<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223353</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-3.03192"
                        y3="0.18165"
                        z3="-0.74442"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.84982"
                        y3="-2.06275"
                        z3="1.46921"/>
                  <atom elementType="S"
                        id="a3"
                        x3="1.90647"
                        y3="2.06301"
                        z3="-1.46929"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.08862"
                        y3="-0.18157"
                        z3="0.74422"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.79307"
                        y3="2.00773"
                        z3="-1.68437"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.84975"
                        y3="-2.00735"
                        z3="1.68445"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.69803"
                        y3="3.23795"
                        z3="0.98146"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.41114"
                        y3="-2.26181"
                        z3="-1.4123"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.4682"
                        y3="2.26189"
                        z3="1.41189"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.75488"
                        y3="-3.23777"
                        z3="-0.98146"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.14635"
                        y3="3.10404"
                        z3="-0.62315"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-4.8478"
                        y3="-1.54762"
                        z3="0.66841"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.90438"
                        y3="1.54765"
                        z3="-0.6689"/>
                  <atom elementType="O"
                        id="a14"
                        x3="3.20268"
                        y3="-3.10401"
                        z3="0.62264"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.35112"
                        y3="0.08528"
                        z3="-0.26935"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.87857"
                        y3="-0.90891"
                        z3="0.57808"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.93525"
                        y3="0.90915"
                        z3="-0.57816"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.40779"
                        y3="-0.08503"
                        z3="0.26925"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.45103"
                        y3="1.00593"
                        z3="-0.8461"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.50768"
                        y3="-1.00567"
                        z3="0.84605"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.79868"
                        y3="1.09899"
                        z3="0.60811"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.83367"
                        y3="-2.88201"
                        z3="0.1975"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.89042"
                        y3="2.88215"
                        z3="-0.19759"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.85517"
                        y3="-1.0989"
                        z3="-0.60845"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.80167"
                        y3="2.53314"
                        z3="0.22349"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.08798"
                        y3="-2.12247"
                        z3="-0.07687"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.14476"
                        y3="2.12256"
                        z3="0.07654"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.85821"
                        y3="-2.53304"
                        z3="-0.2238"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.83036"
                        y3="0.68669"
                        z3="0.77849"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.30083"
                        y3="0.92596"
                        z3="1.59049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.2506"
                        y3="-3.06268"
                        z3="-0.73387"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.08434"
                        y3="-3.89788"
                        z3="0.58737"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.30747"
                        y3="3.06272"
                        z3="0.73388"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.14104"
                        y3="3.89808"
                        z3="-0.58731"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.88681"
                        y3="-0.68662"
                        z3="-0.77903"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.35711"
                        y3="-0.9259"
                        z3="-1.59073"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.79062"
                        y3="2.24461"
                        z3="-1.64946"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.84722"
                        y3="-2.24452"
                        z3="1.64923"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.72183"
                        y3="4.2092"
                        z3="0.74939"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.26353"
                        y3="-1.81575"
                        z3="-1.65602"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.3206"
                        y3="1.81577"
                        z3="1.65545"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.77872"
                        y3="-4.20901"
                        z3="-0.74937"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C14H14O10S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.4037999999998</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/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/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-13074.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=000223353.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000223353</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 32 32 16 16 16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 18 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 21 16 22 17 23 18 24 19 37 20 38 25 39 26 40 27 41 28 42 25 26 27 28 16 19 20 18 19 20 25 29 30 26 31 32 27 33 34 28 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.7493 1.8052 1.7518 1.8045 1.7518 1.8045 1.7493 1.8052 1.3503 1.0259 1.3503 1.0259 1.3692 0.9989 1.381 0.9924 1.381 0.9924 1.3692 0.9989 1.2133 1.2096 1.2096 1.2133 1.3892 1.4108 1.4152 1.3892 1.4152 1.4108 1.4848 1.124 1.1148 1.4918 1.1136 1.1166 1.4918 1.1136 1.1166 1.4848 1.124 1.1148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">15 16 17 18 19 20 25 26 27 28 1 1 16 2 2 15 3 3 18 4 4 17 5 5 15 6 6 16 1 1 1 25 25 29 2 2 2 26 26 31 3 3 3 27 27 33 4 4 4 28 28 35 7 7 11 8 8 12 9 9 13 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 6 7 8 9 10 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">21 22 23 24 37 38 39 40 41 42 16 19 19 15 20 20 18 19 19 17 20 20 15 17 17 16 18 18 25 29 30 29 30 30 26 31 32 31 32 32 27 33 34 33 34 34 28 35 36 35 36 36 11 21 21 12 22 22 13 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">103.4524 104.0533 104.0525 103.4501 113.3599 113.3593 112.7999 113.1478 113.1483 112.7999 122.1365 117.7772 119.9584 126.3767 113.6861 119.8438 126.3778 113.6854 119.8435 122.1387 117.7752 119.9584 125.1924 114.6073 120.1927 114.6092 125.1906 120.1926 107.3134 108.4837 113.0588 113.0602 112.2753 102.673 110.9079 112.1853 106.8211 111.6547 109.7956 105.1871 110.906 112.187 106.8235 111.6553 109.7967 105.1833 107.3112 108.4854 113.0575 113.0609 112.2748 102.6749 119.8443 110.8007 129.355 119.7847 108.8581 131.0548 119.785 108.8586 131.0543 119.8444 110.8006 129.355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">21 21 15 15 15 22 22 16 16 16 23 23 17 17 17 24 24 18 18 18 37 37 38 38 39 39 40 40 41 41 42 42 1 1 19 19 1 1 16 16 2 2 15 15 3 3 19 19 3 3 18 18 4 4 17 17 1 1 29 29 30 30 2 2 31 31 32 32 3 3 33 33 34 34 4 4 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">15 15 21 21 21 16 16 22 22 22 17 17 23 23 23 18 18 24 24 24 19 19 20 20 25 25 26 26 27 27 28 28 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">16 19 25 29 30 15 20 26 31 32 18 19 27 33 34 17 20 28 35 36 15 17 16 18 11 21 12 22 13 23 14 24 2 20 2 20 5 17 5 17 6 18 6 18 4 20 4 20 5 15 5 15 6 16 6 16 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 10 14 10 14 10 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">84.9396 -99.1782 93.4741 -144.0593 -30.8741 56.2025 -127.3454 -86.8747 38.7442 153.506 -56.197 127.3493 86.8791 -38.7403 -153.4999 -84.9346 99.1791 -93.4822 144.0507 30.8629 18.3435 -162.6585 162.6315 -18.3746 -0.1806 179.775 2.8288 177.1924 -2.8283 -177.1948 0.1809 -179.7739 -8.7889 174.9571 175.4164 -0.8376 3.8128 -175.1333 179.7883 0.8422 3.179 -175.8698 179.886 0.8372 8.7818 -175.4193 -174.9625 0.8364 -3.1847 175.8679 -179.8933 -0.8407 -3.7996 175.1421 -179.7794 -0.8376 161.9879 -18.0619 42.4086 -137.6412 -73.1893 106.7609 146.7748 -39.7157 20.8595 -165.631 -95.4023 78.1072 -146.7839 39.7032 -20.8674 165.6197 95.3907 -78.1222 -161.9597 18.091 -42.3794 137.6713 73.221 -106.7282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">252</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">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 112254 LenC2= 17684 LenP2D= 51531.</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= 340 RedAO= T EigKep= 1.66D-04 NBF= 340</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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 32 out of a maximum of 196</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="120">0.00025 0.00254 0.00805 0.00826 0.00830 0.01182 0.01463 0.01537 0.01740 0.01791 0.01830 0.01847 0.01887 0.01941 0.01960 0.01980 0.01997 0.02044 0.02092 0.02101 0.02147 0.02226 0.03205 0.03318 0.03934 0.04041 0.04200 0.04560 0.04744 0.05591 0.06165 0.06245 0.06337 0.06462 0.06715 0.07296 0.07375 0.07436 0.07756 0.11442 0.11630 0.11717 0.11923 0.14354 0.14422 0.14988 0.15188 0.15989 0.16001 0.16005 0.16101 0.19784 0.19933 0.21207 0.22570 0.22777 0.22976 0.23554 0.24471 0.24614 0.24927 0.24962 0.24977 0.24995 0.24998 0.24999 0.25095 0.25146 0.25184 0.25334 0.25529 0.25771 0.25913 0.26113 0.26758 0.26886 0.28458 0.29155 0.30167 0.30946 0.31169 0.31236 0.31356 0.31931 0.31969 0.32104 0.32148 0.32267 0.32294 0.33167 0.33581 0.34015 0.34042 0.37757 0.38234 0.40323 0.41706 0.44130 0.44430 0.45217 0.47242 0.47775 0.47886 0.48078 0.48921 0.49043 0.49080 0.49630 0.50180 0.50927 0.55118 0.55481 0.61991 0.67458 0.82772 0.85885 0.90680 0.99008 0.99430 1.00404</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.24141250D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00148693 0.00000136 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000077 0.00000022 0.00000022</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">3.48984 3.54919 3.48022 3.56863 3.48025 3.56874 3.48981 3.54915 2.61678 1.90062 2.61678 1.90062 2.62494 1.88254 2.65240 1.88150 2.65241 1.88150 2.62496 1.88254 2.37153 2.35712 2.35712 2.37152 2.67904 2.70106 2.69366 2.67905 2.69367 2.70106 2.86329 2.08372 2.08565 2.87142 2.07822 2.08644 2.87143 2.07819 2.08647 2.86332 2.08371 2.08566 1.75912 1.79365 1.79380 1.75917 1.92239 1.92232 1.91928 1.90802 1.90800 1.91926 2.11318 2.04942 2.11713 2.14726 2.04512 2.08785 2.14727 2.04509 2.08785 2.11324 2.04936 2.11713 2.13853 2.06736 2.07727 2.06735 2.13853 2.07727 1.94903 1.86986 1.89472 1.93671 1.94710 1.86257 1.98416 1.90916 1.86393 1.91665 1.90175 1.88513 1.98414 1.90920 1.86379 1.91664 1.90181 1.88520 1.94901 1.86982 1.89476 1.93669 1.94714 1.86256 2.12809 1.93706 2.21804 2.13418 1.89894 2.24940 2.13414 1.89890 2.24931 2.12809 1.93705 2.21805 1.40157 -1.82807 1.38717 -2.77202 -0.76664 1.15216 -2.07244 -2.00953 0.13978 2.17576 -1.15188 2.07300 2.00989 -0.13942 -2.17542 -1.40181 1.82778 -1.38726 2.77200 0.76662 0.47570 -2.65729 2.65752 -0.47523 -0.00854 3.13321 0.00698 3.11250 -0.00901 -3.11010 0.00782 -3.13238 -0.22332 3.00323 3.00975 -0.04688 0.14346 -3.00679 -3.08639 0.04655 0.13447 -3.01565 -3.08719 0.04588 0.22358 -3.00944 -3.00325 0.04692 -0.13438 3.01551 3.08753 -0.04577 -0.14379 3.00669 3.08601 -0.04670 3.03804 -0.10339 0.95313 -2.18830 -1.12131 2.02045 3.04354 -0.13724 0.89833 -2.28244 -1.16323 1.93918 -3.04635 0.13923 -0.90111 2.28447 1.16057 -1.93704 -3.03921 0.10387 -0.95437 2.18871 1.12008 -2.02003</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">0.00008 -0.00002 0.00007 -0.00005 0.00004 -0.00008 0.00010 0.00001 -0.00005 -0.00005 -0.00006 -0.00003 -0.00005 0.00000 0.00005 0.00001 0.00006 0.00001 -0.00006 0.00000 0.00011 0.00004 0.00007 0.00011 -0.00002 -0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00004 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00003 -0.00009 -0.00002 -0.00011 -0.00006 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00009 -0.00009 0.00000 0.00006 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00004 0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00003 0.00004 -0.00005 0.00004 -0.00004 0.00005 -0.00007 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00006 -0.00004 0.00005 -0.00005 0.00004 -0.00006 0.00004 -0.00005 0.00003 -0.00005 0.00006 -0.00003 0.00008 -0.00005 0.00007 -0.00006 0.00005 -0.00008 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="186">-0.00001 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00004 -0.00004 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00004 0.00005 0.00003 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00017 -0.00007 0.00003 -0.00017 0.00007 0.00006 -0.00001 -0.00004 -0.00005 0.00000 0.00009 -0.00012 0.00004 0.00012 -0.00007 -0.00005 0.00016 -0.00011 -0.00007 0.00014 -0.00016 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00010 0.00001 0.00009 -0.00001 0.00005 -0.00004 0.00004 0.00011 -0.00018 0.00001 0.00001 0.00001 0.00009 0.00009 -0.00017 0.00008 -0.00011 0.00001 -0.00005 -0.00002 0.00007 0.00003 0.00001 -0.00005 0.00007 0.00000 -0.00007 0.00001 0.00001 -0.00007 0.00005 0.00004 -0.00001 0.00005 -0.00001 -0.00004 -0.00025 -0.00011 0.00003 -0.00004 -0.00003 -0.00022 -0.00016 0.00173 0.00185 0.00182 -0.00027 -0.00006 -0.00071 -0.00094 -0.00091 0.00046 0.00009 0.00056 0.00056 0.00058 0.00023 0.00025 -0.00028 -0.00008 0.00094 -0.00093 0.00035 -0.00100 0.00115 -0.00073 -0.00024 0.00014 0.00035 0.00029 0.00021 0.00015 -0.00028 -0.00030 -0.00014 -0.00016 -0.00004 -0.00023 0.00002 -0.00017 -0.00039 -0.00002 -0.00060 -0.00022 -0.00001 0.00001 0.00017 0.00020 0.00039 0.00058 0.00001 0.00021 0.00164 -0.00035 0.00169 -0.00029 0.00171 -0.00027 -0.00151 -0.00298 -0.00169 -0.00316 -0.00171 -0.00318 0.00343 0.00139 0.00367 0.00163 0.00366 0.00162 -0.00080 -0.00039 -0.00083 -0.00041 -0.00086 -0.00045</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="186">0.00026 -0.00001 0.00021 -0.00034 0.00018 -0.00041 0.00028 0.00002 -0.00014 -0.00002 -0.00014 -0.00003 -0.00016 0.00001 0.00012 0.00003 0.00011 0.00003 -0.00017 0.00001 0.00009 -0.00003 -0.00002 0.00010 -0.00014 -0.00003 0.00004 -0.00016 0.00001 0.00001 -0.00011 0.00001 0.00007 0.00003 0.00006 -0.00002 0.00002 0.00010 -0.00004 -0.00017 0.00002 0.00006 -0.00006 -0.00008 -0.00019 -0.00011 -0.00024 -0.00010 0.00001 -0.00007 -0.00005 0.00001 0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00005 0.00000 0.00000 0.00007 -0.00005 0.00006 -0.00002 -0.00002 0.00007 -0.00005 0.00002 0.00003 -0.00005 0.00010 0.00010 -0.00015 0.00012 -0.00008 -0.00009 -0.00005 0.00009 0.00049 -0.00043 -0.00004 -0.00003 -0.00005 0.00007 0.00053 -0.00044 -0.00001 -0.00007 0.00004 0.00016 -0.00015 0.00009 -0.00005 -0.00008 -0.00009 0.00016 -0.00007 -0.00009 0.00002 0.00006 -0.00008 0.00004 0.00008 -0.00005 0.00018 -0.00013 -0.00001 0.00022 0.00038 0.00065 0.00052 -0.00089 -0.00055 -0.00221 -0.00274 -0.00247 0.00101 0.00009 0.00185 0.00241 0.00217 0.00003 0.00018 -0.00060 -0.00084 -0.00074 0.00049 0.00075 -0.00065 -0.00093 0.00004 -0.00033 0.00055 0.00039 -0.00007 -0.00109 -0.00006 0.00031 0.00060 0.00026 0.00036 0.00002 0.00003 -0.00023 0.00027 0.00000 -0.00065 -0.00038 -0.00033 -0.00006 -0.00084 -0.00100 0.00009 -0.00006 0.00064 0.00090 -0.00023 0.00002 0.00021 -0.00006 0.00037 0.00009 0.00007 -0.00032 -0.00020 -0.00059 -0.00012 -0.00050 0.00419 0.00402 0.00443 0.00425 0.00475 0.00457 -0.00342 -0.00452 -0.00370 -0.00481 -0.00406 -0.00516 -0.00004 0.00035 0.00025 0.00064 0.00017 0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">0.00025 -0.00004 0.00018 -0.00037 0.00018 -0.00043 0.00025 -0.00001 -0.00010 -0.00006 -0.00011 -0.00005 -0.00015 0.00000 0.00012 0.00002 0.00011 0.00002 -0.00016 0.00000 0.00013 0.00001 0.00003 0.00013 -0.00013 -0.00001 0.00003 -0.00013 0.00001 0.00002 -0.00011 0.00001 0.00007 0.00006 0.00003 0.00000 0.00005 0.00006 -0.00004 -0.00015 0.00002 0.00006 -0.00023 -0.00015 -0.00016 -0.00028 -0.00017 -0.00004 0.00000 -0.00011 -0.00010 0.00001 0.00013 -0.00014 0.00004 0.00009 -0.00007 0.00000 0.00016 -0.00011 0.00001 0.00008 -0.00010 0.00004 -0.00003 0.00006 -0.00003 0.00003 0.00001 -0.00004 0.00000 0.00011 -0.00007 0.00011 -0.00003 -0.00013 -0.00001 0.00020 0.00030 -0.00042 -0.00003 -0.00002 0.00003 0.00016 0.00037 -0.00036 -0.00012 -0.00007 0.00000 0.00014 -0.00009 0.00012 -0.00004 -0.00013 -0.00002 0.00016 -0.00014 -0.00008 0.00003 -0.00001 -0.00003 0.00008 0.00007 0.00000 0.00017 -0.00017 -0.00026 0.00011 0.00041 0.00061 0.00049 -0.00110 -0.00071 -0.00049 -0.00089 -0.00065 0.00074 0.00003 0.00114 0.00147 0.00127 0.00049 0.00027 -0.00004 -0.00028 -0.00016 0.00071 0.00100 -0.00093 -0.00101 0.00098 -0.00126 0.00090 -0.00061 0.00108 -0.00182 -0.00031 0.00045 0.00094 0.00054 0.00056 0.00017 -0.00025 -0.00054 0.00013 -0.00016 -0.00069 -0.00061 -0.00031 -0.00023 -0.00124 -0.00101 -0.00051 -0.00029 0.00064 0.00091 -0.00006 0.00022 0.00060 0.00052 0.00038 0.00030 0.00170 -0.00067 0.00149 -0.00088 0.00160 -0.00078 0.00268 0.00104 0.00274 0.00110 0.00303 0.00139 0.00001 -0.00314 -0.00003 -0.00318 -0.00040 -0.00354 -0.00084 -0.00003 -0.00058 0.00022 -0.00069 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">3.49008 3.54915 3.48040 3.56826 3.48042 3.56831 3.49006 3.54914 2.61668 1.90056 2.61668 1.90057 2.62480 1.88254 2.65252 1.88152 2.65252 1.88152 2.62480 1.88254 2.37166 2.35714 2.35715 2.37166 2.67891 2.70106 2.69369 2.67893 2.69369 2.70108 2.86319 2.08373 2.08572 2.87148 2.07825 2.08643 2.87148 2.07824 2.08643 2.86317 2.08373 2.08572 1.75889 1.79350 1.79364 1.75888 1.92222 1.92229 1.91928 1.90791 1.90791 1.91927 2.11331 2.04928 2.11718 2.14735 2.04505 2.08785 2.14743 2.04498 2.08785 2.11333 2.04926 2.11717 2.13850 2.06741 2.07724 2.06738 2.13854 2.07723 1.94903 1.86997 1.89465 1.93681 1.94707 1.86244 1.98415 1.90936 1.86424 1.91623 1.90172 1.88510 1.98418 1.90935 1.86416 1.91628 1.90169 1.88513 1.94900 1.86996 1.89467 1.93681 1.94709 1.86243 2.12807 1.93722 2.21790 2.13410 1.89897 2.24939 2.13411 1.89897 2.24937 2.12809 1.93722 2.21787 1.40131 -1.82796 1.38758 -2.77141 -0.76615 1.15106 -2.07316 -2.01002 0.13889 2.17510 -1.15113 2.07303 2.01103 -0.13795 -2.17416 -1.40132 1.82805 -1.38730 2.77171 0.76646 0.47641 -2.65629 2.65659 -0.47624 -0.00756 3.13195 0.00788 3.11189 -0.00793 -3.11192 0.00751 -3.13193 -0.22238 3.00378 3.01031 -0.04672 0.14321 -3.00733 -3.08626 0.04639 0.13377 -3.01626 -3.08750 0.04565 0.22234 -3.01046 -3.00377 0.04663 -0.13375 3.01642 3.08747 -0.04555 -0.14318 3.00721 3.08638 -0.04640 3.03974 -0.10406 0.95462 -2.18919 -1.11971 2.01967 3.04622 -0.13620 0.90107 -2.28134 -1.16020 1.94057 -3.04634 0.13609 -0.90115 2.28129 1.16017 -1.94058 -3.04004 0.10383 -0.95495 2.18893 1.11939 -2.01992</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">0.000112 0.000037 0.007365 0.001487</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.123432e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 15 15 16 17 17 18 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">15 21 16 22 17 23 18 24 19 37 20 38 25 39 26 40 27 41 28 42 25 26 27 28 16 19 20 18 19 20 25 29 30 26 31 32 27 33 34 28 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.8467 1.8782 1.8417 1.8884 1.8417 1.8885 1.8467 1.8781 1.3847 1.0058 1.3847 1.0058 1.3891 0.9962 1.4036 0.9956 1.4036 0.9956 1.3891 0.9962 1.255 1.2473 1.2473 1.255 1.4177 1.4293 1.4254 1.4177 1.4254 1.4293 1.5152 1.1027 1.1037 1.5195 1.0997 1.1041 1.5195 1.0997 1.1041 1.5152 1.1027 1.1037</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">15 16 17 18 19 20 25 26 27 28 1 1 16 2 2 15 3 3 18 4 4 17 5 5 15 6 6 16 1 1 1 25 25 29 2 2 2 26 26 31 3 3 3 27 27 33 4 4 4 28 28 35 7 7 11 8 8 12 9 9 13 10 10 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 2 3 4 5 6 7 8 9 10 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">21 22 23 24 37 38 39 40 41 42 16 19 19 15 20 20 18 19 19 17 20 20 15 17 17 16 18 18 25 29 30 29 30 30 26 31 32 31 32 32 27 33 34 33 34 34 28 35 36 35 36 36 11 21 21 12 22 22 13 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">100.7901 102.7686 102.7772 100.7928 110.1449 110.141 109.9665 109.3214 109.3205 109.9658 121.0762 117.4232 121.3029 123.0289 117.1767 119.625 123.0297 117.175 119.6248 121.0799 117.4199 121.3027 122.5288 118.4508 119.0187 118.4504 122.5289 119.0188 111.6712 107.1351 108.5594 110.965 111.5606 106.7172 113.6838 109.3866 106.7955 109.816 108.9622 108.0098 113.6831 109.3889 106.7874 109.8152 108.9657 108.0137 111.6698 107.133 108.5619 110.964 111.5628 106.7169 121.9304 110.9854 127.0842 122.2796 108.8011 128.881 122.2772 108.7988 128.8757 121.9306 110.9847 127.0846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">21 21 15 15 15 22 22 16 16 16 23 23 17 17 17 24 24 18 18 18 37 37 38 38 39 39 40 40 41 41 42 42 1 1 19 19 1 1 16 16 2 2 15 15 3 3 19 19 3 3 18 18 4 4 17 17 1 1 29 29 30 30 2 2 31 31 32 32 3 3 33 33 34 34 4 4 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">15 15 21 21 21 16 16 22 22 22 17 17 23 23 23 18 18 24 24 24 19 19 20 20 25 25 26 26 27 27 28 28 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 20 20 20 20 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">16 19 25 29 30 15 20 26 31 32 18 19 27 33 34 17 20 28 35 36 15 17 16 18 11 21 12 22 13 23 14 24 2 20 2 20 5 17 5 17 6 18 6 18 4 20 4 20 5 15 5 15 6 16 6 16 7 11 7 11 7 11 8 12 8 12 8 12 9 13 9 13 9 13 10 14 10 14 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">80.3042 -104.7405 79.479 -158.8253 -43.9253 66.0141 -118.7423 -115.1374 8.009 124.6617 -65.9977 118.7741 115.1582 -7.9884 -124.6425 -80.3176 104.724 -79.4841 158.8237 43.9238 27.2554 -152.2513 152.2648 -27.2287 -0.4892 179.5197 0.3999 178.3329 -0.5162 -178.1957 0.4479 -179.4723 -12.7953 172.0726 172.4459 -2.6862 8.2197 -172.2763 -176.8371 2.6669 7.7043 -172.784 -176.8828 2.6289 12.8099 -172.4283 -172.0737 2.688 -7.6996 172.776 176.9022 -2.6222 -8.2384 172.2709 176.8152 -2.6755 174.0668 -5.9238 54.6101 -125.3806 -64.2464 115.763 174.382 -7.8631 51.4708 -130.7743 -66.6483 111.1066 -174.543 7.9772 -51.6299 130.8903 66.4956 -110.9843 -174.1337 5.9512 -54.6812 125.4038 64.1757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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</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="-3.031918"
                                 y3="0.181649"
                                 z3="-0.744416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.849818"
                                 y3="-2.062745"
                                 z3="1.469208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="1.906469"
                                 y3="2.063014"
                                 z3="-1.469287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.088622"
                                 y3="-0.18157"
                                 z3="0.744217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.793074"
                                 y3="2.007725"
                                 z3="-1.684368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.849748"
                                 y3="-2.007352"
                                 z3="1.684448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.698027"
                                 y3="3.237954"
                                 z3="0.981458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.411136"
                                 y3="-2.261812"
                                 z3="-1.412295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.4682"
                                 y3="2.261893"
                                 z3="1.411885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.754884"
                                 y3="-3.237771"
                                 z3="-0.981463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.146349"
                                 y3="3.104041"
                                 z3="-0.623149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-4.847797"
                                 y3="-1.54762"
                                 z3="0.668408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.904382"
                                 y3="1.547645"
                                 z3="-0.668896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="3.202679"
                                 y3="-3.104007"
                                 z3="0.622644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.351121"
                                 y3="0.085275"
                                 z3="-0.269347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.878569"
                                 y3="-0.908906"
                                 z3="0.578081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.935246"
                                 y3="0.909149"
                                 z3="-0.578158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.407794"
                                 y3="-0.085031"
                                 z3="0.269253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.451028"
                                 y3="1.00593"
                                 z3="-0.846099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.507682"
                                 y3="-1.005668"
                                 z3="0.846051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.798676"
                                 y3="1.098985"
                                 z3="0.608109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.833665"
                                 y3="-2.882014"
                                 z3="0.197503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.890422"
                                 y3="2.882152"
                                 z3="-0.197593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.855167"
                                 y3="-1.098898"
                                 z3="-0.608453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.801671"
                                 y3="2.533136"
                                 z3="0.223491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.087975"
                                 y3="-2.122467"
                                 z3="-0.076872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.144762"
                                 y3="2.122563"
                                 z3="0.076536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.85821"
                                 y3="-2.533043"
                                 z3="-0.223796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.830362"
                                 y3="0.686693"
                                 z3="0.778486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.300829"
                                 y3="0.925963"
                                 z3="1.590493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.250598"
                                 y3="-3.062677"
                                 z3="-0.733874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.084343"
                                 y3="-3.897875"
                                 z3="0.587368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.307466"
                                 y3="3.062721"
                                 z3="0.733877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.141038"
                                 y3="3.898082"
                                 z3="-0.587313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.886814"
                                 y3="-0.686617"
                                 z3="-0.779028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.357106"
                                 y3="-0.925899"
                                 z3="-1.59073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.790621"
                                 y3="2.244611"
                                 z3="-1.649458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.847224"
                                 y3="-2.244518"
                                 z3="1.649234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.721834"
                                 y3="4.209195"
                                 z3="0.749387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.263527"
                                 y3="-1.815751"
                                 z3="-1.656021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.320602"
                                 y3="1.815774"
                                 z3="1.655451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.778721"
                                 y3="-4.209011"
                                 z3="-0.749372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O10S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.4037999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.366719 0.000000 5.334101 6.306055 0.000000 6.309435 5.334100 3.366785 0.000000 3.038171 5.256470 2.708662 5.075293 0.000000 5.075277 2.708700 5.256480 3.038103 5.492598 0.000000 3.885301 6.037185 7.141849 8.507722 4.885565 7.667153 0.000000 2.884234 3.860445 7.656337 8.076158 5.602976 6.109948 6.004980 0.000000 8.076436 7.656574 3.860462 2.884359 6.110024 5.603029 9.228092 10.357727 0.000000 8.507815 7.142028 6.037364 3.885198 7.667408 4.885806 11.625214 9.227894 6.004715 0.000000 2.927145 5.723166 5.227873 7.179122 2.804639 6.886228 2.236158 5.569095 7.926660 10.137872 0.000000 2.878169 3.145554 7.951511 8.053483 5.883605 5.805662 4.798140 2.242781 10.092222 9.888891 5.118691 0.000000 8.053354 7.951454 3.145427 2.878204 5.805503 5.883561 9.888735 10.091753 2.242778 4.797943 8.199923 10.318626 0.000000 7.178760 5.227679 5.723150 2.927188 6.886084 2.804704 10.137572 7.925935 5.569320 2.236156 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6.416730 9.133635 10.955456 3.524294 3.675095 7.822224 8.272376 7.122198 7.981749 10.891793 9.854674 4.266856 9.252711 0.000000 3.130608 4.634811 8.154050 8.842516 5.882578 6.969044 5.728527 0.992443 10.988437 10.141288 5.454688 2.376488 10.755149 8.861634 4.565489 5.004142 6.856505 7.156018 5.637198 6.342196 3.970864 3.236773 9.522825 9.206620 4.958065 1.992413 10.345432 9.261310 3.518051 4.680709 3.388646 3.757243 9.318317 10.218940 10.250536 8.666684 5.343001 7.853110 6.509946 0.000000 8.842755 8.154295 4.634805 3.130729 6.969094 5.882658 10.141489 10.988380 0.992439 5.728147 8.862331 10.755604 2.376493 5.454955 7.156211 6.856700 5.004231 4.565596 6.342343 5.637363 9.207168 9.522967 3.236774 3.970903 9.261802 10.345627 1.992409 4.958061 10.251144 8.667471 9.318328 10.219084 3.388682 3.757193 3.518071 4.680788 7.853395 5.343254 10.363394 11.669516 0.000000 8.960134 7.312051 6.935878 4.616007 8.400412 5.119337 12.176281 9.417246 6.829352 0.998870 10.784405 10.087762 5.758590 2.363762 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2132664 0.0957878 0.0741486</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.07951 -0.07023 -0.06796 -0.04667 -0.04585 -0.02914 -0.00308 0.00042 0.01349 0.02501 0.02591 0.03206 0.03908 0.04825 0.05456 0.06034 0.06902 0.08406 0.08960 0.09051 0.10119 0.10983 0.11573 0.12659 0.12961 0.14183 0.14342 0.14723 0.14782 0.15578 0.15594 0.17401 0.17584 0.18191 0.18192 0.19165 0.20042 0.20898 0.21540 0.21833 0.22512 0.23349 0.23390 0.24223 0.24622 0.26203 0.26736 0.26958 0.28107 0.28234 0.28919 0.28931 0.29835 0.30407 0.30513 0.32022 0.33027 0.33722 0.34083 0.35759 0.35810 0.36127 0.37292 0.37795 0.37855 0.38764 0.38973 0.39692 0.40485 0.41613 0.41977 0.42105 0.42492 0.43501 0.43671 0.43681 0.46125 0.46834 0.47261 0.47472 0.49310 0.50064 0.50319 0.50381 0.50918 0.51103 0.51708 0.52141 0.54040 0.54737 0.55496 0.56855 0.57039 0.58585 0.59551 0.60484 0.60550 0.61165 0.61411 0.62142 0.63098 0.64519 0.64526 0.65410 0.66402 0.67423 0.67482 0.67900 0.68300 0.70002 0.70380 0.70800 0.73518 0.73600 0.75132 0.75998 0.76502 0.77755 0.78765 0.79965 0.80442 0.80556 0.80979 0.81534 0.81805 0.82377 0.85000 0.85465 0.85880 0.86491 0.86529 0.87262 0.88929 0.90476 0.91186 0.92415 0.93455 0.96194 0.96851 0.97146 0.98100 0.99555 1.02213 1.03640 1.04490 1.04544 1.08309 1.08424 1.09052 1.09994 1.10248 1.12225 1.12648 1.12887 1.14216 1.14306 1.16711 1.19078 1.20570 1.20972 1.24069 1.24213 1.26347 1.30615 1.33212 1.52323 1.52473 1.64443 1.64510 1.67936 1.68133 1.71205 1.72450 1.73818 1.80437 5.13976 5.14189 5.15605 5.17064 5.20057 5.22213 5.24503 5.24951 5.27620 5.29407 5.32937 5.37365 7.47284 7.56025 7.61793 7.64707 22.29254 22.35800 22.35897 22.40248 22.40391 22.56592 22.57353 22.59904 22.60743 22.60883 22.63890 22.68447 22.72870 22.85110 41.42417 41.42484 41.49484 41.49728 41.50041 41.50394 41.53952 41.55445 41.55549 41.57078 191.73518 191.83511 191.90836 191.94163</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="340">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               id="mol.l202.orient"
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                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O10S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.4037999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.392882 0.000000 5.566623 6.533253 0.000000 6.504999 5.566569 3.393049 0.000000 3.067462 5.332618 2.962422 5.255462 0.000000 5.255382 2.962451 5.332605 3.067399 5.634018 0.000000 4.068796 5.632527 7.330179 8.289432 4.988119 7.423352 0.000000 4.024615 4.096944 8.843650 8.866500 6.839888 6.537576 7.124619 0.000000 8.868694 8.847273 4.097128 4.027573 6.538686 6.843697 9.330510 12.139703 0.000000 8.288627 7.329031 5.632349 4.068838 7.422679 4.986988 11.323053 9.326628 7.125965 0.000000 3.060496 5.512904 5.391037 7.064228 2.832991 6.779354 2.312651 6.923602 7.991279 9.842074 0.000000 3.430628 3.158566 8.612285 8.496706 6.447085 6.092015 5.322779 2.322907 11.451522 9.928042 5.740545 0.000000 8.497763 8.614396 3.158630 3.433540 6.092311 6.449630 9.930557 11.449574 2.322880 5.324187 8.244958 11.209343 0.000000 7.063997 5.390346 5.513056 3.060495 6.779243 2.831991 9.842256 7.989110 6.926136 2.312656 8.730500 8.243619 5.742871 0.000000 1.846742 2.871884 4.131668 4.660879 2.467612 3.709274 4.707628 5.048481 7.223546 6.776266 3.464832 4.485871 6.832161 5.484678 0.000000 2.850106 1.841654 4.694095 4.137465 3.758409 2.414543 5.435066 4.986631 7.274452 6.216678 4.630212 4.379545 6.909149 4.555722 1.417687 0.000000 4.137524 4.694103 1.841667 2.850150 2.414551 3.758406 6.217516 7.271424 4.988369 5.434718 4.556108 6.907310 4.380736 4.630249 2.459991 2.858175 0.000000 4.660898 4.131674 2.871911 1.846728 3.709290 2.467614 6.777002 7.221162 5.051144 4.707212 5.484895 6.830846 4.487880 3.464737 2.820215 2.459985 1.417693 0.000000 2.808002 4.198327 2.796689 4.168775 1.384740 4.249624 5.141331 6.293143 6.178900 6.463630 3.387140 5.862617 5.705498 5.544808 1.429341 2.481631 1.425431 2.457553 0.000000 4.168745 2.796697 4.198329 2.807939 4.249629 1.384743 6.464196 6.177152 6.296370 5.140566 5.544881 5.704574 5.864788 3.386710 2.457546 1.425425 2.481631 1.429337 2.865573 0.000000 1.878150 3.646132 6.473571 7.175544 3.991735 5.813555 2.394325 4.862830 9.160624 9.603317 2.482720 3.318338 9.256355 8.111819 2.869944 3.565005 5.023366 5.440500 3.790129 4.857956 0.000000 3.346672 1.888437 7.263562 6.703851 5.774209 4.184871 6.483369 2.377734 10.151195 7.552914 6.175316 2.498819 9.569652 5.912485 3.495208 2.914650 5.529417 5.171593 4.834875 3.964158 4.169169 0.000000 6.704500 7.264132 1.888495 3.346493 4.185562 5.774492 7.555099 10.148631 2.377706 6.482869 5.913867 9.568666 2.498766 6.175108 5.172103 5.529843 2.914880 3.495321 3.964650 4.835148 7.174523 8.365176 0.000000 7.175684 6.473314 3.646487 1.878128 5.813753 3.991207 9.604212 9.157823 4.864280 2.394335 8.112387 9.254857 3.320269 2.482733 5.440582 5.023285 3.565246 2.869972 4.858153 3.789947 8.229136 7.173543 4.168857 0.000000 2.815138 4.878808 6.207782 7.363990 3.693097 6.574995 1.389061 6.297522 8.662247 10.157090 1.254962 4.806198 8.984726 8.805029 3.476805 4.406133 5.066234 5.734518 3.874368 5.485572 1.515189 5.589292 6.689817 8.518302 0.000000 3.303841 2.860123 8.180116 7.999712 6.212382 5.570471 6.086033 1.403592 11.202865 8.989252 6.072679 1.247336 10.725500 7.415017 4.167165 3.966047 6.489155 6.353393 5.533228 5.219483 3.829613 1.519491 9.297264 8.540793 5.329691 0.000000 8.000390 8.181003 2.860167 3.304329 5.570998 6.213122 8.991685 11.200386 1.403594 6.085660 7.416447 10.724826 1.247333 6.072776 6.354033 6.489856 3.966465 4.167683 5.220015 5.533888 8.541900 9.297306 1.519496 3.829375 8.146325 10.369213 0.000000 7.364177 6.207388 4.879208 2.815108 6.575243 3.692300 10.157771 8.659808 6.299294 1.389069 8.805538 8.983369 4.808107 1.254957 5.734654 5.066149 4.406452 3.476889 5.485844 3.874153 8.518206 6.688713 5.589071 1.515204 9.055069 8.145112 5.329520 0.000000 2.442053 4.137888 7.509251 8.207424 4.907133 6.630310 2.643859 4.535606 10.261972 10.453392 3.219651 2.855275 10.336855 8.939129 3.802937 4.412513 6.064890 6.456234 4.791969 5.771614 1.102659 4.341837 8.265326 9.209362 2.169615 3.611385 9.638432 9.405205 0.000000 2.462741 2.933157 6.575401 6.751899 4.470257 5.136750 2.725188 4.967349 8.918223 9.336363 3.180916 3.175003 9.124415 7.647477 2.878021 3.135644 4.974818 5.117634 3.952023 4.357063 1.103677 3.864898 7.110270 7.945879 2.177838 3.727041 8.389187 8.169968 1.770334 0.000000 3.064114 2.480803 6.607580 6.343721 5.182895 4.181026 6.713812 2.573068 9.775388 6.891757 6.020376 3.237668 8.990089 5.508020 3.120654 2.773149 4.986852 4.765797 4.298831 3.754987 4.343630 1.099746 7.890134 6.592794 5.644862 2.156680 8.808124 6.132356 4.630726 4.239827 0.000000 4.445675 2.447483 7.991793 7.064798 6.755264 4.330626 7.486608 2.680982 10.726256 7.520913 7.257934 3.137743 10.075440 5.826460 4.448666 3.652167 6.266183 5.718825 5.738220 4.438137 5.219230 1.104094 9.071384 7.425222 6.650181 2.148993 9.882498 6.729529 5.343976 4.820077 1.783056 0.000000 6.344814 6.608421 2.480875 3.063304 4.182219 5.183136 6.894491 9.773649 2.574172 6.712900 5.509842 8.989830 3.238085 6.019728 4.766658 4.987494 2.773462 3.120633 3.755830 4.299121 6.594230 7.890511 1.099729 4.342789 6.133891 8.808640 2.156661 5.644153 7.695460 6.404010 7.546991 8.592010 0.000000 7.065227 7.992152 2.447432 4.445462 4.331133 6.755405 7.522905 10.723392 2.679740 7.486251 5.827648 10.074122 3.137111 7.257746 5.719087 6.266377 3.652161 4.448598 4.438377 5.738297 7.426013 9.071275 1.104112 5.219069 6.730472 9.882315 2.149055 6.650076 8.493468 7.469301 8.591604 9.850886 1.783102 0.000000 8.207552 7.509000 4.138238 2.441999 6.630507 4.906654 10.454338 10.259167 4.536495 2.644359 8.939705 10.335395 2.857186 3.219752 6.456294 6.064794 4.412703 3.802928 5.771783 4.791786 9.209359 8.264344 4.341347 1.102653 9.405298 9.637338 3.610888 2.169610 10.214582 8.917978 7.694013 8.492664 4.629599 5.343710 0.000000 6.752154 6.575185 2.933599 2.462760 5.137040 4.469741 9.337467 8.914928 4.968120 2.724688 7.648317 9.122612 3.175961 3.180838 5.117810 4.974799 3.135994 2.878096 4.357370 3.951878 7.946096 7.109288 3.864686 1.103683 8.170357 8.387994 3.726637 2.177883 8.918194 7.809929 6.402599 7.468497 4.239257 4.820051 1.770330 0.000000 2.606329 5.280070 3.914361 6.018676 1.005767 6.059650 4.135884 6.552670 7.252199 8.298095 1.935217 5.968905 7.003144 7.498410 2.563061 3.946907 3.219621 4.389418 1.971895 4.698605 3.267777 5.692063 4.944836 6.711462 2.828255 5.896216 6.391835 7.406883 4.116435 3.911746 5.214660 6.741686 4.811689 4.993209 7.555590 6.087649 0.000000 6.018600 3.914462 5.279827 2.606074 6.059474 1.005766 8.298707 7.251004 6.555992 4.134809 7.498450 7.002823 5.971228 1.934220 4.389352 3.219622 3.946736 2.562906 4.698469 1.971852 6.711242 4.944190 5.691899 3.267013 7.406574 6.391286 5.896498 2.827285 7.555396 6.087331 4.810454 4.992809 5.214321 6.741432 4.115732 3.910974 6.611925 0.000000 4.778473 6.482174 7.397628 8.586167 5.165136 8.037139 0.996200 8.044207 9.186405 11.768891 2.396445 6.304941 9.923667 10.380850 5.294554 6.105925 6.496252 7.165429 5.491772 7.024657 3.269333 7.384211 7.474870 9.928352 1.966455 7.035866 8.926002 10.608013 3.572946 3.632025 7.547740 8.401826 6.850368 7.303385 10.714679 9.628641 4.322900 8.864126 0.000000 4.430110 4.824544 9.553148 9.732941 7.347118 7.422107 7.155991 0.995648 12.881312 10.299494 7.133004 2.401924 12.258214 8.968019 5.699154 5.758565 8.007670 8.043365 6.930865 7.019096 5.049246 3.254871 10.844340 10.077793 6.443033 1.971331 11.961528 9.627166 4.513232 5.251653 3.512228 3.575241 10.457343 11.355248 11.180203 9.803820 6.945758 8.174039 8.074257 0.000000 9.735650 9.558071 4.824735 4.434680 7.423204 7.352595 10.303812 12.882227 0.995649 7.158595 8.970320 12.261221 2.401874 7.137236 8.046425 8.011762 5.760839 5.702881 7.021234 6.935376 10.081191 10.847982 3.254817 5.051905 9.629968 11.964966 1.971323 6.446183 11.183616 9.807930 10.459958 11.359357 3.513523 3.573686 4.515362 5.253097 8.175249 6.950875 10.171537 13.656142 0.000000 8.584900 7.396081 6.481801 4.778521 8.036099 5.163806 11.768422 9.182225 8.045850 0.996200 10.380247 9.920794 6.306474 2.396439 7.164324 6.495083 6.105348 5.293980 7.023765 5.490784 9.926995 7.472162 7.383668 3.269338 10.606898 8.923019 7.035568 1.966454 10.713236 9.627093 6.847087 7.300853 7.546813 8.401383 3.573485 3.631468 8.863143 4.321792 12.279081 10.167066 8.077320 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1891409 0.0886297 0.0681807</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= 319 319 319 319 319 MxSgAt= 42 MxSgA2= 42.</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 22578 NPrTT= 112254 LenC2= 17300 LenP2D= 49931.</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= 340 RedAO= T EigKep= 2.26D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 314 315 315 315 315 MxSgAt= 42 MxSgA2= 42.</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">-2883.82260401416</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2883.70666223135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.115941782808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.28600519099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.579342959635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.20245609236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083549098627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.45457814180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.252122049444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46885527295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014277131151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46940262948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000547356529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46953397894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131349460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46954321295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009234011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46954585089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002637940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987128490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000325434002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987438695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003102052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987388061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000506338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987453703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000656415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987456695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987456896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987456925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987456933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.46987456912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000215</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">-2884.46987457</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.877210899530e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.410056321190e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.698069396233e+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=      369514 IEndB=      369514 NGot=   402653184 MDV=   402416251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416251 LenY=   402300210</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">2.31003284e-04 -6.83066835e-05 -1.17626030e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="42">16 16 16 16 8 8 8 8 8 8 8 8 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012207285 -0.006735941 -0.030139353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007077099 -0.014223632 0.040806563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007069531 0.014226199 -0.040803956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012209591 0.006741769 0.030135002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033462214 0.021828428 -0.018572751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033461571 -0.021838188 0.018563882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018780882 0.009347089 0.017349401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002614382 -0.018972331 -0.029268214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002617275 0.018971004 0.029269118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018787951 -0.009350980 -0.017343434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039339771 0.023244252 -0.049369062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041607397 0.020179916 0.056060568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041594004 -0.020180940 -0.056065355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039352188 -0.023246025 0.049359821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020514092 0.010273223 -0.002488441</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019410817 0.003952674 -0.003282391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019416889 -0.003947772 0.003278522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020515229 -0.010283067 0.002498238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010235963 -0.008672559 0.005246266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010221828 0.008680078 -0.005246708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015688716 -0.005567609 0.024304848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000630050 -0.022114083 -0.015365644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000632641 0.022113918 0.015373857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015681534 0.005564585 -0.024301998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032202879 -0.001726363 0.039975892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007660920 -0.025346036 -0.045269405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007650638 0.025343434 0.045269148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032209303 0.001732168 -0.039972001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009979459 0.006524091 -0.005381740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875741 0.001990535 -0.008189058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004977425 0.005396015 0.006327998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000278332 0.007582418 0.000656797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004976354 -0.005400132 -0.006330245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000280517 -0.007582830 -0.000662757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009976435 -0.006522524 0.005383689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001874089 -0.001989797 0.008187579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014301973 -0.003571265 0.003293713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014305832 0.003579145 -0.003286657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002925580 -0.004655477 -0.001095844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076844 0.001057543 0.004841882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078655 -0.001058675 -0.004841474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002926610 0.004657743 0.001093705</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056065355</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020134102</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55231361033</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55238363791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070027580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55238360621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55238529718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001690974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292501524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000539718057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292800481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002989575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292668681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001318005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292834720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001660394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292840117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292840506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292840534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292840548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292840545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55292840540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000050</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">-2884.55292841</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.874677422504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.379771956596e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.548106544070e+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=      369514 IEndB=      369514 NGot=   402653184 MDV=   402416251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402416251 LenY=   402300210</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="340">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="340">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="340">-88.107620 -88.107583 -88.096846 -88.096839 -18.838200 -18.838168 -18.820151 -18.820149 -18.798425 -18.798378 -18.778647 -18.778635 -18.778413 -18.778411 -10.069571 -10.069529 -10.052421 -10.052420 -9.984519 -9.984494 -9.957016 -9.956986 -9.956525 -9.956489 -9.955630 -9.955605 -9.950435 -9.950434 -7.708708 -7.708669 -7.697328 -7.697319 -5.732299 -5.732263 -5.727349 -5.727314 -5.721292 -5.721287 -5.717105 -5.717066 -5.715948 -5.715944 -5.705451 -5.705444 -1.047387 -1.047349 -1.027123 -1.027118 -0.969687 -0.968894 -0.963319 -0.962662 -0.947637 -0.947636 -0.809080 -0.774600 -0.749514 -0.746734 -0.736330 -0.707618 -0.693484 -0.670904 -0.652662 -0.634583 -0.615406 -0.582684 -0.563633 -0.561238 -0.557350 -0.545119 -0.516335 -0.507033 -0.475328 -0.475044 -0.470464 -0.459461 -0.457907 -0.454480 -0.448436 -0.448301 -0.443435 -0.440225 -0.438034 -0.437383 -0.420600 -0.420178 -0.405225 -0.392317 -0.389651 -0.382639 -0.376777 -0.368787 -0.364030 -0.362948 -0.362850 -0.361094 -0.354601 -0.350612 -0.349220 -0.348326 -0.314772 -0.314128 -0.309788 -0.304530 -0.303569 -0.302950 -0.294641 -0.287202 -0.287047 -0.281396 -0.265965 -0.265029 -0.261782 -0.250896 -0.245426 -0.244886 -0.230080 -0.223287 -0.206452 -0.195884 -0.186971 -0.087177 -0.079033 -0.078191 -0.061883 -0.060848 -0.041845 -0.035179 -0.019530 -0.005866 -0.005545 -0.001787 0.011036 0.020504 0.031990 0.035486 0.040588 0.048025 0.052204 0.077604 0.081957 0.096101 0.103445 0.107351 0.115208 0.119739 0.133632 0.135510 0.142364 0.142911 0.148574 0.149889 0.163377 0.165414 0.171497 0.171644 0.178950 0.181606 0.183150 0.196886 0.216135 0.224371 0.227714 0.229759 0.233171 0.236797 0.256657 0.259663 0.260035 0.269111 0.282682 0.287837 0.290532 0.294058 0.297950 0.307023 0.311695 0.314093 0.316527 0.322209 0.339123 0.343921 0.344630 0.349839 0.355644 0.356098 0.369925 0.371100 0.378539 0.384192 0.390063 0.391119 0.403140 0.408328 0.412957 0.422036 0.427399 0.435944 0.446908 0.450946 0.459888 0.468480 0.470563 0.478373 0.479360 0.487737 0.491004 0.497328 0.516597 0.526790 0.527681 0.541358 0.552388 0.555109 0.570042 0.573704 0.586449 0.586500 0.593648 0.598163 0.602613 0.611107 0.627239 0.633494 0.634888 0.658767 0.661026 0.662389 0.665140 0.677112 0.683150 0.683188 0.691340 0.706540 0.719028 0.719131 0.728180 0.735331 0.741800 0.758936 0.772404 0.772949 0.782096 0.801039 0.802078 0.806666 0.815321 0.819049 0.822254 0.849168 0.851943 0.852688 0.861186 0.868473 0.884820 0.902480 0.912520 0.914967 0.939307 0.939583 0.944907 0.959633 0.985164 0.992270 1.010738 1.021915 1.032812 1.036739 1.052542 1.056182 1.077844 1.097880 1.100219 1.107320 1.120449 1.135978 1.156565 1.162934 1.170586 1.179480 1.183532 1.210352 1.228807 1.232966 1.245425 1.282387 1.532274 1.532364 1.572409 1.573574 1.633403 1.636551 1.662709 1.666900 1.722237 1.783833 5.118827 5.121145 5.147286 5.162065 5.194475 5.198851 5.218644 5.232148 5.238381 5.247164 5.278123 5.307999 7.414847 7.503736 7.554425 7.559220 22.269715 22.346174 22.346411 22.355870 22.356613 22.546917 22.558492 22.581146 22.586021 22.587013 22.605722 22.658534 22.698726 22.812927 41.416020 41.416422 41.437373 41.437875 41.488599 41.489554 41.519905 41.520201 41.538104 41.563101 191.658298 191.761426 191.820172 191.822801</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="340">121.095971 121.095973 121.096153 121.096158 29.116091 29.116091 29.116269 29.116269 29.117202 29.117203 29.115951 29.116000 29.116985 29.116986 15.958118 15.958118 15.958538 15.958544 15.954352 15.957016 15.953138 15.956363 15.954919 15.954921 15.953610 15.955918 15.955453 15.955474 18.392752 18.392744 18.393558 18.393541 17.452593 17.452592 17.460428 17.460427 17.452766 17.452774 17.472911 17.472919 17.461342 17.461345 17.474563 17.474582 2.515229 2.515229 2.513248 2.513265 2.626960 2.678041 2.759310 2.738372 2.859282 2.859286 1.690782 1.769025 1.768383 1.824434 1.709529 1.642383 1.847213 1.937873 1.981149 2.162745 2.131009 1.847254 1.876336 2.054686 1.931377 2.063842 2.034857 1.695617 1.830905 1.729431 1.566018 1.525183 1.634530 1.475612 1.651665 1.427506 1.842918 1.813296 1.708216 1.288845 2.221170 2.267127 1.495574 1.874919 1.691506 1.653544 1.564854 1.765208 2.236732 2.215001 1.634287 1.605240 1.691477 1.835072 2.223613 2.244297 2.015146 2.014518 2.076366 2.174328 2.403797 2.204853 1.973641 2.396008 2.400525 1.951997 2.441246 2.411181 2.050207 1.697928 2.449694 2.375425 1.933137 2.025356 1.985814 2.083910 1.957555 1.665837 2.284608 2.231981 2.240256 2.281876 1.949069 2.333095 2.073308 2.066039 2.094144 2.250697 2.045839 2.211523 1.699336 1.841128 1.789932 1.816454 2.149444 1.850456 2.053688 1.672772 1.903398 2.214948 1.696657 1.651319 1.734923 1.898856 2.361700 1.966970 1.509616 1.952911 1.626387 1.598069 2.219092 2.124143 1.672133 1.593049 2.181704 2.358172 1.429464 1.686226 1.537701 1.478569 1.796990 1.756314 1.578183 1.647956 1.983971 1.612287 1.447663 1.520378 1.497411 1.493668 1.541432 1.628402 1.501150 1.440773 1.863766 1.670692 2.729527 2.074153 1.734857 2.202781 2.273013 1.781059 2.000181 1.844381 2.164612 1.991301 2.129115 2.200346 2.067917 2.042581 1.895650 2.099317 1.957527 1.888812 3.118345 2.188970 2.879487 3.023854 2.303350 2.887448 2.715162 2.336290 2.520453 2.368595 2.412462 2.365555 3.239547 2.159978 2.837929 2.578625 2.444091 2.307996 2.758884 2.700057 2.816869 2.631272 2.670886 2.452700 2.516588 2.577698 2.431792 2.476292 2.746861 2.615599 2.332557 2.472137 2.545320 2.594045 2.618025 2.644121 2.553306 2.553324 2.663555 2.609668 2.404989 2.597871 2.588463 2.707676 2.584300 3.087426 2.754385 3.026292 2.784748 2.954907 2.725784 2.818889 2.789403 2.940029 2.764008 2.974589 2.944825 2.917754 2.909913 2.996940 2.998119 3.095498 2.825606 3.100962 2.907010 2.791875 2.790162 3.034537 2.935857 2.897932 2.849978 2.885978 2.816773 3.101907 2.831513 2.894800 2.857529 2.983489 3.003704 3.088793 2.857878 3.315858 3.033119 2.770237 2.877299 2.899647 2.941324 3.351568 4.830449 4.826587 4.888406 4.891651 5.154920 5.138972 5.218418 5.219457 5.171014 5.213134 13.876808 13.879339 13.884732 13.869170 13.847878 13.862729 13.885114 13.872445 13.863398 13.845506 13.854459 13.822733 29.744895 29.790379 29.823202 29.816585 57.408179 57.403295 57.403559 57.403221 57.402918 57.406642 57.400992 57.387043 57.387294 57.390139 57.397334 57.393383 57.398263 57.386769 105.855396 105.855354 105.854302 105.854241 105.844126 105.844080 105.843252 105.843055 105.845745 105.842754 495.216871 495.326515 495.398120 495.405282</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.874677422504D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT24437.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 16:01:47 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="42">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S S S O O O O O O O O O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="42">0.229360 0.376193 0.376201 0.229357 -0.401087 -0.401095 -0.398774 -0.404482 -0.404477 -0.398773 -0.239303 -0.215503 -0.215505 -0.239304 -0.381897 -0.557041 -0.557072 -0.381877 0.550140 0.550152 -0.751403 -0.780260 -0.780272 -0.751400 0.283341 0.248894 0.248903 0.283344 0.341806 0.330021 0.309824 0.297261 0.309827 0.297269 0.341808 0.330017 0.405018 0.405018 0.387614 0.370271 0.370272 0.387613</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="116">-18.83817 -18.82015 -18.82015 -18.79843 -18.79838 -18.77865 -18.77864 -18.77841 -18.77841 -10.06957 -10.06953 -10.05242 -10.05242 -9.98452 -9.98449 -9.95702 -9.95699 -9.95653 -9.95649 -9.95563 -9.95560 -9.95043 -9.95043 -7.70871 -7.70867 -7.69733 -7.69732 -5.73230 -5.73226 -5.72735 -5.72731 -5.72129 -5.72129 -5.71710 -5.71707 -5.71595 -5.71594 -5.70545 -5.70544 -1.04739 -1.04735 -1.02712 -1.02712 -0.96969 -0.96889 -0.96332 -0.96266 -0.94764 -0.94764 -0.80908 -0.77460 -0.74951 -0.74673 -0.73633 -0.70762 -0.69348 -0.67090 -0.65266 -0.63458 -0.61541 -0.58268 -0.56363 -0.56124 -0.55735 -0.54512 -0.51633 -0.50703 -0.47533 -0.47504 -0.47046 -0.45946 -0.45791 -0.45448 -0.44844 -0.44830 -0.44344 -0.44023 -0.43803 -0.43738 -0.42060 -0.42018 -0.40522 -0.39232 -0.38965 -0.38264 -0.37678 -0.36879 -0.36403 -0.36295 -0.36285 -0.36109 -0.35460 -0.35061 -0.34922 -0.34833 -0.31477 -0.31413 -0.30979 -0.30453 -0.30357 -0.30295 -0.29464 -0.28720 -0.28705 -0.28140 -0.26597 -0.26503 -0.26178 -0.25090 -0.24543 -0.24489 -0.23008 -0.22329 -0.20645 -0.19588 -0.18697</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.08718 -0.07903 -0.07819 -0.06188 -0.06085 -0.04184 -0.03518 -0.01953 -0.00587 -0.00555 -0.00179 0.01104 0.02050 0.03199 0.03549 0.04059 0.04803 0.05220 0.07760 0.08196 0.09610 0.10345 0.10735 0.11521 0.11974 0.13363 0.13551 0.14236 0.14291 0.14857 0.14989 0.16338 0.16541 0.17150 0.17164 0.17895 0.18161 0.18315 0.19689 0.21613 0.22437 0.22771 0.22976 0.23317 0.23680 0.25666 0.25966 0.26004 0.26911 0.28268 0.28784 0.29053 0.29406 0.29795 0.30702 0.31170 0.31409 0.31653 0.32221 0.33912 0.34392 0.34463 0.34984 0.35564 0.35610 0.36993 0.37110 0.37854 0.38419 0.39006 0.39112 0.40314 0.40833 0.41296 0.42204 0.42740 0.43594 0.44691 0.45095 0.45989 0.46848 0.47056 0.47837 0.47936 0.48774 0.49100 0.49733 0.51660 0.52679 0.52768 0.54136 0.55239 0.55511 0.57004 0.57370 0.58645 0.58650 0.59365 0.59816 0.60261 0.61111 0.62724 0.63349 0.63489 0.65877 0.66103 0.66239 0.66514 0.67711 0.68315 0.68319 0.69134 0.70654 0.71903 0.71913 0.72818 0.73533 0.74180 0.75894 0.77240 0.77295 0.78210 0.80104 0.80208 0.80667 0.81532 0.81905 0.82225 0.84917 0.85194 0.85269 0.86119 0.86847 0.88482 0.90248 0.91252 0.91497 0.93931 0.93958 0.94491 0.95963 0.98516 0.99227 1.01074 1.02192 1.03281 1.03674 1.05254 1.05618 1.07784 1.09788 1.10022 1.10732 1.12045 1.13598 1.15657 1.16293 1.17059 1.17948 1.18353 1.21035 1.22881 1.23297 1.24542 1.28239 1.53227 1.53236 1.57241 1.57357 1.63340 1.63655 1.66271 1.66690 1.72224 1.78383 5.11883 5.12114 5.14729 5.16206 5.19448 5.19885 5.21864 5.23215 5.23838 5.24716 5.27812 5.30800 7.41485 7.50374 7.55443 7.55922 22.26971 22.34617 22.34641 22.35587 22.35661 22.54692 22.55849 22.58115 22.58602 22.58701 22.60572 22.65853 22.69873 22.81293 41.41602 41.41642 41.43737 41.43787 41.48860 41.48955 41.51991 41.52020 41.53810 41.56310 191.65830 191.76143 191.82017 191.82280</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="340">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        x3="3.95529019"
                        y3="-1.17071572"
                        z3="-0.36966785"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.62177299"
                        y3="2.65924948"
                        z3="0.32383161"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.46461532"
                        y3="-2.58330834"
                        z3="-0.13531247"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.52198732"
                        y3="2.58281984"
                        z3="0.13425809"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.67798707"
                        y3="-2.65958264"
                        z3="-0.32253929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.97894523"
                        y3="0.9671053"
                        z3="0.27956918"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.57192019"
                        y3="0.72672436"
                        z3="1.3267462"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.4320166"
                        y3="-2.73462701"
                        z3="-0.84023384"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.88898218"
                        y3="-3.95018231"
                        z3="0.38160829"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.48986195"
                        y3="2.73413522"
                        z3="0.84048614"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.94603102"
                        y3="3.94982484"
                        z3="-0.38158588"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.03521919"
                        y3="-0.96748333"
                        z3="-0.27860412"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.62833751"
                        y3="-0.72729034"
                        z3="-1.32601082"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.61328914"
                        y3="2.3523128"
                        z3="-1.64360511"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.66974011"
                        y3="-2.3522595"
                        z3="1.64368475"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.16465417"
                        y3="4.30914323"
                        z3="1.24582727"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.87749824"
                        y3="-3.12492822"
                        z3="-1.3988617"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.93708415"
                        y3="3.12878251"
                        z3="1.39344114"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.21916372"
                        y3="-4.30946979"
                        z3="-1.24554559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.4037999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000223353</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Dec-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">120</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H14O10S4)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-3.04463"
                        y3="0.2614"
                        z3="-1.03345"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.21084"
                        y3="-1.86737"
                        z3="1.47349"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.26716"
                        y3="1.86723"
                        z3="-1.4733"/>
                  <atom elementType="S"
                        id="a4"
                        x3="3.10087"
                        y3="-0.26137"
                        z3="1.03405"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.6709"
                        y3="2.04255"
                        z3="-1.80947"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.72725"
                        y3="-2.04279"
                        z3="1.80955"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.36411"
                        y3="3.33389"
                        z3="1.28471"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.9073"
                        y3="-3.29912"
                        z3="-1.25857"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.96629"
                        y3="3.30131"
                        z3="1.25517"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.41923"
                        y3="-3.33433"
                        z3="-1.2842"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-2.84013"
                        y3="3.25942"
                        z3="-0.45319"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-5.22848"
                        y3="-1.86525"
                        z3="0.54052"/>
                  <atom elementType="O"
                        id="a13"
                        x3="5.28579"
                        y3="1.86636"
                        z3="-0.54333"/>
                  <atom elementType="O"
                        id="a14"
                        x3="2.89593"
                        y3="-3.25945"
                        z3="0.45429"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.3238"
                        y3="0.14503"
                        z3="-0.37342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.96844"
                        y3="-0.84962"
                        z3="0.57222"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.02475"
                        y3="0.8497"
                        z3="-0.57176"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.3801"
                        y3="-0.14494"
                        z3="0.37391"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.34332"
                        y3="1.02152"
                        z3="-0.93329"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.39964"
                        y3="-1.02149"
                        z3="0.9337"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.89901"
                        y3="1.17037"
                        z3="0.37056"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.99388"
                        y3="-2.88984"
                        z3="0.09233"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.05111"
                        y3="2.88945"
                        z3="-0.0924"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.95529"
                        y3="-1.17072"
                        z3="-0.36967"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.62177"
                        y3="2.65925"
                        z3="0.32383"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.46462"
                        y3="-2.58331"
                        z3="-0.13531"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.52199"
                        y3="2.58282"
                        z3="0.13426"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.67799"
                        y3="-2.65958"
                        z3="-0.32254"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.97895"
                        y3="0.96711"
                        z3="0.27957"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.57192"
                        y3="0.72672"
                        z3="1.32675"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.43202"
                        y3="-2.73463"
                        z3="-0.84023"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.88898"
                        y3="-3.95018"
                        z3="0.38161"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.48986"
                        y3="2.73414"
                        z3="0.84049"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.94603"
                        y3="3.94983"
                        z3="-0.38159"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.03522"
                        y3="-0.96748"
                        z3="-0.2786"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.62834"
                        y3="-0.72729"
                        z3="-1.32601"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.61329"
                        y3="2.35231"
                        z3="-1.64361"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.66974"
                        y3="-2.35226"
                        z3="1.64369"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.16465"
                        y3="4.30914"
                        z3="1.24583"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.8775"
                        y3="-3.12493"
                        z3="-1.39886"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.93708"
                        y3="3.12878"
                        z3="1.39344"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.21916"
                        y3="-4.30947"
                        z3="-1.24555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <formula concise="C14H14O10S4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.4037999999998</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/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/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-14645.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=000223353-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">000223353</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="42">32 32 32 32 16 16 16 16 16 16 16 16 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="42">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="42">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000359 0.000095 0.091831 0.026725</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.606164e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3490.3827510443</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">776</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">340</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">121</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">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">42</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">42</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-3.04463"
                                 y3="0.261398"
                                 z3="-1.033451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.210844"
                                 y3="-1.867374"
                                 z3="1.473494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.267163"
                                 y3="1.867226"
                                 z3="-1.473302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="3.100871"
                                 y3="-0.261367"
                                 z3="1.034048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.670897"
                                 y3="2.042551"
                                 z3="-1.809471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.727253"
                                 y3="-2.04279"
                                 z3="1.809551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.364112"
                                 y3="3.33389"
                                 z3="1.284707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.907297"
                                 y3="-3.299124"
                                 z3="-1.258571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.966294"
                                 y3="3.301307"
                                 z3="1.25517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.419229"
                                 y3="-3.334332"
                                 z3="-1.284198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.840132"
                                 y3="3.259417"
                                 z3="-0.453192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-5.228476"
                                 y3="-1.865249"
                                 z3="0.540524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.285788"
                                 y3="1.866356"
                                 z3="-0.543332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="2.895933"
                                 y3="-3.259452"
                                 z3="0.454291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.323795"
                                 y3="0.145028"
                                 z3="-0.373421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.968441"
                                 y3="-0.849616"
                                 z3="0.572223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.02475"
                                 y3="0.849697"
                                 z3="-0.571757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.380097"
                                 y3="-0.144941"
                                 z3="0.373906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.343324"
                                 y3="1.021522"
                                 z3="-0.933287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.399636"
                                 y3="-1.021488"
                                 z3="0.933696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.89901"
                                 y3="1.170373"
                                 z3="0.37056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.993876"
                                 y3="-2.889835"
                                 z3="0.092325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.051113"
                                 y3="2.889451"
                                 z3="-0.0924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.95529"
                                 y3="-1.170716"
                                 z3="-0.369668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.621773"
                                 y3="2.659249"
                                 z3="0.323832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.464615"
                                 y3="-2.583308"
                                 z3="-0.135312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.521987"
                                 y3="2.58282"
                                 z3="0.134258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.677987"
                                 y3="-2.659583"
                                 z3="-0.322539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.978945"
                                 y3="0.967105"
                                 z3="0.279569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.57192"
                                 y3="0.726724"
                                 z3="1.326746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.432017"
                                 y3="-2.734627"
                                 z3="-0.840234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.888982"
                                 y3="-3.950182"
                                 z3="0.381608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.489862"
                                 y3="2.734135"
                                 z3="0.840486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.946031"
                                 y3="3.949825"
                                 z3="-0.381586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.035219"
                                 y3="-0.967483"
                                 z3="-0.278604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.628338"
                                 y3="-0.72729"
                                 z3="-1.326011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.613289"
                                 y3="2.352313"
                                 z3="-1.643605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.66974"
                                 y3="-2.352259"
                                 z3="1.643685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.164654"
                                 y3="4.309143"
                                 z3="1.245827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.877498"
                                 y3="-3.124928"
                                 z3="-1.398862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.937084"
                                 y3="3.128783"
                                 z3="1.393441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.219164"
                                 y3="-4.30947"
                                 z3="-1.245546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O10S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.4037999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="903">0.000000 3.392881 0.000000 5.566624 6.533253 0.000000 6.504999 5.566569 3.393049 0.000000 3.067462 5.332618 2.962422 5.255461 0.000000 5.255382 2.962452 5.332605 3.067399 5.634018 0.000000 4.068795 5.632526 7.330179 8.289431 4.988119 7.423351 0.000000 4.024615 4.096943 8.843651 8.866500 6.839888 6.537576 7.124618 0.000000 8.868694 8.847273 4.097128 4.027573 6.538686 6.843696 9.330510 12.139703 0.000000 8.288627 7.329031 5.632349 4.068838 7.422679 4.986988 11.323053 9.326628 7.125965 0.000000 3.060496 5.512904 5.391037 7.064228 2.832991 6.779354 2.312651 6.923602 7.991279 9.842074 0.000000 3.430628 3.158566 8.612286 8.496707 6.447085 6.092016 5.322779 2.322907 11.451522 9.928042 5.740545 0.000000 8.497763 8.614396 3.158630 3.433540 6.092311 6.449630 9.930557 11.449573 2.322880 5.324187 8.244957 11.209343 0.000000 7.063997 5.390346 5.513057 3.060495 6.779243 2.831990 9.842256 7.989109 6.926136 2.312657 8.730499 8.243619 5.742871 0.000000 1.846742 2.871883 4.131668 4.660879 2.467612 3.709274 4.707628 5.048481 7.223547 6.776266 3.464832 4.485871 6.832161 5.484678 0.000000 2.850106 1.841653 4.694096 4.137465 3.758408 2.414544 5.435066 4.986630 7.274452 6.216679 4.630211 4.379545 6.909150 4.555722 1.417687 0.000000 4.137525 4.694102 1.841667 2.850149 2.414551 3.758406 6.217516 7.271424 4.988369 5.434718 4.556108 6.907310 4.380736 4.630249 2.459992 2.858175 0.000000 4.660898 4.131674 2.871912 1.846728 3.709290 2.467613 6.777002 7.221162 5.051144 4.707212 5.484895 6.830846 4.487880 3.464737 2.820215 2.459985 1.417693 0.000000 2.808002 4.198327 2.796690 4.168776 1.384739 4.249624 5.141330 6.293142 6.178900 6.463630 3.387140 5.862617 5.705498 5.544808 1.429341 2.481630 1.425431 2.457554 0.000000 4.168745 2.796696 4.198329 2.807940 4.249628 1.384743 6.464195 6.177151 6.296369 5.140567 5.544881 5.704574 5.864788 3.386711 2.457545 1.425425 2.481630 1.429337 2.865572 0.000000 1.878150 3.646131 6.473571 7.175544 3.991734 5.813555 2.394325 4.862830 9.160624 9.603317 2.482719 3.318338 9.256355 8.111819 2.869943 3.565005 5.023366 5.440499 3.790129 4.857956 0.000000 3.346673 1.888437 7.263563 6.703852 5.774209 4.184872 6.483369 2.377734 10.151195 7.552915 6.175316 2.498819 9.569652 5.912486 3.495209 2.914650 5.529418 5.171593 4.834875 3.964158 4.169169 0.000000 6.704500 7.264131 1.888495 3.346493 4.185562 5.774491 7.555098 10.148631 2.377707 6.482870 5.913866 9.568665 2.498767 6.175108 5.172103 5.529843 2.914880 3.495321 3.964650 4.835147 7.174522 8.365176 0.000000 7.175684 6.473313 3.646488 1.878128 5.813753 3.991207 9.604212 9.157823 4.864280 2.394335 8.112387 9.254857 3.320270 2.482733 5.440582 5.023285 3.565245 2.869971 4.858154 3.789948 8.229135 7.173543 4.168857 0.000000 2.815138 4.878807 6.207782 7.363990 3.693097 6.574995 1.389060 6.297522 8.662247 10.157090 1.254962 4.806197 8.984726 8.805029 3.476805 4.406132 5.066235 5.734518 3.874368 5.485571 1.515188 5.589292 6.689817 8.518301 0.000000 3.303841 2.860123 8.180116 7.999712 6.212381 5.570471 6.086032 1.403592 11.202865 8.989252 6.072679 1.247336 10.725500 7.415016 4.167165 3.966047 6.489155 6.353392 5.533227 5.219483 3.829613 1.519490 9.297263 8.540793 5.329690 0.000000 8.000390 8.181002 2.860167 3.304329 5.570998 6.213122 8.991685 11.200385 1.403594 6.085661 7.416446 10.724826 1.247333 6.072777 6.354033 6.489856 3.966464 4.167683 5.220015 5.533888 8.541899 9.297306 1.519496 3.829376 8.146325 10.369212 0.000000 7.364177 6.207388 4.879209 2.815108 6.575243 3.692299 10.157771 8.659808 6.299294 1.389069 8.805538 8.983369 4.808107 1.254957 5.734654 5.066150 4.406452 3.476889 5.485844 3.874154 8.518206 6.688713 5.589071 1.515204 9.055068 8.145111 5.329520 0.000000 2.442052 4.137887 7.509251 8.207424 4.907133 6.630310 2.643860 4.535606 10.261972 10.453392 3.219651 2.855274 10.336855 8.939128 3.802937 4.412512 6.064890 6.456234 4.791969 5.771613 1.102659 4.341837 8.265326 9.209362 2.169614 3.611384 9.638431 9.405204 0.000000 2.462741 2.933157 6.575401 6.751899 4.470256 5.136750 2.725188 4.967348 8.918223 9.336363 3.180916 3.175003 9.124415 7.647477 2.878021 3.135643 4.974818 5.117634 3.952023 4.357062 1.103677 3.864897 7.110269 7.945879 2.177837 3.727040 8.389187 8.169967 1.770334 0.000000 3.064114 2.480803 6.607580 6.343721 5.182894 4.181027 6.713811 2.573067 9.775389 6.891758 6.020376 3.237668 8.990090 5.508020 3.120654 2.773149 4.986852 4.765797 4.298832 3.754988 4.343629 1.099746 7.890135 6.592795 5.644862 2.156680 8.808124 6.132356 4.630726 4.239827 0.000000 4.445675 2.447483 7.991793 7.064798 6.755263 4.330626 7.486608 2.680981 10.726256 7.520913 7.257933 3.137743 10.075440 5.826460 4.448665 3.652167 6.266182 5.718825 5.738220 4.438137 5.219230 1.104094 9.071383 7.425221 6.650180 2.148993 9.882498 6.729528 5.343975 4.820077 1.783056 0.000000 6.344814 6.608420 2.480875 3.063304 4.182219 5.183135 6.894490 9.773649 2.574172 6.712900 5.509842 8.989830 3.238085 6.019728 4.766658 4.987494 2.773462 3.120634 3.755830 4.299120 6.594230 7.890511 1.099728 4.342789 6.133891 8.808640 2.156661 5.644153 7.695460 6.404010 7.546991 8.592009 0.000000 7.065228 7.992152 2.447432 4.445462 4.331134 6.755405 7.522905 10.723391 2.679740 7.486252 5.827647 10.074122 3.137111 7.257746 5.719087 6.266377 3.652161 4.448598 4.438377 5.738297 7.426013 9.071275 1.104112 5.219069 6.730472 9.882315 2.149054 6.650077 8.493467 7.469301 8.591604 9.850886 1.783102 0.000000 8.207552 7.509000 4.138238 2.441999 6.630507 4.906653 10.454338 10.259167 4.536494 2.644359 8.939705 10.335395 2.857186 3.219752 6.456294 6.064795 4.412703 3.802928 5.771783 4.791786 9.209359 8.264345 4.341346 1.102653 9.405298 9.637337 3.610888 2.169611 10.214581 8.917978 7.694013 8.492664 4.629598 5.343709 0.000000 6.752155 6.575186 2.933599 2.462759 5.137039 4.469741 9.337467 8.914928 4.968120 2.724688 7.648317 9.122612 3.175961 3.180839 5.117811 4.974800 3.135994 2.878096 4.357370 3.951879 7.946096 7.109289 3.864686 1.103683 8.170357 8.387995 3.726637 2.177884 8.918194 7.809929 6.402600 7.468498 4.239257 4.820050 1.770330 0.000000 2.606329 5.280070 3.914361 6.018675 1.005767 6.059650 4.135883 6.552670 7.252200 8.298095 1.935217 5.968905 7.003143 7.498410 2.563061 3.946907 3.219622 4.389418 1.971894 4.698604 3.267777 5.692064 4.944836 6.711462 2.828255 5.896216 6.391834 7.406883 4.116435 3.911746 5.214660 6.741686 4.811688 4.993209 7.555589 6.087649 0.000000 6.018600 3.914462 5.279827 2.606074 6.059474 1.005766 8.298706 7.251004 6.555991 4.134810 7.498450 7.002823 5.971228 1.934220 4.389352 3.219622 3.946735 2.562905 4.698469 1.971852 6.711241 4.944191 5.691898 3.267013 7.406574 6.391285 5.896498 2.827285 7.555396 6.087330 4.810454 4.992809 5.214320 6.741432 4.115732 3.910975 6.611925 0.000000 4.778473 6.482173 7.397627 8.586167 5.165135 8.037138 0.996200 8.044206 9.186405 11.768891 2.396445 6.304941 9.923666 10.380850 5.294554 6.105925 6.496252 7.165429 5.491771 7.024656 3.269333 7.384211 7.474869 9.928352 1.966455 7.035865 8.926002 10.608013 3.572946 3.632025 7.547740 8.401825 6.850367 7.303384 10.714678 9.628641 4.322900 8.864126 0.000000 4.430109 4.824544 9.553148 9.732941 7.347117 7.422107 7.155991 0.995648 12.881312 10.299494 7.133004 2.401924 12.258214 8.968019 5.699154 5.758564 8.007670 8.043365 6.930865 7.019095 5.049245 3.254871 10.844339 10.077793 6.443033 1.971332 11.961527 9.627165 4.513232 5.251652 3.512227 3.575241 10.457342 11.355247 11.180203 9.803820 6.945757 8.174039 8.074257 0.000000 9.735650 9.558071 4.824734 4.434680 7.423204 7.352595 10.303811 12.882226 0.995649 7.158596 8.970320 12.261222 2.401874 7.137237 8.046425 8.011762 5.760839 5.702881 7.021235 6.935376 10.081190 10.847982 3.254817 5.051906 9.629967 11.964966 1.971324 6.446184 11.183615 9.807930 10.459959 11.359357 3.513523 3.573686 4.515362 5.253097 8.175248 6.950875 10.171536 13.656142 0.000000 8.584901 7.396081 6.481802 4.778521 8.036098 5.163807 11.768422 9.182225 8.045851 0.996200 10.380247 9.920795 6.306474 2.396440 7.164325 6.495084 6.105348 5.293980 7.023765 5.490785 9.926995 7.472162 7.383668 3.269338 10.606898 8.923019 7.035568 1.966454 10.713236 9.627093 6.847088 7.300853 7.546813 8.401384 3.573486 3.631469 8.863143 4.321793 12.279081 10.167066 8.077321 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H14O10S4</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="-2.997265"
                                 y3="-0.723902"
                                 z3="1.035069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.487695"
                                 y3="1.615271"
                                 z3="-1.369146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.487418"
                                 y3="-1.615042"
                                 z3="1.368868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a4"
                                 x3="2.99693"
                                 y3="0.723963"
                                 z3="-1.03576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.395979"
                                 y3="-2.202303"
                                 z3="1.711059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.395727"
                                 y3="2.202622"
                                 z3="-1.711221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.916949"
                                 y3="-3.832629"
                                 z3="-1.423608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-5.320668"
                                 y3="2.536876"
                                 z3="1.443301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.3234"
                                 y3="-2.538762"
                                 z3="-1.440118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.915437"
                                 y3="3.833002"
                                 z3="1.423033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.396804"
                                 y3="-3.635523"
                                 z3="0.308057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-5.466347"
                                 y3="1.16018"
                                 z3="-0.42201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="5.467258"
                                 y3="-1.161202"
                                 z3="0.424661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="2.396018"
                                 y3="3.635613"
                                 z3="-0.309244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.315693"
                                 y3="-0.344311"
                                 z3="0.372739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.108878"
                                 y3="0.733243"
                                 z3="-0.525004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.108619"
                                 y3="-0.733229"
                                 z3="0.52444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.315427"
                                 y3="0.344319"
                                 z3="-0.373321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.21944"
                                 y3="-1.105711"
                                 z3="0.884123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.219178"
                                 y3="1.105769"
                                 z3="-0.884627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.737464"
                                 y3="-1.672154"
                                 z3="-0.40728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.385397"
                                 y3="2.455272"
                                 z3="0.064284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.386001"
                                 y3="-2.454698"
                                 z3="-0.064289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.737114"
                                 y3="1.672604"
                                 z3="0.406312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.261299"
                                 y3="-3.110315"
                                 z3="-0.434733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-4.798556"
                                 y3="1.941971"
                                 z3="0.284181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.799291"
                                 y3="-1.941323"
                                 z3="-0.283203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.260879"
                                 y3="3.110767"
                                 z3="0.433364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.833817"
                                 y3="-1.621518"
                                 z3="-0.300962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.484413"
                                 y3="-1.143214"
                                 z3="-1.342315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.796897"
                                 y3="2.333248"
                                 z3="0.985272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.427948"
                                 y3="3.532638"
                                 z3="-0.173402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.798084"
                                 y3="-2.332469"
                                 z3="-0.985602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.428368"
                                 y3="-3.532111"
                                 z3="0.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.833455"
                                 y3="1.622006"
                                 z3="0.299923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.484171"
                                 y3="1.143896"
                                 z3="1.341515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.289812"
                                 y3="-2.628515"
                                 z3="1.535073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.289694"
                                 y3="2.628557"
                                 z3="-1.535251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.587255"
                                 y3="-4.77264"
                                 z3="-1.433419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.25678"
                                 y3="2.226459"
                                 z3="1.579865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.260346"
                                 y3="-2.230016"
                                 z3="-1.57475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.58516"
                                 y3="4.772805"
                                 z3="1.43307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a37" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a38" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a39" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a40" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a41" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a42" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a21 a30" order="S"/>
                           <bond atomRefs2="a21 a29" order="S"/>
                           <bond atomRefs2="a22 a26" order="S"/>
                           <bond atomRefs2="a22 a32" order="S"/>
                           <bond atomRefs2="a22 a31" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                        </bondArray>
                        <formula concise="C14H14O10S4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.4037999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1891409 0.0886297 0.0681807</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= 22578 NPrTT= 112254 LenC2= 17300 LenP2D= 49931.</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= 340 RedAO= T EigKep= 2.26D-04 NBF= 340</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340</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= 315 315 315 315 315 MxSgAt= 42 MxSgA2= 42.</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">-2883.92134172682</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2883.69037940055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.230962326266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.31200824776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.621628847214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.04373969314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268268554619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.49340536811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.449665674965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.54982232817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056416960065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55216115127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002338823093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55259142287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000430271604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55266577467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074351798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55268434591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018571238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55268487230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000526396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281317440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128302093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281626963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003095232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281594959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000320034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281631834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281633609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281633681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281633708</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">-2884.55281633706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2884.55281633705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-2884.55281634</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.874677836839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.379772080506e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.548107400842e+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=      370066 IEndB=      370066 NGot=   402653184 MDV=   402415699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402415699 LenY=   402299658</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=    42.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     43 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=111111111111111111111111111111111111111111</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= 402652420 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 0 Test12= 2.65D-14 1.00D-09 XBig12= 6.73D+02 1.51D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 126 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 1 Test12= 2.65D-14 1.00D-09 XBig12= 2.00D+02 3.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 2 Test12= 2.65D-14 1.00D-09 XBig12= 9.26D-01 8.71D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">126 vectors produced by pass 3 Test12= 2.65D-14 1.00D-09 XBig12= 1.27D-03 2.87D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.65D-14 1.00D-09 XBig12= 2.61D-07 3.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 2.65D-14 1.00D-09 XBig12= 3.66D-11 4.82D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.65D-14 1.00D-09 XBig12= 8.15D-15 6.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 657 with 129 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 270.96 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">361.506 -7.380 261.376 5.995 0.180 189.987</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">604.318 -21.065 469.121 51.241 -31.705 439.140</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">PT8546.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Dec  3 16:37:38 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-88.10763 -88.10760 -88.09680 -88.09679 -18.83820 -18.83817 -18.82015 -18.82015 -18.79842 -18.79837 -18.77864 -18.77863 -18.77842 -18.77841 -10.06957 -10.06953 -10.05243 -10.05243 -9.98452 -9.98449 -9.95701 -9.95698 -9.95654 -9.95650 -9.95563 -9.95560 -9.95043 -9.95043 -7.70872 -7.70868 -7.69729 -7.69728 -5.73231 -5.73227 -5.72736 -5.72732 -5.72126 -5.72125 -5.71712 -5.71708 -5.71591 -5.71591 -5.70541 -5.70540 -1.04738 -1.04735 -1.02713 -1.02712 -0.96968 -0.96889 -0.96331 -0.96266 -0.94764 -0.94764 -0.80908 -0.77460 -0.74952 -0.74673 -0.73633 -0.70762 -0.69348 -0.67090 -0.65266 -0.63458 -0.61540 -0.58268 -0.56363 -0.56124 -0.55735 -0.54512 -0.51633 -0.50703 -0.47533 -0.47505 -0.47046 -0.45946 -0.45791 -0.45448 -0.44844 -0.44830 -0.44343 -0.44023 -0.43803 -0.43739 -0.42060 -0.42018 -0.40522 -0.39231 -0.38965 -0.38264 -0.37678 -0.36879 -0.36403 -0.36295 -0.36285 -0.36110 -0.35460 -0.35061 -0.34922 -0.34833 -0.31477 -0.31413 -0.30978 -0.30453 -0.30357 -0.30295 -0.29463 -0.28721 -0.28705 -0.28139 -0.26596 -0.26503 -0.26178 -0.25089 -0.24543 -0.24489 -0.23007 -0.22329 -0.20641 -0.19587 -0.18696</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="219">-0.08717 -0.07903 -0.07819 -0.06189 -0.06086 -0.04184 -0.03519 -0.01953 -0.00586 -0.00554 -0.00179 0.01103 0.02051 0.03199 0.03549 0.04059 0.04803 0.05220 0.07761 0.08196 0.09612 0.10344 0.10735 0.11521 0.11975 0.13362 0.13549 0.14237 0.14291 0.14857 0.14989 0.16337 0.16542 0.17147 0.17163 0.17894 0.18160 0.18316 0.19689 0.21613 0.22437 0.22771 0.22974 0.23316 0.23680 0.25666 0.25967 0.26004 0.26913 0.28266 0.28783 0.29053 0.29405 0.29795 0.30707 0.31169 0.31407 0.31654 0.32221 0.33911 0.34391 0.34460 0.34981 0.35563 0.35615 0.36993 0.37114 0.37854 0.38417 0.39007 0.39114 0.40311 0.40831 0.41292 0.42201 0.42736 0.43595 0.44692 0.45096 0.45987 0.46848 0.47058 0.47836 0.47936 0.48772 0.49100 0.49732 0.51665 0.52680 0.52769 0.54136 0.55239 0.55513 0.57005 0.57373 0.58645 0.58650 0.59364 0.59817 0.60262 0.61111 0.62722 0.63351 0.63492 0.65878 0.66104 0.66239 0.66513 0.67712 0.68316 0.68320 0.69133 0.70654 0.71902 0.71912 0.72819 0.73534 0.74180 0.75893 0.77241 0.77295 0.78211 0.80104 0.80210 0.80668 0.81534 0.81905 0.82227 0.84921 0.85196 0.85270 0.86117 0.86851 0.88482 0.90246 0.91252 0.91495 0.93934 0.93960 0.94492 0.95963 0.98517 0.99229 1.01075 1.02191 1.03281 1.03673 1.05255 1.05617 1.07784 1.09787 1.10021 1.10732 1.12047 1.13600 1.15657 1.16294 1.17058 1.17951 1.18357 1.21035 1.22881 1.23299 1.24543 1.28236 1.53227 1.53236 1.57242 1.57358 1.63339 1.63654 1.66273 1.66692 1.72225 1.78385 5.11883 5.12115 5.14729 5.16207 5.19449 5.19886 5.21866 5.23216 5.23840 5.24717 5.27814 5.30801 7.41486 7.50376 7.55443 7.55921 22.26972 22.34618 22.34641 22.35587 22.35661 22.54692 22.55849 22.58114 22.58601 22.58701 22.60572 22.65854 22.69873 22.81293 41.41602 41.41642 41.43737 41.43787 41.48860 41.48956 41.51990 41.52020 41.53811 41.56311 191.65832 191.76147 191.82018 191.82279</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="42">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="42">S S S S O O O O O O O O O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="42">0.225534 0.296935 0.296886 0.225535 -0.396749 -0.396694 -0.391677 -0.409243 -0.409256 -0.391649 -0.265129 -0.236294 -0.236318 -0.265143 -0.409302 -0.445984 -0.445944 -0.409361 0.482438 0.482511 -0.718103 -0.727562 -0.727538 -0.718141 0.291381 0.278648 0.278641 0.291433 0.314772 0.330714 0.308928 0.303557 0.308859 0.303612 0.314731 0.330771 0.398031 0.398008 0.389367 0.379716 0.379700 0.389378</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">S S S S O O O O O O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.225534 0.296935 0.296886 0.225535 0.001282 0.001315 -0.002310 -0.029527 -0.029557 -0.002271 -0.265129 -0.236294 -0.236318 -0.265143 -0.409302 -0.445984 -0.445944 -0.409361 0.482438 0.482511 -0.072617 -0.115077 -0.115067 -0.072639 0.291381 0.278648 0.278641 0.291433</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.20548642e-04 5.38690318e-04 3.16038175e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.61506116e+02 -7.37976916e+00 2.61376319e+02 5.99476513e+00 1.80151460e-01 1.89987236e+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">-8.1763 -3.7638 -0.0025 -0.0025 -0.0010 5.0380 9.3643 15.1220 16.9611</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="120">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="120">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="120">9.3635 15.1218 16.7554 21.2995 26.7611 30.9370 37.0646 50.1162 50.5127 66.5653 71.8051 79.3654 82.1254 99.5596 101.0007 133.0783 143.1508 149.2487 157.0168 160.1125 165.5725 206.7390 213.6986 225.9430 242.9456 245.8863 263.6294 275.7640 306.5535 320.9778 348.7710 370.2046 376.7701 381.7047 388.5602 410.6427 423.9202 428.0727 467.9769 472.9886 475.9094 492.3420 493.9983 514.3709 526.7873 564.1084 564.8887 577.1938 580.9892 601.5652 621.5922 625.2183 632.0988 643.7462 645.1175 648.1569 676.4138 719.1599 719.7927 722.3637 723.1542 794.1224 808.8668 822.5750 854.4411 854.5801 861.1617 861.4384 881.9143 882.4162 901.4847 902.8598 956.9023 1033.7056 1035.1032 1063.2010 1065.2264 1097.8933 1144.3567 1144.7091 1157.2465 1157.8087 1205.0144 1218.7112 1221.4590 1223.9675 1225.5033 1230.2724 1306.5160 1306.8941 1328.1340 1331.5679 1333.4366 1336.2519 1345.0416 1398.3843 1398.8130 1405.4320 1405.4562 1446.0494 1512.9751 1556.4175 1639.9643 1640.0803 1672.8556 1673.0014 3035.5500 3035.5809 3036.0574 3036.1242 3102.9954 3103.0016 3122.0211 3122.1268 3298.2946 3303.4060 3510.3853 3510.4180 3515.1315 3515.1770</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="120">8.4294 8.0662 7.5740 7.7679 8.4383 7.8559 9.0991 8.3661 6.0070 11.6182 10.7289 11.9080 10.1447 4.9336 5.5428 5.4185 4.1564 4.8238 3.9956 9.1419 4.0839 9.8547 6.2306 5.3097 6.1079 11.5610 12.7158 15.5439 9.0007 11.7440 7.7289 8.6376 9.2868 9.7347 7.8379 6.1327 5.9501 5.0769 4.3592 2.1088 2.5545 1.9042 1.9464 1.1845 1.3180 4.8212 4.8122 4.5342 4.3529 8.3806 1.7115 1.3262 2.8726 1.3616 1.4838 6.4166 9.0250 5.9206 5.9549 6.2642 6.3145 8.8092 10.6515 10.9527 4.9282 4.9957 4.5089 4.5457 2.1308 2.1592 2.1180 2.1368 11.7671 2.3306 2.3254 2.2203 2.2026 9.3042 1.1337 1.1514 1.1328 1.1334 2.0794 1.3494 1.3636 1.3811 1.3119 2.1848 2.0427 2.0548 2.3237 2.7763 4.7800 2.2538 6.8193 1.0964 1.0964 1.0950 1.0968 2.4332 6.7818 6.5356 8.2329 8.1660 8.7595 8.7666 1.0606 1.0605 1.0619 1.0619 1.1012 1.1012 1.0997 1.0997 1.0660 1.0663 1.0641 1.0641 1.0641 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="120">0.0004 0.0011 0.0013 0.0021 0.0036 0.0044 0.0074 0.0124 0.0090 0.0303 0.0326 0.0442 0.0403 0.0288 0.0333 0.0565 0.0502 0.0633 0.0580 0.1381 0.0660 0.2482 0.1676 0.1597 0.2124 0.4118 0.5207 0.6964 0.4984 0.7129 0.5539 0.6975 0.7767 0.8357 0.6972 0.6093 0.6300 0.5481 0.5625 0.2780 0.3409 0.2720 0.2799 0.1846 0.2155 0.9039 0.9047 0.8900 0.8657 1.7869 0.3896 0.3054 0.6762 0.3325 0.3638 1.5882 2.4329 1.8041 1.8178 1.9259 1.9456 3.2731 4.1060 4.3664 2.1198 2.1496 1.9701 1.9875 0.9765 0.9906 1.0141 1.0263 6.3483 1.4672 1.4679 1.4788 1.4725 6.6077 0.8747 0.8889 0.8939 0.8952 1.7789 1.1808 1.1986 1.2190 1.1608 1.9483 2.0544 2.0677 2.4149 2.9003 5.0075 2.3710 7.2688 1.2632 1.2640 1.2743 1.2765 2.9977 9.1465 9.3279 13.0459 12.9417 14.4426 14.4569 5.7579 5.7578 5.7670 5.7673 6.2471 6.2472 6.3153 6.3156 6.8326 6.8557 7.7257 7.7259 7.7468 7.7470</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="120">0.7386 1.8881 0.0013 1.4682 0.0005 0.0002 5.3918 0.0038 1.5771 1.0512 0.0012 1.1083 0.0000 15.8738 0.0361 0.0000 4.0940 2.9125 0.0001 4.3294 0.0000 0.9413 0.0000 0.7538 1.2280 0.0000 1.1654 0.0000 0.0000 0.0000 12.6647 0.0000 25.8305 0.0001 64.1951 0.0001 0.8242 0.0000 0.0001 31.7248 0.0023 66.1316 0.0002 220.5483 0.0003 78.6911 0.0050 160.8009 0.0013 25.4444 210.4150 0.0006 108.8416 0.0116 264.6698 0.0001 8.2169 0.0293 44.1409 0.0095 26.7300 0.0000 0.0000 84.9319 32.5638 0.0886 2.4662 0.0034 37.7203 0.0076 36.9046 0.0002 0.0000 705.2143 0.0928 654.6855 0.0095 11.5524 0.0169 3.9399 9.1613 0.0044 294.7591 0.0005 8.8468 0.0015 10.6008 0.0002 103.4542 0.2551 0.0005 224.6032 129.7862 0.0004 254.9963 0.0001 86.7571 15.2520 56.0810 13.9278 0.0000 0.0000 328.8923 3.2922 0.0066 337.8699 22.8732 11.3244 17.6906 11.3954 0.3978 4.9400 0.3256 0.3192 851.0021 0.1953 67.9103 1.9188 36.6100 17.3122</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="42">16 16 16 16 8 8 8 8 8 8 8 8 8 8 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="15120">0.00 0.00 -0.02 -0.01 -0.08 -0.07 -0.02 -0.08 -0.06 0.00 0.00 -0.02 0.00 -0.04 -0.06 0.00 -0.04 -0.06 -0.14 -0.09 0.15 0.18 0.16 0.05 0.18 0.17 0.04 -0.14 -0.09 0.15 -0.07 -0.04 0.08 0.00 0.18 0.05 0.00 0.18 0.05 -0.06 -0.04 0.08 0.00 -0.04 -0.06 0.00 -0.05 -0.07 0.00 -0.05 -0.07 0.00 -0.04 -0.06 0.00 -0.05 -0.06 0.00 -0.05 -0.06 -0.04 -0.04 0.03 0.10 0.05 -0.07 0.10 0.05 -0.06 -0.04 -0.04 0.03 -0.08 -0.05 0.09 0.08 0.14 0.01 0.08 0.14 0.01 -0.08 -0.05 0.09 -0.04 0.00 0.04 -0.03 -0.09 0.00 0.14 0.05 -0.09 0.15 0.04 -0.11 0.13 0.05 -0.09 0.15 0.04 -0.11 -0.04 0.00 0.04 -0.03 -0.09 0.00 0.00 -0.04 -0.05 0.00 -0.04 -0.05 -0.17 -0.10 0.19 0.17 0.22 0.10 0.16 0.23 0.09 -0.17 -0.10 0.19 -0.02 0.00 -0.03 -0.02 0.03 0.00 -0.02 0.03 -0.01 -0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.01 0.04 -0.09 0.18 -0.24 0.28 0.19 -0.26 0.29 -0.01 0.04 -0.09 -0.02 0.01 -0.08 -0.03 0.09 0.05 -0.03 0.10 0.04 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                        x3="0.399636"
                        y3="-1.021488"
                        z3="0.933696"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.89901"
                        y3="1.170373"
                        z3="0.37056"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.993876"
                        y3="-2.889835"
                        z3="0.092325"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.051113"
                        y3="2.889451"
                        z3="-0.0924"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.95529"
                        y3="-1.170716"
                        z3="-0.369668"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.621773"
                        y3="2.659249"
                        z3="0.323832"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-4.464615"
                        y3="-2.583308"
                        z3="-0.135312"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.521987"
                        y3="2.58282"
                        z3="0.134258"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.677987"
                        y3="-2.659583"
                        z3="-0.322539"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.978945"
                        y3="0.967105"
                        z3="0.279569"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.57192"
                        y3="0.726724"
                        z3="1.326746"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.432017"
                        y3="-2.734627"
                        z3="-0.840234"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.888982"
                        y3="-3.950182"
                        z3="0.381608"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.489862"
                        y3="2.734135"
                        z3="0.840486"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.946031"
                        y3="3.949825"
                        z3="-0.381586"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.035219"
                        y3="-0.967483"
                        z3="-0.278604"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.628338"
                        y3="-0.72729"
                        z3="-1.326011"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.613289"
                        y3="2.352313"
                        z3="-1.643605"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.66974"
                        y3="-2.352259"
                        z3="1.643685"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.164654"
                        y3="4.309143"
                        z3="1.245827"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.877498"
                        y3="-3.124928"
                        z3="-1.398862"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.937084"
                        y3="3.128783"
                        z3="1.393441"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.219164"
                        y3="-4.30947"
                        z3="-1.245546"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a37" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a38" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a39" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a42" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a21 a30" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a26" order="S"/>
                  <bond atomRefs2="a22 a32" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.4037999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H14O10S4/c15-5(16)1-25-11-9(23)13(27-3-7(19)20)14(28-4-8(21)22)10(24)12(11)26-2-6(17)18/h15,17,19,21,23-24H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,25,26,27,28,19,20,15,16,17,18,7,11,8,12,9,13,10,14,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,17,19,21)(16,18,20,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,20.1,22.1/rA:42SSSSOOOOOOO1O1O1O1C3C3C3C3C3C3CCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s1;s2s15;s3;s4s17;s5s15s17;s6s16s18;s1;s2;s3;s4;s7s11s21;s8s12s22;s9s13s23;s10s14s24;s21;s21;s22;s22;s23;s23;s24;s24;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
