9.910446 -9.910446 -9.910397 -9.910397 -9.910395 -9.910394 -7.705294 -7.705285 -5.727971 -5.727967 -5.722779 -5.722779 -5.715813 -5.715812 -0.800606 -0.795261 -0.784642 -0.784589 -0.773354 -0.764016 -0.728677 -0.723294 -0.720953 -0.683290 -0.677994 -0.677994 -0.677977 -0.677977 -0.675997 -0.668215 -0.662636 -0.655239 -0.606312 -0.579830 -0.572149 -0.562447 -0.550137 -0.548920 -0.548917 -0.548729 -0.548728 -0.519691 -0.517510 -0.507217 -0.483105 -0.466498 -0.463383 -0.456743 -0.456736 -0.440341 -0.431076 -0.418264 -0.415319 -0.412284 -0.409991 -0.408511 -0.408204 -0.406655 -0.406646 -0.398420 -0.394217 -0.383826 -0.383311 -0.376656 -0.376617 -0.376496 -0.376495 -0.376449 -0.357996 -0.340615 -0.339271 -0.329551 -0.329152 -0.323279 -0.322290 -0.320646 -0.316943 -0.313491 -0.309575 -0.307553 -0.307496 -0.305437 -0.299896 -0.298708 -0.297476 -0.289548 -0.279590 -0.264364 -0.242793 -0.237868 -0.233043 -0.232029 -0.231966 -0.229952 -0.229893 -0.229886 -0.223966 -0.223477 -0.218991 -0.139566 -0.072788 -0.055536 -0.055206 -0.054663 -0.044922 -0.040939 -0.040541 -0.040353 -0.040046 -0.038281 -0.028035 0.002909 0.016082 0.031201 0.047066 0.054267 0.082356 0.091203 0.091434 0.092721 0.095948 0.096147 0.098069 0.111223 0.114194 0.115622 0.122283 0.123074 0.128289 0.129618 0.132436 0.133957 0.137982 0.139017 0.139132 0.139699 0.142587 0.147806 0.152538 0.153500 0.154495 0.154969 0.155693 0.161298 0.178098 0.183457 0.192192 0.194748 0.200697 0.202447 0.204428 0.209247 0.210590 0.210658 0.211789 0.212650 0.216120 0.225199 0.240935 0.246978 0.248971 0.254401 0.254969 0.260051 0.261004 0.261943 0.265489 0.267619 0.272143 0.275430 0.280538 0.282197 0.285604 0.285777 0.286752 0.291555 0.295662 0.301070 0.303832 0.305774 0.307346 0.307748 0.315871 0.326563 0.326985 0.327319 0.328744 0.328810 0.331817 0.337520 0.346883 0.348589 0.354280 0.354397 0.354470 0.354516 0.354843 0.357533 0.360953 0.362882 0.362950 0.363825 0.366854 0.373495 0.377230 0.383997 0.384267 0.388878 0.392182 0.396609 0.398086 0.398997 0.400518 0.401575 0.405140 0.406797 0.407448 0.410180 0.412955 0.417471 0.419506 0.422998 0.425092 0.425506 0.426341 0.428437 0.428968 0.440679 0.441428 0.452470 0.457344 0.457552 0.458036 0.458385 0.460701 0.463041 0.468459 0.491929 0.497932 0.506965 0.510117 0.511236 0.517849 0.521046 0.526904 0.527031 0.535596 0.539550 0.552968 0.555058 0.560915 0.573097 0.575768 0.581060 0.588439 0.593152 0.600790 0.603842 0.606622 0.608765 0.610844 0.616171 0.620025 0.621581 0.630076 0.631569 0.631953 0.632230 0.634310 0.636679 0.639081 0.642034 0.669285 0.669783 0.672903 0.689350 0.697126 0.697879 0.701295 0.705624 0.728726 0.728741 0.731958 0.732422 0.732558 0.733508 0.779474 0.799795 0.821475 0.827731 0.836012 0.880284 0.893152 0.899940 0.908875 0.910703 0.911705 0.912551 0.919086 0.919161 0.919399 0.933582 0.940028 0.943305 0.943841 0.964540 0.965828 0.967652 0.993784 1.008440 1.026500 1.030309 1.032961 1.033531 1.036125 1.048836 1.083579 1.096961 1.102138 1.102285 1.102313 1.118574 1.140413 1.143159 1.149611 1.150168 1.158841 1.160291 1.196594 1.198650 1.199460 1.231702 1.236325 1.237138 1.243340 1.253524 1.293737 1.295891 1.296158 1.298579 1.320796 1.321648 1.333815 1.359994 1.486261 1.489110 1.490283 1.491580 1.531717 1.570552 5.129431 5.133489 5.135927 5.143366 5.294364 5.338980 7.536445 7.584863 22.257911 22.354064 22.363940 22.411547 22.449386 22.506959 22.514093 22.541635 22.544704 22.547705 22.548559 22.548622 22.548842 22.575738 22.604624 22.605482 22.618168 22.649951 22.650727 22.660441 22.663578 22.664992 22.668136 22.668305 22.675859 22.755117 22.756024 22.768842 22.772431 22.774446 22.774802 22.780323 22.803405 22.820192 191.807327 191.865410</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T19:40:29.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                        z3="1.22298957"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.84145793"
                        y3="3.37872684"
                        z3="-1.22284469"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.84359168"
                        y3="-3.37851538"
                        z3="-1.22289933"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.84120516"
                        y3="3.38010777"
                        z3="1.22296147"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.47588474"
                        y3="-4.64254671"
                        z3="-1.22500708"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.47862143"
                        y3="4.6385535"
                        z3="1.22541116"/>
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                        id="a27"
                        x3="-4.48133435"
                        y3="-4.63810886"
                        z3="1.22532544"/>
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                        id="a28"
                        x3="-4.47339077"
                        y3="4.64288564"
                        z3="-1.22506193"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.472374"
                        y3="-4.64521084"
                        z3="1.22171342"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.47034701"
                        y3="4.64411727"
                        z3="-1.22129255"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.47326278"
                        y3="-4.64351652"
                        z3="-1.22137948"/>
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                        id="a32"
                        x3="-4.46925334"
                        y3="4.6459124"
                        z3="1.22165703"/>
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                        id="a33"
                        x3="4.78961569"
                        y3="-5.27955619"
                        z3="-0.00188416"/>
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                        id="a34"
                        x3="4.79000197"
                        y3="5.27699742"
                        z3="0.00243258"/>
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                        x3="-4.79320847"
                        y3="-5.27627977"
                        z3="0.00233028"/>
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                        id="a36"
                        x3="-4.7864165"
                        y3="5.28027099"
                        z3="-0.00195357"/>
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                        y3="-2.19453768"
                        z3="-0.00070968"/>
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                        x3="-0.92335268"
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                        z3="-0.00073598"/>
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                        x3="3.6073185"
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                        x3="3.59669506"
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                        id="a59"
                        x3="-5.28174842"
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                        id="a60"
                        x3="-5.27369623"
                        y3="6.2618037"
                        z3="-0.00234261"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.4937999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,25,29,26,30,27,31,28,32,17,21,18,22,19,23,20,24,5,6,7,8,13,14,15,16,3,4,9,10,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:60SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s11;s12;s13;s14;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000142611</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">174</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C34H24S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="4.01581"
                        y3="-0.00127"
                        z3="-0.00025"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-4.01582"
                        y3="0.0015"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.71128"
                        y3="-0.00109"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.71129"
                        y3="-0.00061"
                        z3="-0.00014"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.47597"
                        y3="-1.24854"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.47609"
                        y3="1.24622"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47684"
                        y3="-1.24752"
                        z3="0.00017"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47524"
                        y3="1.24724"
                        z3="-0.00041"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.83682"
                        y3="-1.40718"
                        z3="-0.00048"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.83695"
                        y3="1.40475"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.83779"
                        y3="-1.40522"
                        z3="0.00026"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.83599"
                        y3="1.4067"
                        z3="-0.00048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.51736"
                        y3="-2.73783"
                        z3="-0.00094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.51761"
                        y3="2.73534"
                        z3="0.00096"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.51925"
                        y3="-2.73541"
                        z3="0.00092"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.51573"
                        y3="2.73777"
                        z3="-0.00096"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.84705"
                        y3="-3.37714"
                        z3="-1.22533"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.84972"
                        y3="3.37318"
                        z3="1.22546"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.85165"
                        y3="-3.37313"
                        z3="1.22541"/>
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                        id="a20"
                        x3="-3.84534"
                        y3="3.37709"
                        z3="-1.22536"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.84354"
                        y3="-3.3798"
                        z3="1.22299"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.84146"
                        y3="3.37873"
                        z3="-1.22284"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.84359"
                        y3="-3.37852"
                        z3="-1.2229"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.84121"
                        y3="3.38011"
                        z3="1.22296"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.47588"
                        y3="-4.64255"
                        z3="-1.22501"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.47862"
                        y3="4.63855"
                        z3="1.22541"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-4.48133"
                        y3="-4.63811"
                        z3="1.22532"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.47339"
                        y3="4.64289"
                        z3="-1.22506"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.47237"
                        y3="-4.64521"
                        z3="1.22171"/>
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                        id="a30"
                        x3="4.47035"
                        y3="4.64412"
                        z3="-1.22129"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.47326"
                        y3="-4.64352"
                        z3="-1.22138"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-4.46925"
                        y3="4.64591"
                        z3="1.22166"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.78962"
                        y3="-5.27956"
                        z3="-0.00188"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.7900"
                        y3="5.2770"
                        z3="0.00243"/>
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                        id="a35"
                        x3="-4.79321"
                        y3="-5.27628"
                        z3="0.00233"/>
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                        id="a36"
                        x3="-4.78642"
                        y3="5.28027"
                        z3="-0.00195"/>
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                        x3="0.92478"
                        y3="-2.19454"
                        z3="-0.00071"/>
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                        id="a38"
                        x3="0.92487"
                        y3="2.19224"
                        z3="0.00066"/>
                  <atom elementType="H"
                        id="a39"
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                        y3="-2.19391"
                        z3="0.00062"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.92335"
                        y3="2.19287"
                        z3="-0.00074"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.60287"
                        y3="-2.88047"
                        z3="-2.17087"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.60732"
                        y3="2.87543"
                        z3="2.17089"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.60887"
                        y3="-2.87558"
                        z3="2.17084"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.6017"
                        y3="2.88013"
                        z3="-2.17089"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.5967"
                        y3="-2.88516"
                        z3="2.1689"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.59277"
                        y3="2.8852"
                        z3="-2.16885"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.59468"
                        y3="-2.88508"
                        z3="-2.1689"/>
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                        id="a48"
                        x3="-3.59442"
                        y3="2.88546"
                        z3="2.16888"/>
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                        id="a49"
                        x3="4.71979"
                        y3="-5.12953"
                        z3="-2.17582"/>
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                        id="a50"
                        x3="4.72438"
                        y3="5.1244"
                        z3="2.17632"/>
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                        id="a51"
                        x3="-4.72732"
                        y3="-5.12387"
                        z3="2.17622"/>
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                        id="a52"
                        x3="-4.71723"
                        y3="5.12987"
                        z3="-2.17588"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.71357"
                        y3="-5.13425"
                        z3="2.17216"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.70974"
                        y3="5.13426"
                        z3="-2.17162"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-4.71304"
                        y3="-5.13345"
                        z3="-2.17172"/>
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                        id="a56"
                        x3="-4.70991"
                        y3="5.13524"
                        z3="2.17209"/>
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                        id="a57"
                        x3="5.2775"
                        y3="-6.26079"
                        z3="-0.00225"/>
                  <atom elementType="H"
                        id="a58"
                        x3="5.27794"
                        y3="6.2582"
                        z3="0.00301"/>
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                        id="a59"
                        x3="-5.28175"
                        y3="-6.25719"
                        z3="0.00288"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.2737"
                        y3="6.2618"
                        z3="-0.00234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
               </bondArray>
               <formula concise="C 34 H 24 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.4937999999996</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/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,25,29,26,30,27,31,28,32,17,21,18,22,19,23,20,24,5,6,7,8,13,14,15,16,3,4,9,10,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:60SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s11;s12;s13;s14;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/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-7104.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=000142611-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">000142611</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">32 32 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 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="60">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="60">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000070 0.000015 0.015916 0.004888</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">-1.719732e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3570.7332794801</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">984</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">130</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">60</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C34H24S2</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="S"
                                 id="a1"
                                 x3="4.015817"
                                 y3="0.00015"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.015817"
                                 y3="0.0001"
                                 z3="-0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.711283"
                                 y3="-0.000832"
                                 z3="-0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.711283"
                                 y3="-0.000848"
                                 z3="-0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.476413"
                                 y3="-1.248005"
                                 z3="-0.000421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.475658"
                                 y3="1.246753"
                                 z3="0.000172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.476398"
                                 y3="-1.24803"
                                 z3="0.000157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.475673"
                                 y3="1.246729"
                                 z3="-0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.837313"
                                 y3="-1.406169"
                                 z3="-0.000501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.836462"
                                 y3="1.405754"
                                 z3="0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.837297"
                                 y3="-1.406208"
                                 z3="0.000239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.836478"
                                 y3="1.405716"
                                 z3="-0.000494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.518324"
                                 y3="-2.736586"
                                 z3="-0.00096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.516651"
                                 y3="2.736591"
                                 z3="0.000942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.518289"
                                 y3="-2.736635"
                                 z3="0.000904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.516685"
                                 y3="2.736543"
                                 z3="-0.000976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.848236"
                                 y3="-3.375775"
                                 z3="-1.225348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.848535"
                                 y3="3.374546"
                                 z3="1.225442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.850464"
                                 y3="-3.374467"
                                 z3="1.225389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.84652"
                                 y3="3.375751"
                                 z3="-1.225375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.844733"
                                 y3="-3.378432"
                                 z3="1.222973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.840272"
                                 y3="3.380089"
                                 z3="-1.222862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.842403"
                                 y3="-3.379854"
                                 z3="-1.222916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.842391"
                                 y3="3.37877"
                                 z3="1.222944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.477518"
                                 y3="-4.640962"
                                 z3="-1.225024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.476992"
                                 y3="4.640139"
                                 z3="1.225394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-4.479702"
                                 y3="-4.639672"
                                 z3="1.225308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.475021"
                                 y3="4.641326"
                                 z3="-1.225079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.474008"
                                 y3="-4.643627"
                                 z3="1.221696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.468716"
                                 y3="4.6457"
                                 z3="-1.22131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.471629"
                                 y3="-4.645077"
                                 z3="-1.221396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-4.470884"
                                 y3="4.644353"
                                 z3="1.22164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.791473"
                                 y3="-5.27786"
                                 z3="-0.001901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.788149"
                                 y3="5.278692"
                                 z3="0.002416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.791352"
                                 y3="-5.277952"
                                 z3="0.002313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-4.78827"
                                 y3="5.278601"
                                 z3="-0.001971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.925548"
                                 y3="-2.194201"
                                 z3="-0.000727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.924102"
                                 y3="2.192581"
                                 z3="0.00064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.925526"
                                 y3="-2.194222"
                                 z3="0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.924122"
                                 y3="2.192558"
                                 z3="-0.000753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.603885"
                                 y3="-2.87919"
                                 z3="-2.170887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.606309"
                                 y3="2.87671"
                                 z3="2.170869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.607858"
                                 y3="-2.876839"
                                 z3="2.170828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.602708"
                                 y3="2.87888"
                                 z3="-2.170902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.59771"
                                 y3="-2.88388"
                                 z3="2.168881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.591756"
                                 y3="2.886476"
                                 z3="-2.16887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.593663"
                                 y3="-2.88633"
                                 z3="-2.168912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.595431"
                                 y3="2.884206"
                                 z3="2.168863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.721592"
                                 y3="-5.127854"
                                 z3="-2.175832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.72258"
                                 y3="5.126074"
                                 z3="2.176302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.725513"
                                 y3="-5.125518"
                                 z3="2.176204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.719035"
                                 y3="5.128228"
                                 z3="-2.175897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.715379"
                                 y3="-5.132577"
                                 z3="2.172139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.707937"
                                 y3="5.135923"
                                 z3="-2.17164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-4.71123"
                                 y3="-5.135089"
                                 z3="-2.17174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-4.711713"
                                 y3="5.133592"
                                 z3="2.172071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="5.2797"
                                 y3="-6.258922"
                                 z3="-0.002268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.275741"
                                 y3="6.260071"
                                 z3="0.002994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.279547"
                                 y3="-6.25903"
                                 z3="0.002867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-5.275895"
                                 y3="6.259962"
                                 z3="-0.00236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a30" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a23 a31" order="S"/>
                           <bond atomRefs2="a23 a47" order="S"/>
                           <bond atomRefs2="a24 a32" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a25 a33" order="S"/>
                           <bond atomRefs2="a25 a49" order="S"/>
                           <bond atomRefs2="a26 a34" order="S"/>
                           <bond atomRefs2="a26 a50" order="S"/>
                           <bond atomRefs2="a27 a35" order="S"/>
                           <bond atomRefs2="a27 a51" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a55" order="S"/>
                           <bond atomRefs2="a32 a36" order="S"/>
                           <bond atomRefs2="a32 a56" order="S"/>
                           <bond atomRefs2="a33 a57" order="S"/>
                           <bond atomRefs2="a34 a58" order="S"/>
                           <bond atomRefs2="a35 a59" order="S"/>
                           <bond atomRefs2="a36 a60" order="S"/>
                        </bondArray>
                        <formula concise="C 34 H 24 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">472.4937999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,25,29,26,30,27,31,28,32,17,21,18,22,19,23,20,24,5,6,7,8,13,14,15,16,3,4,9,10,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:60SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s11;s12;s13;s14;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0863814 0.0689088 0.0405687</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= 37128 NPrTT= 188404 LenC2= 27271 LenP2D= 77949.</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= 424 RedAO= T EigKep= 7.50D-04 NBF= 424</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 424 1.00D-06 EigRej= -1.00D+00 NBFU= 424</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= 386 388 390 390 390 MxSgAt= 60 MxSgA2= 60.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.55182388281</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.59175771478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039933831969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.89665646996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.304898755187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2103.15111374594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.745542724027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.08236659324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.931252847306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13570252298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053335929734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13710493744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001402414466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13733160732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000226669876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13736253260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030925278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13775377787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000391245269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782149422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067716353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13781711707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004377149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782193456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004817492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782209302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782209455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782209910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2104.13782209904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000064</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">-2104.13782210</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.094922640539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.206871645604e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.298922713917e+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=      563782 IEndB=      563782 NGot=   402653184 MDV=   402286243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402286243 LenY=   402106026</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    60.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     61 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652156 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 4.36D+03 6.29D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 2.90D+03 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 7.79D+00 2.94D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">180 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 1.43D-02 1.13D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">162 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 2.12D-06 1.15D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 3.24D-10 1.45D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 2.50D-14 1.47D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.14D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 923 with 183 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 486.68 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">609.321 0.001 544.990 0.013 0.004 305.728</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1548.919 0.005 895.329 0.033 0.011 666.454</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">PT12609.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T20:33:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-88.10396 -88.10396 -9.94064 -9.94062 -9.94062 -9.94061 -9.92463 -9.92463 -9.92463 -9.92462 -9.91679 -9.91653 -9.91120 -9.91119 -9.91119 -9.91119 -9.91100 -9.91099 -9.91098 -9.91096 -9.91090 -9.91090 -9.91090 -9.91090 -9.91087 -9.91086 -9.91086 -9.91085 -9.91045 -9.91045 -9.91045 -9.91045 -9.91040 -9.91040 -9.91039 -9.91039 -7.70529 -7.70528 -5.72797 -5.72797 -5.72278 -5.72278 -5.71581 -5.71581 -0.80061 -0.79526 -0.78464 -0.78459 -0.77335 -0.76402 -0.72868 -0.72329 -0.72095 -0.68329 -0.67799 -0.67799 -0.67798 -0.67798 -0.67600 -0.66822 -0.66264 -0.65524 -0.60631 -0.57983 -0.57215 -0.56245 -0.55014 -0.54892 -0.54892 -0.54873 -0.54873 -0.51969 -0.51751 -0.50722 -0.48311 -0.46650 -0.46338 -0.45674 -0.45674 -0.44034 -0.43108 -0.41826 -0.41532 -0.41228 -0.40999 -0.40851 -0.40820 -0.40666 -0.40665 -0.39842 -0.39422 -0.38383 -0.38331 -0.37666 -0.37662 -0.37650 -0.37650 -0.37645 -0.35800 -0.34061 -0.33927 -0.32955 -0.32915 -0.32328 -0.32229 -0.32065 -0.31694 -0.31349 -0.30958 -0.30755 -0.30750 -0.30544 -0.29990 -0.29871 -0.29748 -0.28955 -0.27959 -0.26436 -0.24279 -0.23787 -0.23304 -0.23203 -0.23197 -0.22995 -0.22989 -0.22989 -0.22397 -0.22348 -0.21899 -0.13957</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="294">-0.07279 -0.05554 -0.05521 -0.05466 -0.04492 -0.04094 -0.04054 -0.04035 -0.04005 -0.03828 -0.02803 0.00291 0.01608 0.03120 0.04707 0.05427 0.08236 0.09120 0.09143 0.09272 0.09595 0.09615 0.09807 0.11122 0.11419 0.11562 0.12228 0.12307 0.12829 0.12962 0.13244 0.13396 0.13798 0.13902 0.13913 0.13970 0.14259 0.14781 0.15254 0.15350 0.15449 0.15497 0.15569 0.16130 0.17810 0.18346 0.19219 0.19475 0.20070 0.20245 0.20443 0.20925 0.21059 0.21066 0.21179 0.21265 0.21612 0.22520 0.24093 0.24698 0.24897 0.25440 0.25497 0.26005 0.26100 0.26194 0.26549 0.26762 0.27214 0.27543 0.28054 0.28220 0.28560 0.28578 0.28675 0.29155 0.29566 0.30107 0.30383 0.30577 0.30735 0.30775 0.31587 0.32656 0.32698 0.32732 0.32874 0.32881 0.33182 0.33752 0.34688 0.34859 0.35428 0.35440 0.35447 0.35452 0.35484 0.35753 0.36095 0.36288 0.36295 0.36382 0.36685 0.37350 0.37723 0.38400 0.38427 0.38888 0.39218 0.39661 0.39809 0.39900 0.40052 0.40157 0.40514 0.40680 0.40745 0.41018 0.41295 0.41747 0.41951 0.42300 0.42509 0.42551 0.42634 0.42844 0.42897 0.44068 0.44143 0.45247 0.45734 0.45755 0.45804 0.45838 0.46070 0.46304 0.46846 0.49193 0.49793 0.50697 0.51012 0.51124 0.51785 0.52105 0.52690 0.52703 0.53560 0.53955 0.55297 0.55506 0.56091 0.57310 0.57577 0.58106 0.58844 0.59315 0.60079 0.60384 0.60662 0.60876 0.61084 0.61617 0.62003 0.62158 0.63008 0.63157 0.63195 0.63223 0.63431 0.63668 0.63908 0.64203 0.66928 0.66978 0.67290 0.68935 0.69713 0.69788 0.70129 0.70562 0.72873 0.72874 0.73196 0.73242 0.73256 0.73351 0.77947 0.79979 0.82147 0.82773 0.83601 0.88028 0.89315 0.89994 0.90888 0.91070 0.91170 0.91255 0.91909 0.91916 0.91940 0.93358 0.94003 0.94330 0.94384 0.96454 0.96583 0.96765 0.99378 1.00844 1.02650 1.03031 1.03296 1.03353 1.03612 1.04884 1.08358 1.09696 1.10214 1.10229 1.10231 1.11857 1.14041 1.14316 1.14961 1.15017 1.15884 1.16029 1.19659 1.19865 1.19946 1.23170 1.23632 1.23714 1.24334 1.25352 1.29374 1.29589 1.29616 1.29858 1.32080 1.32165 1.33381 1.35999 1.48626 1.48911 1.49028 1.49158 1.53172 1.57055 5.12943 5.13349 5.13593 5.14337 5.29436 5.33898 7.53644 7.58486 22.25791 22.35406 22.36394 22.41155 22.44939 22.50696 22.51409 22.54164 22.54470 22.54770 22.54856 22.54862 22.54884 22.57574 22.60462 22.60548 22.61817 22.64995 22.65073 22.66044 22.66358 22.66499 22.66814 22.66830 22.67586 22.75512 22.75602 22.76884 22.77243 22.77445 22.77480 22.78032 22.80340 22.82019 191.80733 191.86541</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="60">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="60">S S 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 C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="60">0.191914 0.191913 0.345426 0.345426 -0.244516 -0.244092 -0.244518 -0.244091 -0.344843 -0.345205 -0.344843 -0.345203 0.308069 0.308082 0.308075 0.308076 -0.355522 -0.355476 -0.355481 -0.355513 -0.355585 -0.355625 -0.355628 -0.355586 -0.225732 -0.225723 -0.225714 -0.225739 -0.225759 -0.225788 -0.225777 -0.225771 -0.235832 -0.235832 -0.235832 -0.235832 0.225774 0.225626 0.225775 0.225626 0.249034 0.249037 0.249037 0.249034 0.249023 0.249020 0.249020 0.249022 0.228660 0.228659 0.228660 0.228659 0.228659 0.228658 0.228659 0.228658 0.229945 0.229944 0.229945 0.229944</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S 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 C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.191914 0.191913 0.345426 0.345426 -0.018742 -0.018466 -0.018743 -0.018465 -0.344843 -0.345205 -0.344843 -0.345203 0.308069 0.308082 0.308075 0.308076 -0.106488 -0.106440 -0.106444 -0.106479 -0.106562 -0.106606 -0.106608 -0.106564 0.002928 0.002936 0.002946 0.002920 0.002900 0.002870 0.002882 0.002887 -0.005887 -0.005888 -0.005887 -0.005888</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.95591665e-07 -1.52371000e-04 3.54874622e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.09321305e+02 5.53766901e-04 5.44989580e+02 1.29867517e-02 3.85418666e-03 3.05727605e+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">-53.0602 -50.1435 -45.2885 -45.2105 -0.0016 -0.0009 -0.0007 2.5009 3.5530</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="174">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                  <atom elementType="H"
                        id="a59"
                        x3="-5.281748"
                        y3="-6.257186"
                        z3="0.002884"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-5.273696"
                        y3="6.261804"
                        z3="-0.002343"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a47" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a25 a49" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a50" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a51" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a55" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a33 a57" order="S"/>
                  <bond atomRefs2="a34 a58" order="S"/>
                  <bond atomRefs2="a35 a59" order="S"/>
                  <bond atomRefs2="a36 a60" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">472.4937999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,34,35,36,25,29,26,30,27,31,28,32,17,21,18,22,19,23,20,24,5,6,7,8,13,14,15,16,3,4,9,10,11,12,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3/rA:60SSC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s1s6;s2s7;s2s8;s9;s10;s11;s12;s13;s14;s15;s16;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s29;s26s30;s27s31;s28s32;s5;s6;s7;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
