<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177093</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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)</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="Br"
                        id="a1"
                        x3="3.6460"
                        y3="-1.8295"
                        z3="-2.0657"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.4510"
                        y3="3.3312"
                        z3="1.3667"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.8278"
                        y3="-1.2511"
                        z3="1.3462"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.0561"
                        y3="0.5343"
                        z3="0.3835"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.9440"
                        y3="-1.5513"
                        z3="0.2370"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.9951"
                        y3="-0.8920"
                        z3="0.6307"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3096"
                        y3="-0.8906"
                        z3="0.6748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.6111"
                        y3="-2.8061"
                        z3="-0.1978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.0607"
                        y3="-2.1804"
                        z3="-0.2562"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5793"
                        y3="0.5460"
                        z3="0.1353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2241"
                        y3="1.1276"
                        z3="0.7920"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5235"
                        y3="-1.3267"
                        z3="-0.1222"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.1093"
                        y3="2.6078"
                        z3="0.4281"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7743"
                        y3="-0.5871"
                        z3="0.3585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.9600"
                        y3="2.8017"
                        z3="-1.0791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0083"
                        y3="-0.9758"
                        z3="-0.4563"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.2587"
                        y3="-0.2584"
                        z3="0.0516"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.9179"
                        y3="4.2680"
                        z3="-1.4923"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.4939"
                        y3="-0.6676"
                        z3="-0.7347"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1072"
                        y3="-0.9722"
                        z3="-0.6898"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8444"
                        y3="-0.8332"
                        z3="1.3186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.4894"
                        y3="-0.9762"
                        z3="1.7531"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.5662"
                        y3="-3.5819"
                        z3="0.5743"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2497"
                        y3="-3.2046"
                        z3="-1.1490"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.7768"
                        y3="-2.9006"
                        z3="0.1539"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4075"
                        y3="1.2232"
                        z3="0.3805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5059"
                        y3="0.5461"
                        z3="-0.9544"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.2932"
                        y3="1.0386"
                        z3="1.8847"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.6707"
                        y3="-2.4081"
                        z3="-0.0190"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3735"
                        y3="-1.1092"
                        z3="-1.1872"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.9680"
                        y3="3.1696"
                        z3="0.8113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.9480"
                        y3="-0.8143"
                        z3="1.4176"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.6257"
                        y3="0.4967"
                        z3="0.2826"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0559"
                        y3="2.3099"
                        z3="-1.4580"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.8073"
                        y3="2.3629"
                        z3="-1.6131"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.8454"
                        y3="-0.7293"
                        z3="-1.5125"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.1586"
                        y3="-2.0607"
                        z3="-0.3973"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.4163"
                        y3="-0.4891"
                        z3="1.1117"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.1235"
                        y3="0.8266"
                        z3="-0.0277"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.9389"
                        y3="4.3470"
                        z3="-2.5845"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.7835"
                        y3="4.8123"
                        z3="-1.1010"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.0081"
                        y3="4.7688"
                        z3="-1.1503"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.3822"
                        y3="-0.4229"
                        z3="-1.7957"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.3759"
                        y3="-0.1418"
                        z3="-0.3557"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.6762"
                        y3="-1.7435"
                        z3="-0.6473"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 Br 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.9672999999998</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/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-27123.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=000177093.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </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">000177093</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">9 13 5 6 7 11 7 8 20 9 10 21 12 22 9 23 24 25 11 26 27 13 28 14 29 30 15 31 16 32 33 18 34 35 17 36 37 19 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.9339 1.9593 1.4497 1.4154 1.4763 1.4689 1.4831 1.4861 1.105 1.5655 1.5768 1.0945 1.5162 1.0965 1.58 1.0955 1.0928 1.0953 1.6143 1.0976 1.0922 1.5286 1.0985 1.5305 1.0962 1.0973 1.5269 1.0954 1.529 1.097 1.0966 1.524 1.0967 1.0934 1.5284 1.0967 1.0968 1.5203 1.0963 1.0963 1.0953 1.0948 1.0934 1.0946 1.0945 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 7 3 3 3 7 7 8 3 3 3 9 9 10 4 4 4 5 5 12 5 5 5 9 9 23 1 1 1 6 6 8 6 6 6 11 11 26 4 4 4 10 10 13 7 7 7 14 14 29 2 2 2 11 11 15 12 12 12 16 16 32 13 13 13 18 18 34 14 14 14 17 17 36 16 16 16 19 19 38 15 15 15 40 40 41 17 17 17 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">6 11 7 8 20 8 20 20 9 10 21 10 21 21 5 12 22 12 22 22 9 23 24 23 24 24 6 8 25 8 25 25 11 26 27 26 27 27 10 13 28 13 28 28 14 29 30 29 30 30 11 15 31 15 31 31 16 32 33 32 33 33 18 34 35 34 35 35 17 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">99.7029 118.9871 101.373 97.1831 116.3078 147.3416 97.9876 97.5166 96.4386 99.9461 109.6243 125.7052 111.577 110.6768 103.0959 108.1414 107.3098 113.1667 113.2095 111.2954 95.0649 111.9224 114.4633 110.1282 114.5614 109.9799 113.1681 112.5894 105.7696 105.4582 110.8807 109.0028 114.9694 107.0693 109.3468 108.6803 110.452 105.8759 118.2277 105.0377 107.3809 108.3651 108.8233 108.6621 110.4994 109.9833 110.1041 109.7175 108.709 107.7738 107.6554 110.3716 105.5061 111.4257 110.7623 110.9061 111.6753 109.4223 110.1888 109.5142 108.8897 107.0359 113.1105 111.3875 110.8134 108.3611 105.9683 106.8648 111.3371 109.6451 109.4742 109.6353 109.5286 107.1252 111.4978 109.8867 109.8534 109.0672 109.2185 107.2145 109.8308 111.0752 112.2635 107.7818 107.1476 108.5645 110.9925 110.2615 111.0096 108.0883 108.3063 108.0765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="138">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="138">6 6 6 5 5 5 11 11 11 7 7 7 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 26 26 26 27 27 27 4 4 4 10 10 10 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 11 11 11 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="138">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="138">5 5 5 6 6 6 7 7 7 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="138">7 8 20 9 10 21 5 12 22 10 13 28 4 12 22 4 12 22 4 12 22 9 23 24 9 23 24 9 23 24 1 8 25 1 8 25 1 8 25 11 26 27 11 26 27 11 26 27 14 29 30 14 29 30 14 29 30 1 6 25 1 6 25 1 6 25 4 13 28 4 13 28 4 13 28 2 15 31 2 15 31 2 15 31 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 35 17 36 37 17 36 37 17 36 37 40 41 42 40 41 42 40 41 42 19 38 39 19 38 39 19 38 39 43 44 45 43 44 45 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="138">-136.4189 70.5934 -31.4932 -52.4281 75.6017 -168.0954 -46.6891 -166.7726 73.0673 62.7803 -176.2559 -60.7072 78.0163 -165.4156 -37.5869 -158.6048 -42.0367 85.792 -40.9781 75.59 -156.5813 -50.8372 63.2463 -170.7564 -175.2356 -61.152 64.8453 67.0155 -178.9009 -52.9036 142.4704 18.9768 -98.8679 35.3032 -88.1903 153.965 -103.4454 133.061 15.2164 9.9608 130.7961 -114.93 115.4011 -123.7636 -9.4898 -105.5468 15.2885 129.5623 -65.2156 173.5043 54.8846 -178.7658 59.9541 -58.6656 52.4146 -68.8655 172.5148 -104.0001 19.86 138.961 140.4258 -95.7141 23.3869 15.8412 139.7013 -101.1977 -71.6982 169.0603 51.0666 168.3523 49.1109 -68.8828 52.6127 -66.6287 175.3776 57.8004 -63.3532 172.6796 -174.955 63.8914 -60.0759 -56.8586 -178.0122 58.0206 178.2751 -60.3064 57.1217 -60.2873 61.1311 178.5592 57.3411 178.7596 -63.8123 63.5545 -58.7863 -177.6154 -176.8904 60.7688 -58.0603 -53.0044 -175.3453 65.8257 178.6364 -59.8635 57.3857 57.2712 178.7713 -63.9796 -59.4587 62.0414 179.2906 172.8347 53.6981 -68.0674 -63.1509 177.7125 55.947 51.2372 -67.8994 170.3351 -178.6363 -57.5826 60.1417 59.858 -179.0884 -61.364 -57.4173 63.6363 -178.6393 -60.1818 -179.9267 60.3323 178.2876 58.5428 -61.1983 61.4091 -58.3357 -178.0768</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="138">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">270</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">270</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">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 13530 NPrTT= 65427 LenC2= 12209 LenP2D= 38287.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 244 RedAO= T EigKep= 1.21D-03 NBF= 244</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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 8 out of a maximum of 270</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="129">0.00199 0.00362 0.00380 0.00388 0.00425 0.00451 0.00497 0.00533 0.00558 0.00723 0.01019 0.01824 0.02222 0.02626 0.03155 0.03403 0.03431 0.03506 0.03523 0.03551 0.03571 0.03645 0.03847 0.03990 0.04583 0.04815 0.04833 0.04838 0.04872 0.04891 0.04906 0.05003 0.05030 0.05307 0.05452 0.05531 0.05546 0.05619 0.05622 0.05788 0.06113 0.06307 0.06723 0.07126 0.07677 0.08008 0.08229 0.08267 0.08342 0.08395 0.08418 0.08446 0.08550 0.08838 0.09176 0.09587 0.10294 0.11691 0.12208 0.12259 0.12267 0.12273 0.12341 0.12850 0.13722 0.14170 0.15858 0.15984 0.15996 0.16000 0.16009 0.16038 0.16320 0.16992 0.17340 0.17620 0.18479 0.20140 0.21156 0.21765 0.21903 0.21935 0.22005 0.22430 0.23048 0.23298 0.24460 0.25755 0.26041 0.29316 0.29458 0.29542 0.29750 0.29925 0.30033 0.30450 0.30764 0.31518 0.32295 0.33075 0.33709 0.33850 0.33947 0.33972 0.33991 0.34020 0.34040 0.34053 0.34067 0.34075 0.34095 0.34100 0.34114 0.34163 0.34189 0.34217 0.34261 0.34269 0.34287 0.34290 0.34300 0.34358 0.34428 0.34452 0.34558 0.34682 0.35497 0.35684 0.38909</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.27808188D-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">0.00095838 0.00000119 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000110 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="276">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138</array>
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                     </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">0.000085 0.000013 0.006968 0.000958</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.799879e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">9 13 5 6 7 11 7 8 20 9 10 21 12 22 9 23 24 25 11 26 27 13 28 14 29 30 15 31 16 32 33 18 34 35 17 36 37 19 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">2.0425 2.0662 1.5135 1.4689 1.5206 1.4995 1.5278 1.5366 1.1105 1.6007 1.5822 1.1016 1.5297 1.1067 1.5965 1.1026 1.1014 1.0998 1.6081 1.1073 1.1041 1.543 1.1045 1.5452 1.1097 1.1085 1.5356 1.1046 1.5443 1.1101 1.1062 1.5411 1.1032 1.1109 1.5459 1.1104 1.1109 1.5439 1.1091 1.1089 1.1049 1.1067 1.1039 1.1066 1.1056 1.1066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="92">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 7 3 3 3 7 7 8 3 3 3 9 9 10 4 4 4 5 5 12 5 5 5 9 9 23 1 1 1 6 6 8 6 6 6 11 11 26 4 4 4 10 10 13 7 7 7 14 14 29 2 2 2 11 11 15 12 12 12 16 16 32 13 13 13 18 18 34 14 14 14 17 17 36 16 16 16 19 19 38 15 15 15 40 40 41 17 17 17 43 43 44</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">6 11 7 8 20 8 20 20 9 10 21 10 21 21 5 12 22 12 22 22 9 23 24 23 24 24 6 8 25 8 25 25 11 26 27 26 27 27 10 13 28 13 28 28 14 29 30 29 30 30 11 15 31 15 31 31 16 32 33 32 33 33 18 34 35 34 35 35 17 36 37 36 37 37 19 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">96.277 119.9735 102.3143 97.9643 110.1005 147.5966 97.1799 99.2496 98.1354 103.7064 109.1873 122.536 109.7517 111.763 99.8713 106.1452 109.1838 117.1195 111.4655 111.9657 94.7811 113.9552 115.0431 110.3338 111.4707 110.3369 113.6655 111.3735 102.7939 105.6886 110.8963 112.6243 111.5136 108.3905 112.5214 106.0321 111.6036 106.3779 119.0026 104.2935 108.6688 108.2926 106.8712 109.4906 113.0653 107.8693 108.9746 109.7645 109.7602 107.2234 108.3425 109.4907 101.2817 115.9785 109.3285 111.3687 112.7344 109.239 108.7888 109.4454 110.0333 106.3975 114.2582 108.7986 106.8316 111.1445 109.176 106.2424 113.0058 109.3503 109.705 109.1135 109.1827 106.2582 112.9822 109.151 109.0617 109.5873 109.6235 106.2075 110.5253 111.3791 110.9909 107.8128 108.0511 107.9459 110.9721 111.5177 111.0167 107.7796 107.5978 107.7856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="137">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="137">6 6 6 5 5 5 11 11 11 7 7 7 3 3 3 8 8 8 20 20 20 3 3 3 7 7 7 20 20 20 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 5 5 5 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 26 26 26 27 27 27 4 4 4 10 10 10 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 11 11 11 31 31 31 12 12 12 32 32 32 33 33 33 13 13 13 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 16 16 16 38 38 38 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="137">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="137">5 5 5 6 6 6 7 7 7 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="137">7 8 20 9 10 21 5 12 22 10 13 28 4 12 22 4 12 22 4 12 22 9 23 24 9 23 24 9 23 24 1 8 25 1 8 25 1 8 25 11 26 27 11 26 27 11 26 27 14 29 30 14 29 30 14 29 30 1 6 25 1 6 25 1 6 25 4 13 28 4 13 28 4 13 28 2 15 31 2 15 31 2 15 31 16 32 33 16 32 33 16 32 33 18 34 35 18 34 35 18 34 35 17 36 37 17 36 37 17 36 37 40 41 42 40 41 42 40 41 42 19 38 39 19 38 39 19 38 39 43 44 45 43 44 45 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="137">-135.3574 70.0691 -32.8766 -52.2597 74.1878 -166.5403 -45.1033 -167.2487 71.8858 66.5041 -172.7269 -56.0143 78.0175 -168.014 -37.2485 -154.4952 -40.5267 90.2388 -34.4427 79.5259 -149.7086 -52.1839 62.5706 -168.575 179.3322 -65.9133 62.941 59.8015 174.5561 -56.5896 142.4593 20.0205 -102.3192 30.4282 -92.0106 145.6496 -103.707 133.8542 11.5144 9.7024 126.0548 -116.5879 118.8722 -124.7754 -7.4181 -107.7893 8.5631 125.9204 -63.7706 174.6655 58.5722 -174.1835 64.2526 -51.8407 55.2831 -66.2809 177.6258 -104.0703 19.8227 141.0492 138.1862 -97.9208 23.3057 15.2276 139.1206 -99.6529 -75.1788 166.0983 48.2281 167.0391 48.3162 -69.554 51.6135 -67.1094 175.0203 72.2535 -51.2903 -178.1919 -160.0709 76.3853 -50.5163 -43.8872 -167.431 65.6674 178.6677 -59.4255 56.3318 -60.8421 61.0647 176.822 56.7648 178.6715 -65.5711 66.4366 -58.4078 -172.7172 -170.62 64.5356 -49.7738 -44.7451 -169.5895 76.1011 180.0053 -58.2496 57.9156 58.2152 179.9602 -63.8745 -58.3611 63.384 179.5493 177.4316 57.607 -62.6984 -58.9778 -178.8024 60.8922 57.895 -61.9296 177.765 179.5882 -58.2194 57.4137 57.71 179.9024 -64.4646 -58.0297 64.1627 179.7958 -59.7954 -179.9705 59.8164 178.257 58.0819 -62.1312 62.0637 -58.1114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="137">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.6460"
                                 y3="-1.8295"
                                 z3="-2.0657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.4510"
                                 y3="3.3312"
                                 z3="1.3667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.8278"
                                 y3="-1.2511"
                                 z3="1.3462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.0561"
                                 y3="0.5343"
                                 z3="0.3835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.9440"
                                 y3="-1.5513"
                                 z3="0.2370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.9951"
                                 y3="-0.8920"
                                 z3="0.6307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.3096"
                                 y3="-0.8906"
                                 z3="0.6748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.6111"
                                 y3="-2.8061"
                                 z3="-0.1978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.0607"
                                 y3="-2.1804"
                                 z3="-0.2562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5793"
                                 y3="0.5460"
                                 z3="0.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2241"
                                 y3="1.1276"
                                 z3="0.7920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5235"
                                 y3="-1.3267"
                                 z3="-0.1222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.1093"
                                 y3="2.6078"
                                 z3="0.4281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7743"
                                 y3="-0.5871"
                                 z3="0.3585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.9600"
                                 y3="2.8017"
                                 z3="-1.0791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0083"
                                 y3="-0.9758"
                                 z3="-0.4563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.2587"
                                 y3="-0.2584"
                                 z3="0.0516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.9179"
                                 y3="4.2680"
                                 z3="-1.4923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.4939"
                                 y3="-0.6676"
                                 z3="-0.7347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.1072"
                                 y3="-0.9722"
                                 z3="-0.6898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8444"
                                 y3="-0.8332"
                                 z3="1.3186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.4894"
                                 y3="-0.9762"
                                 z3="1.7531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.5662"
                                 y3="-3.5819"
                                 z3="0.5743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.2497"
                                 y3="-3.2046"
                                 z3="-1.1490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.7768"
                                 y3="-2.9006"
                                 z3="0.1539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.4075"
                                 y3="1.2232"
                                 z3="0.3805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5059"
                                 y3="0.5461"
                                 z3="-0.9544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.2932"
                                 y3="1.0386"
                                 z3="1.8847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.6707"
                                 y3="-2.4081"
                                 z3="-0.0190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3735"
                                 y3="-1.1092"
                                 z3="-1.1872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.9680"
                                 y3="3.1696"
                                 z3="0.8113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.9480"
                                 y3="-0.8143"
                                 z3="1.4176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.6257"
                                 y3="0.4967"
                                 z3="0.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0559"
                                 y3="2.3099"
                                 z3="-1.4580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.8073"
                                 y3="2.3629"
                                 z3="-1.6131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.8454"
                                 y3="-0.7293"
                                 z3="-1.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.1586"
                                 y3="-2.0607"
                                 z3="-0.3973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.4163"
                                 y3="-0.4891"
                                 z3="1.1117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.1235"
                                 y3="0.8266"
                                 z3="-0.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.9389"
                                 y3="4.3470"
                                 z3="-2.5845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.7835"
                                 y3="4.8123"
                                 z3="-1.1010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.0081"
                                 y3="4.7688"
                                 z3="-1.1503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.3822"
                                 y3="-0.4229"
                                 z3="-1.7957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.3759"
                                 y3="-0.1418"
                                 z3="-0.3557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.6762"
                                 y3="-1.7435"
                                 z3="-0.6473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.9672999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.372107 1.530549 5.029372 0.000000 5.443895 2.872843 4.802119 2.883186 4.547635 4.550656 4.280319 5.713846 5.469134 3.030690 2.524554 4.911936 1.526938 5.243630 0.000000 7.868118 5.876050 6.114316 4.313415 5.033601 7.087750 3.868724 5.915613 7.173692 6.786924 5.775860 2.531597 6.309848 1.528968 6.272272 0.000000 9.286818 6.142369 7.271858 5.273099 6.338726 8.298314 5.028086 7.331243 8.544076 7.879614 6.670524 3.888855 6.993445 2.524772 7.022459 1.528439 0.000000 6.704538 3.305354 6.272596 4.290433 6.070866 5.953779 5.728371 7.224898 6.906620 4.388920 3.895369 6.256059 2.545748 6.374151 1.523989 7.268988 7.811678 0.000000 10.292674 7.544728 8.597750 6.643809 7.552978 9.589358 6.346809 8.399552 9.685448 9.195253 8.069763 5.051183 8.359964 3.877756 8.228929 2.520060 1.520339 8.936939 0.000000 3.012237 5.017612 2.177693 2.185127 1.104966 2.305281 1.968785 1.964477 2.337503 2.269978 2.572656 2.714484 3.750481 4.038970 3.796781 5.120828 6.448555 5.304671 7.607333 0.000000 3.533477 5.982892 2.059630 4.237732 3.177711 1.094520 4.203985 3.343566 2.215655 2.214242 3.314818 5.579767 4.484891 6.692499 5.223143 8.052050 9.208806 6.518267 10.541533 3.397831 0.000000 5.693232 4.324867 2.368661 2.084506 2.164240 3.661777 1.096534 3.400977 4.253304 3.788310 2.878501 2.170015 4.142043 2.705009 4.939094 4.155010 5.114349 6.325721 6.506797 2.918374 4.357874 0.000000 3.790260 7.244856 2.469189 4.428472 2.150405 3.046391 3.282045 1.095454 2.210761 4.273014 4.726925 3.888095 6.208262 5.277816 6.622051 6.239306 7.609082 8.143222 8.670169 2.935841 3.646852 3.522035 0.000000 2.910926 7.206789 3.221240 4.246533 2.178956 3.400275 3.333506 1.092792 2.264023 4.181419 4.747220 3.503065 6.024197 5.031544 6.013689 5.752734 7.244364 7.487837 8.159127 2.283589 4.294771 4.051224 1.792286 0.000000 2.467993 7.627615 2.817983 5.151929 3.138833 2.207457 4.583678 2.196106 1.095294 3.648754 4.811428 5.535935 6.126436 6.950615 6.478493 8.042697 9.414454 7.891268 10.548136 3.399606 2.373866 4.945828 2.351097 2.859405 0.000000 3.919152 4.506027 3.090338 3.531447 3.713122 2.169503 4.286210 4.449353 3.479964 1.097560 2.223895 5.573998 2.683488 6.441453 3.257660 7.780098 8.798087 4.356179 10.141820 3.355101 2.302106 4.680515 5.149459 5.157604 4.146499 0.000000 2.859771 4.678413 2.997083 2.890322 2.873683 2.195448 3.556043 3.551106 2.868639 1.092169 2.243004 4.520620 2.848228 5.557730 2.737351 6.708136 7.870722 4.082110 9.083927 2.081252 2.976673 4.315064 4.501149 3.960260 3.837090 1.747371 0.000000 5.419163 2.926871 2.412158 2.080512 3.089407 2.862900 2.784715 4.384015 4.250820 2.226456 1.098494 4.189999 2.148928 4.638614 3.464629 6.135470 6.926028 4.687644 8.391144 3.271997 3.214456 2.693399 4.810478 5.216318 4.968021 2.601338 3.126290 0.000000 5.726348 6.028880 3.929621 3.380334 2.763385 4.948773 2.153313 3.310677 4.742811 5.178129 4.640987 1.096241 5.752178 2.162517 5.931813 2.776164 4.183293 7.310388 5.177338 3.198204 5.889466 2.566349 3.493899 3.231106 5.472450 6.255722 5.200602 4.928338 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="244">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="244">1.21147 0.77473 1.32215 1.35065 1.00043 0.49948 0.52843 0.20783 0.03383 0.03189 0.02396 1.21126 0.77192 1.09066 1.31324 1.26113 0.29758 0.48759 0.46197 0.03153 0.04254 0.03707 1.13237 0.85926 0.94499 0.93338 0.99318 1.34365 1.09940 0.17687 0.44838 0.30999 1.13235 0.85936 0.93827 0.93220 1.08027 1.03184 1.30936 0.31141 0.24538 0.44482 1.17428 0.81378 0.74081 0.53285 0.85617 0.92748 0.83374 0.00075 0.09096 -0.03602 1.17444 0.81390 0.74660 0.54344 0.83378 0.86977 0.84726 0.02800 0.04750 0.15059 1.17438 0.81385 0.74369 0.55554 0.90975 0.70610 0.95536 0.00571 0.00172 0.20992 1.17428 0.81401 0.72870 0.62950 0.81970 0.90167 0.95481 0.06523 0.11386 0.35450 1.17455 0.81384 0.72829 0.79016 0.90242 0.90003 0.74579 0.24669 0.22851 0.04230 1.17432 0.81409 0.72340 0.65739 0.86689 0.85227 0.93177 0.17220 0.17181 0.19226 1.17449 0.81396 0.74145 0.55476 0.74339 0.83925 0.94225 0.00171 -0.07167 0.13379 1.17423 0.81411 0.72519 0.61799 0.87378 0.91094 0.90606 0.07417 0.19725 0.16802 1.17446 0.81390 0.71918 0.81899 0.81284 0.88011 0.87807 0.20176 0.13347 0.15365 1.17424 0.81418 0.72367 0.61674 0.86229 0.92199 0.89681 0.03375 0.17968 0.15060 1.17423 0.81423 0.72582 0.58912 0.94461 0.89461 0.84663 0.22056 0.08001 0.07681 1.17427 0.81420 0.72548 0.59854 0.87304 0.90281 0.89809 0.04526 0.16645 0.16893 1.17426 0.81425 0.72597 0.59051 0.86509 0.90887 0.90176 0.05094 0.17916 0.16000 1.17420 0.81432 0.72397 0.68873 0.93167 0.87359 0.92148 0.22820 0.12885 0.20558 1.17422 0.81433 0.72669 0.66840 0.89531 0.91789 0.90936 0.17171 0.22214 0.20408 0.51625 0.26604 0.52360 0.23454 0.51966 0.21944 0.51564 0.22693 0.51438 0.22482 0.51658 0.15422 0.51725 0.25884 0.51581 0.23090 0.51670 0.21554 0.51667 0.27268 0.51628 0.26846 0.51573 0.18533 0.51945 0.28811 0.51560 0.23853 0.51242 0.22266 0.52017 0.25415 0.51933 0.28261 0.51963 0.29489 0.51954 0.27956 0.51907 0.27419 0.51540 0.26708 0.51586 0.27574 0.51329 0.24646 0.51587 0.27233 0.51633 0.26538 0.51586 0.27414</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6029 -1.8541 -0.4412</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4903</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.4425 -137.5912 -141.1217</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9963 5.1568 -6.3532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9426 -0.2060 -3.7366 5.9963 5.1568 -6.3532</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-33.3995 -91.0573 26.8856 -4.8389 -0.8420 48.7541 -27.6441 -11.3671 5.0364 -6.6566</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6961.2812 -3893.5017 -1112.1347 165.6584 280.8483 178.7955 -272.8420 194.5469 -224.7232 -1734.2046 -1347.7147 -864.2996 -121.2779 99.4231 82.2164</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.685081"
                                 y3="-1.862203"
                                 z3="-2.175745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.120822"
                                 y3="3.436631"
                                 z3="1.739052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.937494"
                                 y3="-1.272829"
                                 z3="1.489665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.003463"
                                 y3="0.449124"
                                 z3="0.377905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.023264"
                                 y3="-1.645558"
                                 z3="0.342578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.085565"
                                 y3="-0.88375"
                                 z3="0.66012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.296691"
                                 y3="-0.994985"
                                 z3="0.753277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.757201"
                                 y3="-2.917389"
                                 z3="-0.110009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.185003"
                                 y3="-2.212695"
                                 z3="-0.22668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.654404"
                                 y3="0.512978"
                                 z3="0.054684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.312383"
                                 y3="1.066581"
                                 z3="0.746424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5457"
                                 y3="-1.394098"
                                 z3="-0.034635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.152982"
                                 y3="2.55495"
                                 z3="0.371909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.797297"
                                 y3="-0.578817"
                                 z3="0.361061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.653615"
                                 y3="2.840558"
                                 z3="-1.051904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.045807"
                                 y3="-0.965081"
                                 z3="-0.46161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.301821"
                                 y3="-0.15298"
                                 z3="-0.070857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.72439"
                                 y3="4.324376"
                                 z3="-1.461951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.54727"
                                 y3="-0.532493"
                                 z3="-0.900596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.229663"
                                 y3="-0.99823"
                                 z3="-0.535791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.979276"
                                 y3="-0.794069"
                                 z3="1.297957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.457991"
                                 y3="-1.061091"
                                 z3="1.846198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.784154"
                                 y3="-3.713831"
                                 z3="0.651953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.428681"
                                 y3="-3.325477"
                                 z3="-1.078818">
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                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.004705"
                                 y3="-2.857161"
                                 z3="0.122953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.445146"
                                 y3="1.252927"
                                 z3="0.285657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.563863"
                                 y3="0.487233"
                                 z3="-1.045374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.452875"
                                 y3="0.97426"
                                 z3="1.838077">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.72968"
                                 y3="-2.473918"
                                 z3="0.142902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.343983"
                                 y3="-1.269194"
                                 z3="-1.117444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.097527"
                                 y3="3.087927"
                                 z3="0.58165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.00535"
                                 y3="-0.729106"
                                 z3="1.4411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.576767"
                                 y3="0.497459"
                                 z3="0.232345">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.37223"
                                 y3="2.447899"
                                 z3="-1.154294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.286012"
                                 y3="2.24102"
                                 z3="-1.7409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.836244"
                                 y3="-0.813494"
                                 z3="-1.54146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.257469"
                                 y3="-2.048223"
                                 z3="-0.334929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.512755"
                                 y3="-0.305358"
                                 z3="1.007321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.087158"
                                 y3="0.927898"
                                 z3="-0.1945">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.394961"
                                 y3="4.453172"
                                 z3="-2.508739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.756151"
                                 y3="4.716535"
                                 z3="-1.381035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.073891"
                                 y3="4.943485"
                                 z3="-0.82001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.372262"
                                 y3="-0.359339"
                                 z3="-1.979427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.430098"
                                 y3="0.062319"
                                 z3="-0.602065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.800327"
                                 y3="-1.601862"
                                 z3="-0.770112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.9672999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.443569 1.545235 5.042353 0.000000 5.706905 2.957108 5.002786 2.862702 4.712373 4.766118 4.344324 5.937932 5.711767 3.262718 2.610546 4.878948 1.535638 5.059387 0.000000 7.969298 6.294718 6.300958 4.364092 5.177378 7.219512 3.941156 6.132702 7.341412 6.880701 5.856380 2.572333 6.333464 1.544267 6.075846 0.000000 9.387034 6.557730 7.489791 5.351310 6.511944 8.450834 5.141935 7.581114 8.734580 7.985035 6.775173 3.956025 7.013802 2.576923 6.737280 1.545888 0.000000 6.895575 3.427666 6.443009 4.351140 6.243859 6.099419 5.851961 7.438926 7.093223 4.533420 3.979433 6.315971 2.584106 6.306105 1.541059 7.192622 7.635253 0.000000 10.396881 8.001307 8.846053 6.739402 7.752250 9.764769 6.482201 8.676232 9.899210 9.310015 8.188031 5.148587 8.393179 3.956794 7.953183 2.576268 1.543904 8.762496 0.000000 3.076519 5.163982 2.163077 2.109567 1.110480 2.210809 1.997865 2.035377 2.322461 2.159236 2.431947 2.847896 3.668090 4.146886 3.915929 5.276096 6.602341 5.426160 7.799403 0.000000 3.646103 5.907977 2.105905 4.272497 3.221147 1.101635 4.315199 3.380602 2.228876 2.238165 3.298262 5.714997 4.478999 6.844418 5.458240 8.217498 9.403372 6.664072 10.756869 3.311296 0.000000 5.829481 4.511615 2.431110 2.154816 2.190112 3.740991 1.106736 3.489938 4.346771 3.920997 2.978375 2.198076 4.224277 2.812575 4.985733 4.267038 5.287954 6.430019 6.701016 2.919931 4.478974 0.000000 3.877876 7.479293 2.585299 4.538818 2.225403 3.114979 3.425246 1.102557 2.233334 4.356602 4.804564 4.115883 6.306696 5.559013 6.865950 6.540955 7.963238 8.378811 9.052289 3.015408 3.709568 3.672937 0.000000 2.904438 7.487820 3.327065 4.291933 2.237601 3.425084 3.429967 1.101386 2.247018 4.185805 4.757647 3.696957 6.063005 5.241782 6.214615 5.993532 7.508687 7.691754 8.452710 2.398033 4.308436 4.152432 1.809073 0.000000 2.525097 7.696984 2.941321 5.202108 3.225710 2.242257 4.729378 2.260347 1.099769 3.631227 4.799278 5.742158 6.122519 7.177379 6.713724 8.290501 9.693378 8.052755 10.853382 3.404471 2.374369 5.109901 2.438149 2.880880 0.000000 3.977449 4.426855 3.178379 3.542247 3.777562 2.198843 4.390116 4.516331 3.512934 1.107315 2.189911 5.658434 2.637558 6.506079 3.478834 7.848078 8.866403 4.459870 10.219750 3.263564 2.345260 4.798379 5.249929 5.185529 4.151193 0.000000 2.838083 4.864104 3.149060 2.935701 2.974669 2.249550 3.689836 3.621749 2.888890 1.104078 2.261059 4.631362 2.876583 5.644162 3.031045 6.792476 7.951638 4.275613 9.169163 2.060671 3.022636 4.459832 4.597587 3.978255 3.824393 1.770477 0.000000 5.398058 2.923969 2.325006 2.128095 3.047053 2.739610 2.848806 4.362636 4.173748 2.199305 1.104521 4.255305 2.176732 4.759999 3.531837 6.267782 7.109192 4.758587 8.589118 3.094477 3.130722 2.791796 4.847147 5.195825 4.912563 2.541025 3.128223 0.000000 5.921989 6.330143 4.087120 3.402826 2.881796 5.097326 2.147850 3.524056 4.935477 5.305612 4.706753 1.109676 5.801008 2.186048 5.945697 2.829570 4.265283 7.403703 5.297848 3.375795 6.062031 2.552350 3.760791 3.491847 5.747211 6.378760 5.349292 4.989209 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6.549761 6.526263 3.167285 2.568816 7.412039 3.097284 2.539934 4.773466 5.967189 0.000000 8.155201 7.176132 6.504456 4.984119 5.339222 7.501084 4.240432 6.081307 7.445075 7.381432 6.472602 2.805663 7.138753 2.185328 6.966562 1.110876 2.179989 8.166953 2.803677 5.590299 8.490181 4.490855 6.344241 5.875121 8.314297 8.403154 7.311897 6.816552 2.607538 3.115704 8.222294 2.542076 3.102750 5.998462 7.148744 1.776992 0.000000 9.856766 6.603851 7.528271 5.596222 6.705039 8.624742 5.267584 7.805344 8.989531 8.263152 6.966547 4.243648 7.281288 2.804664 7.222279 2.178285 1.109135 8.150689 2.182191 6.951364 9.509046 5.179332 8.061566 7.852173 9.893221 9.121021 8.370992 7.130748 4.445394 4.777265 8.343378 2.579691 3.140880 6.219163 7.762731 3.092761 2.532776 0.000000 9.416059 5.890404 7.551513 5.138174 6.651946 8.414621 5.248270 7.851027 8.848333 7.756677 6.469829 4.237823 6.473598 2.796838 6.111455 2.176954 1.108903 6.849569 2.182485 6.612767 9.348413 5.435965 8.335290 7.831307 9.853396 8.551982 7.710791 6.848762 4.791540 4.437386 7.542402 3.123264 2.582545 5.046003 6.688269 2.532101 3.092799 1.773817 0.000000 7.128796 4.398081 7.152184 4.952157 6.761604 6.764891 6.387609 7.869866 7.577989 5.215492 4.786100 6.639121 3.532135 6.614166 2.188560 7.298536 7.720961 1.104933 8.696986 5.857222 7.407550 7.078143 8.866780 7.976255 8.567207 5.230090 4.751237 5.667171 7.715561 6.140449 3.783270 7.349786 5.656181 2.538548 2.505427 6.824698 8.284847 8.361064 6.916422 0.000000 6.901604 3.859549 6.644267 4.939728 6.632059 6.107115 6.433577 7.739013 7.168569 4.531892 4.247961 7.074945 2.847644 7.197885 2.200727 8.172442 8.674313 1.106736 9.835137 5.800877 6.518132 6.978426 8.672076 8.054349 8.042316 4.198469 4.318804 4.945632 8.134864 6.746056 2.573137 7.764750 6.259215 3.118995 2.545331 7.866501 9.111526 9.152084 7.911543 1.787153 0.000000 7.822794 2.976125 6.888409 4.651910 6.757841 6.724406 6.154510 8.070377 7.825725 5.201302 4.360959 6.588236 2.879273 6.335178 2.193663 7.211901 7.445366 1.103872 8.592590 6.059750 7.256539 6.591396 8.946553 8.383208 8.785816 5.119382 5.109691 4.972099 7.694020 6.379359 3.082669 6.839052 5.282101 2.557092 3.101708 6.996603 8.238930 7.880362 6.569066 1.787540 1.787807 0.000000 10.170904 8.204693 9.051028 6.839023 7.857473 9.833245 6.692106 8.725052 9.891833 9.294044 8.277517 5.305530 8.405425 4.278601 7.775770 2.843077 2.197969 8.518654 1.106566 7.764119 10.866673 7.078593 9.203472 8.394271 10.878445 10.203505 9.024605 8.808212 5.525332 5.182127 9.496320 4.813817 4.475693 6.675464 8.091226 2.613324 3.166868 3.108429 2.548419 8.320803 9.601754 8.427164 0.000000 11.389796 8.384052 9.690703 7.500991 8.675743 10.633312 7.337597 9.670949 10.862641 10.115908 8.902692 6.088453 8.990612 4.775093 8.559637 3.539591 2.204109 9.241224 1.105580 8.724713 11.598159 7.474378 10.036648 9.496442 11.823862 10.976180 10.012809 9.257058 6.283490 6.251347 10.066336 4.937537 4.943724 7.470572 9.056172 3.816451 3.819859 2.530121 2.530752 9.173143 10.327424 8.954503 1.787159 0.000000 10.582408 8.734879 9.031300 7.191791 7.902441 10.014595 6.707183 8.683182 10.018745 9.723415 8.673900 5.309915 9.046460 4.283740 8.681922 2.843950 2.198577 9.603141 1.106623 8.056055 11.005875 6.882060 8.954105 8.413247 10.914305 10.688040 9.598342 9.030748 5.225471 5.477499 10.148556 4.478060 4.821881 7.607141 9.005502 3.162640 2.618158 2.549125 3.109014 9.563391 10.654046 9.492046 1.785930 1.787275 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2186236 0.1311804 0.0965371</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= 236 236 236 236 237 MxSgAt= 45 MxSgA2= 45.</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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= 13530 NPrTT= 65427 LenC2= 12140 LenP2D= 37931.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 244 RedAO= T EigKep= 1.35D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-762.902641482856</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.008919985108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106278502252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.284070628362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.275150643254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.294475009651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010404381289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302071303798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007596294146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302288813373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217509575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302311329887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022516514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302312742464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001412577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302312846068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302312870789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302312872288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302312872341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.302312872364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-763.302312872</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.429645226552e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.785744402452e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.769874872153e+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=      200176 IEndB=      200176 NGot=   402653184 MDV=   402529429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529429 LenY=   402469452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.30614093e-01 -7.29447017e-01 -1.73561795e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="45">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="45">35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010640900 0.003907781 -0.031208107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018346374 0.014476844 0.014412899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009436736 0.001646710 0.050726401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003000190 0.004476485 -0.013190914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008371857 0.003463365 -0.007983648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005716028 0.016280006 0.006202293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022177309 -0.011707922 0.002271397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004516240 -0.026830302 -0.001767766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468394 -0.012527304 0.005672263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008331720 0.000206237 -0.010591947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016732571 -0.009641475 0.006111633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007058767 0.013353415 0.004843652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008660331 -0.015192617 -0.018677183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002955964 -0.003403183 -0.007560265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006287899 0.013755095 -0.005845516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001064372 0.004855286 0.008563567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000617759 -0.003453987 -0.004405552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001047079 0.005125729 -0.004980533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006441894 0.002241008 0.000724698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006958233 0.014238649 0.000085321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005342783 -0.001745290 0.001158794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000170259 -0.005267094 0.006626697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001915988 -0.006304662 0.001477681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003063839 -0.002785412 -0.006760415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004572786 0.000823590 0.001590689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001582221 0.007927550 0.002266793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001262489 0.003510881 -0.007814597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004628032 -0.002711315 0.005703550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000938459 -0.007298324 0.001896958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003353641 0.000384203 -0.006821971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004184215 0.001682487 0.002555315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001263193 -0.001234330 0.007748113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003581806 0.005436604 0.000620177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003223161 -0.006091536 0.003112445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007799472 -0.007166204 0.000756662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000870563 0.001304412 -0.007899390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001988267 -0.008488443 -0.000637686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000611263 -0.000674786 0.007983489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002420244 0.007516222 0.000884696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650840 0.001611233 -0.006975257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005446499 0.005139786 0.002654169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004617350 0.003107646 0.003685253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076934 0.000935644 -0.007436715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007884374 0.002291346 0.000550711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001791105 -0.007174028 -0.000328852</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050726401</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008849788</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331735494187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331751240390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015746203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331751214290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331751288901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331751295011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331751295907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331751295936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331751295932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-763.331751296</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.416218539680e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.727675309067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.741642218965e+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=      200176 IEndB=      200176 NGot=   402653184 MDV=   402529429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529429 LenY=   402469452</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="244">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="244">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="244">-18.779779 -18.763910 -9.980454 -9.980068 -9.967871 -9.962160 -9.959047 -9.958116 -9.929940 -9.921242 -9.903086 -9.899630 -9.884745 -9.884642 -9.884385 -9.883702 -9.876697 -0.974391 -0.917866 -0.767212 -0.765676 -0.731729 -0.716257 -0.700821 -0.689639 -0.686620 -0.662887 -0.647755 -0.614093 -0.584226 -0.558782 -0.543449 -0.531393 -0.522592 -0.510104 -0.503963 -0.469485 -0.457340 -0.439357 -0.431106 -0.417617 -0.411446 -0.406560 -0.392668 -0.379685 -0.376764 -0.373669 -0.367214 -0.362989 -0.358152 -0.355638 -0.341286 -0.337226 -0.330642 -0.324327 -0.320413 -0.314417 -0.307927 -0.305049 -0.298835 -0.294165 -0.287638 -0.283293 -0.280189 -0.271957 -0.267668 -0.261202 -0.254732 -0.250636 -0.231420 -0.227823 -0.224423 -0.209927 -0.067543 -0.050094 0.014265 0.023218 0.023866 0.034287 0.042952 0.045773 0.046745 0.056123 0.062023 0.082013 0.085584 0.091765 0.096491 0.098876 0.107644 0.111122 0.116558 0.124118 0.125700 0.129739 0.134071 0.135934 0.146304 0.147748 0.148459 0.153569 0.160241 0.167335 0.169393 0.173204 0.174103 0.179529 0.181794 0.183654 0.185200 0.190093 0.193910 0.202151 0.204589 0.210919 0.213388 0.220865 0.225377 0.228974 0.234406 0.238310 0.243299 0.254216 0.258100 0.261096 0.270429 0.275960 0.281721 0.286949 0.289144 0.296938 0.312454 0.315701 0.318309 0.321892 0.329451 0.337690 0.340432 0.346936 0.349827 0.352936 0.358614 0.368739 0.373492 0.385346 0.388713 0.394338 0.402822 0.410632 0.419372 0.430097 0.432389 0.437203 0.443714 0.449917 0.456325 0.463466 0.472976 0.483115 0.486254 0.490811 0.494954 0.501761 0.509451 0.515761 0.526614 0.538966 0.548037 0.566608 0.587351 0.603189 0.629680 0.650367 0.653221 0.716801 0.737237 0.746918 0.783262 0.853511 0.884659 0.889540 0.894605 0.900527 0.909086 0.916500 0.931297 0.955225 0.966531 0.983606 0.991644 1.003671 1.012924 1.027872 1.037490 1.038677 1.058042 1.059780 1.079705 1.084809 1.085937 1.089107 1.092369 1.109616 1.115131 1.121360 1.150760 1.155334 1.158781 1.185118 1.188591 1.192247 1.208484 1.220823 1.244987 1.248269 1.301561 1.326171 1.339605 1.376335 1.402625 1.439248 1.475367 1.569399 1.668082 1.953026 6.529119 7.136691 22.428644 22.497614 22.511159 22.553988 22.566629 22.588302 22.607001 22.616372 22.629065 22.643323 22.650304 22.662910 22.673144 22.688285 22.700439 41.512948 41.614334</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="244">29.116301 29.117837 15.960172 15.959286 15.960673 15.958749 15.958925 15.955270 15.956610 15.957128 15.957772 15.956666 15.959311 15.958015 15.957516 15.957287 15.957717 2.226055 2.467468 1.020198 1.204445 1.318713 1.332586 1.236983 1.293263 1.212061 1.479545 1.454334 1.396866 1.481508 1.409852 1.426854 1.383006 1.376210 1.213380 1.335079 1.286245 1.148477 1.160022 1.291612 0.925610 1.089433 0.978277 1.137008 1.117775 1.084790 1.271013 1.234461 1.195826 1.163486 1.174632 1.302435 1.340332 1.323160 1.145941 1.133259 1.317107 1.203407 1.288692 1.503747 1.310620 1.127916 1.220654 1.198636 1.103910 1.527471 1.646929 0.935460 1.060096 0.815891 0.920954 2.066824 2.185181 1.411340 1.350310 0.961603 1.200373 1.419523 0.725044 0.793220 1.170768 0.435700 0.786716 0.633212 1.364457 1.648397 0.984819 1.143015 1.180070 1.172298 1.207790 1.065941 1.233798 1.122703 1.237355 1.296330 1.420598 1.298680 1.190750 1.260280 1.250910 1.211483 1.202928 1.343010 1.144569 1.003548 1.351164 1.100087 1.076256 1.179926 1.258711 1.347576 1.302180 1.260398 1.476119 1.478030 1.521116 1.728467 1.523293 1.425802 1.385346 1.541547 1.591354 1.735872 1.502659 1.549397 1.406892 1.365860 1.527016 1.499069 1.410085 1.257048 1.523190 1.449678 1.457002 1.693209 1.764179 1.468998 1.691405 1.748832 1.731000 1.599137 1.829001 1.605897 1.699446 1.806728 1.718228 1.955116 1.552994 1.892214 1.945954 1.728285 1.858987 2.038718 1.989283 1.972481 1.542575 1.775495 1.688681 1.616073 1.799274 1.733315 2.157413 1.755195 1.797577 2.202023 1.839641 1.636219 1.846272 1.963277 1.912809 1.880438 1.879792 1.693420 1.873602 1.995056 2.395952 2.531287 3.076665 2.819219 2.864778 2.804771 3.052362 3.003358 2.982980 2.929128 3.079057 3.082309 3.054391 3.036278 2.859816 2.755182 2.995406 2.926153 2.948669 2.755676 3.053530 2.763117 2.637142 2.630698 2.768294 2.614820 2.794747 2.730992 2.663306 2.639032 2.656680 2.657183 2.797677 2.762797 2.646837 2.675936 2.724449 2.887454 2.790210 2.758406 2.951909 2.791130 3.142009 3.036710 2.964370 3.030325 2.975472 5.200229 5.501628 3.144332 3.307574 57.412008 57.415439 57.417477 57.418574 57.404648 57.412066 57.390196 57.400071 57.387591 57.379771 57.391090 57.371592 57.380685 57.379165 57.375039 105.846452 105.837580</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.416218539680D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4651.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T23:04:26.000+02:00</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="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">0.015141 -0.006504 -0.241468 -0.285244 0.065199 -0.055265 -0.076031 -0.556254 -0.572577 -0.556385 0.126620 -0.461736 -0.586430 -0.373948 -0.366624 -0.367072 -0.370816 -0.690577 -0.704131 0.217707 0.241862 0.260905 0.257436 0.260798 0.329198 0.223910 0.253289 0.267762 0.210651 0.215269 0.298939 0.192438 0.245872 0.264925 0.225681 0.198061 0.185484 0.200904 0.206746 0.217520 0.208403 0.240250 0.211799 0.218292 0.210000</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="244">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="244">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="244">1.21383 0.76840 1.33029 1.34695 0.97561 0.52986 0.54863 0.22395 0.03432 0.03187 0.02318 1.21314 0.76774 1.19683 1.28488 1.16887 0.41702 0.49562 0.40949 0.03452 0.04067 0.03441 1.13252 0.85915 0.95404 0.94943 0.98678 1.32096 1.06937 0.21168 0.44590 0.32393 1.13243 0.85931 0.94230 0.94585 1.06428 1.03212 1.29184 0.32152 0.27153 0.44910 1.17444 0.81377 0.73688 0.60820 0.83672 0.90758 0.80703 0.01263 0.09822 -0.02945 1.17453 0.81391 0.74505 0.55795 0.83139 0.85806 0.82060 0.05567 0.06170 0.13214 1.17450 0.81385 0.74450 0.58755 0.88955 0.68629 0.94738 -0.00514 0.01770 0.19999 1.17434 0.81407 0.72803 0.64855 0.80814 0.88762 0.94800 0.07774 0.11761 0.31062 1.17470 0.81386 0.73354 0.77983 0.90642 0.88153 0.68906 0.23749 0.19279 0.10302 1.17434 0.81411 0.72281 0.66149 0.86210 0.85458 0.92366 0.17351 0.16220 0.20718 1.17453 0.81395 0.74135 0.57468 0.73815 0.82311 0.94660 -0.00805 -0.06231 0.14525 1.17428 0.81414 0.72435 0.63378 0.86194 0.90303 0.90310 0.06972 0.18331 0.16431 1.17459 0.81387 0.72593 0.81492 0.83607 0.86138 0.81215 0.22646 0.10918 0.13793 1.17428 0.81422 0.72303 0.62776 0.85298 0.91215 0.89515 0.03641 0.17009 0.15159 1.17428 0.81425 0.72670 0.60300 0.93719 0.88597 0.83986 0.21520 0.08091 0.07509 1.17431 0.81423 0.72404 0.61543 0.86312 0.89350 0.89352 0.04944 0.15896 0.16934 1.17431 0.81428 0.72435 0.60870 0.85523 0.89856 0.89599 0.05606 0.17224 0.15968 1.17424 0.81435 0.72338 0.69700 0.92113 0.86446 0.92121 0.21367 0.13263 0.21252 1.17426 0.81436 0.72489 0.68427 0.88625 0.91195 0.90051 0.17345 0.22369 0.20347 0.51375 0.25966 0.51970 0.24432 0.51380 0.23671 0.51126 0.23355 0.50917 0.23658 0.51424 0.17240 0.51283 0.26263 0.50936 0.22982 0.51079 0.21344 0.51085 0.28965 0.51130 0.28068 0.51209 0.21609 0.51345 0.29965 0.51117 0.25385 0.50864 0.22631 0.51149 0.27778 0.51368 0.29661 0.51372 0.30306 0.51416 0.28941 0.51384 0.28482 0.51056 0.27167 0.51078 0.28464 0.50831 0.25335 0.51099 0.27938 0.51135 0.27194 0.51102 0.28060</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="45">Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="45">-0.026905 -0.063190 -0.253760 -0.310283 0.033983 -0.050998 -0.056167 -0.514718 -0.512237 -0.555995 0.112743 -0.431960 -0.512481 -0.357664 -0.352447 -0.355881 -0.359405 -0.674599 -0.697109 0.226584 0.235982 0.249491 0.255194 0.254252 0.313359 0.224542 0.260820 0.275772 0.199499 0.208021 0.271812 0.186898 0.234978 0.265054 0.210730 0.189705 0.183223 0.196429 0.201333 0.217765 0.204582 0.238334 0.209628 0.216706 0.208383</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">5.14275111e-01 -8.60832344e-01 -3.38876426e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3072 -2.1880 -0.8613</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6903</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-132.3084 -138.1359 -143.6943</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2468 5.2378 -8.9390</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7378 -0.0897 -5.6481 5.2468 5.2378 -8.9390</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.3483 -94.8654 11.6351 -13.2254 -3.5771 45.3116 -39.8420 -13.3895 -6.3324 -9.9056</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7056.9519 -4025.2171 -1285.0976 228.2302 259.0773 206.2099 -361.5282 134.0013 -283.7420 -1790.4225 -1424.2213 -926.3898 -150.2911 72.8361 95.9200</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-763.3317513</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.557E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.411E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.2658859,-0.0666802,-4.1992057,3.9008497,3.8942011,-6.6459167</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C15H26Br2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5142751 -0.8608323 -0.3388764</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.68508074"
                        y3="-1.86220281"
                        z3="-2.17574469">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011751 0.000018162 -0.000032297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009296 0.000004558 -0.000019389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000057763 -0.000038731 -0.000019317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000038478 -0.000039227 0.000044154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000066219 0.000073781 0.000011466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031397 -0.000034449 0.000040152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000026727 -0.000005636 0.000041470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023573 -0.000084361 0.000061002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000017217 0.000042748 -0.000084726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028640 0.000025410 -0.000003112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000024489 -0.000025335 -0.000042713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000030299 -0.000006148 -0.000020397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000065957 0.000067845 0.000015595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002883 -0.000014359 0.000000983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035509 -0.000001954 -0.000045710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000010408 0.000016612 0.000019797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004691 -0.000012247 -0.000010676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002669 0.000043820 0.000001992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000020680 0.000005938 0.000002568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005758 -0.000004706 -0.000015115</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000011070 0.000012143 0.000002906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000019572 0.000003503 -0.000004414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013090 -0.000017276 -0.000005283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007507 0.000019570 0.000001348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015745 0.000007657 0.000032652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001110 0.000006628 0.000004288</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005064 -0.000003437 -0.000010192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004463 -0.000016461 -0.000003767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005109 -0.000006897 -0.000006467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002838 0.000001733 0.000000002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000024901 0.000011392 -0.000005256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000004873 -0.000001136 -0.000004679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000006545 0.000002696 -0.000002466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000022463 0.000007275 0.000009928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000013810 -0.000020509 0.000015107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002260 -0.000000722 -0.000003595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003475 -0.000004385 -0.000000317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000004052 -0.000000647 0.000008224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002853 0.000003753 0.000003007</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000007867 -0.000007708 0.000013043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000002118 -0.000015485 -0.000003163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000001110 -0.000002196 0.000013924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000001253 -0.000002303 -0.000001530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000001859 -0.000003852 -0.000000226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002925 -0.000005058 0.000001197</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.12082189"
                        y3="3.43663074"
                        z3="1.73905174"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.93749411"
                        y3="-1.27282851"
                        z3="1.48966493"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.00346282"
                        y3="0.44912376"
                        z3="0.37790456"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.02326373"
                        y3="-1.64555824"
                        z3="0.34257814"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.08556471"
                        y3="-0.88374993"
                        z3="0.66011972"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.29669121"
                        y3="-0.99498484"
                        z3="0.75327697"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.75720142"
                        y3="-2.91738937"
                        z3="-0.11000948"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.18500268"
                        y3="-2.21269503"
                        z3="-0.22668016"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.65440433"
                        y3="0.51297776"
                        z3="0.05468443"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31238255"
                        y3="1.06658134"
                        z3="0.74642388"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.54570022"
                        y3="-1.39409758"
                        z3="-0.03463455"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.15298235"
                        y3="2.55494961"
                        z3="0.3719088"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.79729718"
                        y3="-0.57881726"
                        z3="0.36106073"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.65361517"
                        y3="2.84055842"
                        z3="-1.05190418"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.04580654"
                        y3="-0.96508067"
                        z3="-0.46160975"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.3018212"
                        y3="-0.1529798"
                        z3="-0.07085713"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.72439033"
                        y3="4.32437644"
                        z3="-1.46195113"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.54726981"
                        y3="-0.53249324"
                        z3="-0.90059553"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.22966331"
                        y3="-0.99823031"
                        z3="-0.53579096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.97927591"
                        y3="-0.79406937"
                        z3="1.29795711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.45799072"
                        y3="-1.06109131"
                        z3="1.84619793"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.78415409"
                        y3="-3.71383132"
                        z3="0.65195259"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.42868085"
                        y3="-3.32547692"
                        z3="-1.07881778"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.00470453"
                        y3="-2.85716092"
                        z3="0.12295324"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.44514563"
                        y3="1.25292744"
                        z3="0.28565653"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.56386346"
                        y3="0.48723294"
                        z3="-1.04537373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.45287462"
                        y3="0.97426008"
                        z3="1.83807681"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.72967984"
                        y3="-2.47391819"
                        z3="0.14290181"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.34398334"
                        y3="-1.26919445"
                        z3="-1.11744433"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.09752663"
                        y3="3.08792671"
                        z3="0.58164997"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.00535002"
                        y3="-0.72910614"
                        z3="1.44110031"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.57676731"
                        y3="0.49745899"
                        z3="0.2323451"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.37223046"
                        y3="2.44789906"
                        z3="-1.15429433"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.28601208"
                        y3="2.24102016"
                        z3="-1.74090044"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.83624407"
                        y3="-0.81349436"
                        z3="-1.54145982"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.25746864"
                        y3="-2.0482232"
                        z3="-0.33492935"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.51275456"
                        y3="-0.30535831"
                        z3="1.00732091"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.08715801"
                        y3="0.92789824"
                        z3="-0.19450026"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.394961"
                        y3="4.45317237"
                        z3="-2.50873948"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.75615055"
                        y3="4.71653547"
                        z3="-1.38103473"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.07389086"
                        y3="4.94348536"
                        z3="-0.82001011"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.3722625"
                        y3="-0.35933949"
                        z3="-1.97942708"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.43009787"
                        y3="0.0623191"
                        z3="-0.6020649"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.80032745"
                        y3="-1.60186244"
                        z3="-0.7701123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.9672999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177093</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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">129</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H26Br2O2)]</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="Br"
                        id="a1"
                        x3="3.68508"
                        y3="-1.8622"
                        z3="-2.17575"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.12082"
                        y3="3.43663"
                        z3="1.73905"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.93749"
                        y3="-1.27283"
                        z3="1.48967"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.00346"
                        y3="0.44912"
                        z3="0.37791"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.02326"
                        y3="-1.64556"
                        z3="0.34258"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.08556"
                        y3="-0.88375"
                        z3="0.66012"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.29669"
                        y3="-0.99499"
                        z3="0.75328"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.7572"
                        y3="-2.91739"
                        z3="-0.11001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.1850"
                        y3="-2.2127"
                        z3="-0.22668"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.6544"
                        y3="0.51298"
                        z3="0.05468"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.31238"
                        y3="1.06658"
                        z3="0.74642"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5457"
                        y3="-1.3941"
                        z3="-0.03464"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.15298"
                        y3="2.55495"
                        z3="0.37191"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7973"
                        y3="-0.57882"
                        z3="0.36106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.65362"
                        y3="2.84056"
                        z3="-1.0519"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.04581"
                        y3="-0.96508"
                        z3="-0.46161"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.30182"
                        y3="-0.15298"
                        z3="-0.07086"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.72439"
                        y3="4.32438"
                        z3="-1.46195"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.54727"
                        y3="-0.53249"
                        z3="-0.9006"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.22966"
                        y3="-0.99823"
                        z3="-0.53579"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.97928"
                        y3="-0.79407"
                        z3="1.29796"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.45799"
                        y3="-1.06109"
                        z3="1.8462"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.78415"
                        y3="-3.71383"
                        z3="0.65195"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.42868"
                        y3="-3.32548"
                        z3="-1.07882"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.00471"
                        y3="-2.85716"
                        z3="0.12295"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.44515"
                        y3="1.25293"
                        z3="0.28566"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.56386"
                        y3="0.48723"
                        z3="-1.04537"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.45288"
                        y3="0.97426"
                        z3="1.83808"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.72968"
                        y3="-2.47392"
                        z3="0.1429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.34398"
                        y3="-1.26919"
                        z3="-1.11744"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.09753"
                        y3="3.08793"
                        z3="0.58165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.00535"
                        y3="-0.72911"
                        z3="1.4411"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.57677"
                        y3="0.49746"
                        z3="0.23235"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.37223"
                        y3="2.4479"
                        z3="-1.15429"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.28601"
                        y3="2.24102"
                        z3="-1.7409"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.83624"
                        y3="-0.81349"
                        z3="-1.54146"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.25747"
                        y3="-2.04822"
                        z3="-0.33493"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.51276"
                        y3="-0.30536"
                        z3="1.00732"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.08716"
                        y3="0.9279"
                        z3="-0.1945"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.39496"
                        y3="4.45317"
                        z3="-2.50874"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.75615"
                        y3="4.71654"
                        z3="-1.38104"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.07389"
                        y3="4.94349"
                        z3="-0.82001"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.37226"
                        y3="-0.35934"
                        z3="-1.97943"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-7.4301"
                        y3="0.06232"
                        z3="-0.60207"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.80033"
                        y3="-1.60186"
                        z3="-0.77011"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C 15 H 26 Br 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">371.9672999999998</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/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/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-27812.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=000177093-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">000177093</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">78.9183361 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="45">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="45">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000222 0.000069 0.075166 0.016833</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.321411e-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">1481.0794570394</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">550</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">244</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">45</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="Br"
                                 id="a1"
                                 x3="3.685081"
                                 y3="-1.862203"
                                 z3="-2.175745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.120822"
                                 y3="3.436631"
                                 z3="1.739052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.937494"
                                 y3="-1.272829"
                                 z3="1.489665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.003463"
                                 y3="0.449124"
                                 z3="0.377905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.023264"
                                 y3="-1.645558"
                                 z3="0.342578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.085565"
                                 y3="-0.88375"
                                 z3="0.66012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.296691"
                                 y3="-0.994985"
                                 z3="0.753277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.757201"
                                 y3="-2.917389"
                                 z3="-0.110009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.185003"
                                 y3="-2.212695"
                                 z3="-0.22668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.654404"
                                 y3="0.512978"
                                 z3="0.054684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.312383"
                                 y3="1.066581"
                                 z3="0.746424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5457"
                                 y3="-1.394098"
                                 z3="-0.034635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.152982"
                                 y3="2.55495"
                                 z3="0.371909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.797297"
                                 y3="-0.578817"
                                 z3="0.361061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.653615"
                                 y3="2.840558"
                                 z3="-1.051904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.045807"
                                 y3="-0.965081"
                                 z3="-0.46161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.301821"
                                 y3="-0.15298"
                                 z3="-0.070857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.72439"
                                 y3="4.324376"
                                 z3="-1.461951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.54727"
                                 y3="-0.532493"
                                 z3="-0.900596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.229663"
                                 y3="-0.99823"
                                 z3="-0.535791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.979276"
                                 y3="-0.794069"
                                 z3="1.297957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.457991"
                                 y3="-1.061091"
                                 z3="1.846198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.784154"
                                 y3="-3.713831"
                                 z3="0.651953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.428681"
                                 y3="-3.325477"
                                 z3="-1.078818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.004705"
                                 y3="-2.857161"
                                 z3="0.122953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.445146"
                                 y3="1.252927"
                                 z3="0.285657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.563863"
                                 y3="0.487233"
                                 z3="-1.045374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.452875"
                                 y3="0.97426"
                                 z3="1.838077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.72968"
                                 y3="-2.473918"
                                 z3="0.142902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.343983"
                                 y3="-1.269194"
                                 z3="-1.117444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.097527"
                                 y3="3.087927"
                                 z3="0.58165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.00535"
                                 y3="-0.729106"
                                 z3="1.4411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.576767"
                                 y3="0.497459"
                                 z3="0.232345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.37223"
                                 y3="2.447899"
                                 z3="-1.154294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.286012"
                                 y3="2.24102"
                                 z3="-1.7409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.836244"
                                 y3="-0.813494"
                                 z3="-1.54146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.257469"
                                 y3="-2.048223"
                                 z3="-0.334929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.512755"
                                 y3="-0.305358"
                                 z3="1.007321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.087158"
                                 y3="0.927898"
                                 z3="-0.1945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.394961"
                                 y3="4.453172"
                                 z3="-2.508739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.756151"
                                 y3="4.716535"
                                 z3="-1.381035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.073891"
                                 y3="4.943485"
                                 z3="-0.82001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.372262"
                                 y3="-0.359339"
                                 z3="-1.979427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-7.430098"
                                 y3="0.062319"
                                 z3="-0.602065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.800327"
                                 y3="-1.601862"
                                 z3="-0.770112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.9672999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1035">0.000000 7.608428 0.000000 4.103249 5.145665 0.000000 5.046654 3.285071 2.822844 0.000000 3.670716 5.393303 1.513457 2.333047 0.000000 3.059235 5.487322 1.468875 3.376136 2.221322 0.000000 5.018540 4.543336 2.368765 1.520637 1.527809 3.385367 0.000000 3.016190 6.878922 2.301313 3.830327 1.536572 2.548203 2.942681 0.000000 2.042493 6.834286 2.320661 4.197275 2.306256 1.600749 3.816455 1.596504 0.000000 3.417396 4.368835 2.400466 2.678210 2.720805 1.582183 3.386879 3.549580 2.791056 0.000000 4.769334 2.942197 2.532984 1.499503 2.757241 2.637312 2.615190 4.099190 3.899652 1.608105 0.000000 5.671379 5.339680 3.804055 2.438473 2.608658 4.710813 1.529745 3.638029 4.804845 4.613653 3.851446 0.000000 5.693269 2.066160 4.064078 2.402479 4.202613 3.955073 3.853444 5.526646 5.217074 2.554320 1.543021 4.800327 0.000000 7.078396 5.018585 4.916670 2.976988 3.966732 5.898346 2.565163 5.141428 6.229198 5.568386 4.443569 1.545236 5.042352 0.000000 5.706905 2.957109 5.002786 2.862702 4.712373 4.766118 4.344324 5.937931 5.711767 3.262717 2.610547 4.878948 1.535638 5.059386 0.000000 7.969298 6.294719 6.300958 4.364093 5.177378 7.219512 3.941157 6.132702 7.341413 6.880701 5.856381 2.572333 6.333465 1.544268 6.075846 0.000000 9.387034 6.557730 7.489791 5.351310 6.511944 8.450834 5.141935 7.581113 8.734580 7.985035 6.775173 3.956025 7.013801 2.576923 6.737280 1.545887 0.000000 6.895575 3.427666 6.443009 4.351140 6.243858 6.099419 5.851961 7.438925 7.093223 4.533419 3.979433 6.315971 2.584106 6.306104 1.541059 7.192622 7.635252 0.000000 10.396881 8.001307 8.846054 6.739403 7.752250 9.764770 6.482201 8.676232 9.899211 9.310015 8.188031 5.148588 8.393179 3.956794 7.953183 2.576268 1.543904 8.762496 0.000000 3.076520 5.163982 2.163077 2.109567 1.110480 2.210810 1.997865 2.035377 2.322462 2.159235 2.431946 2.847895 3.668090 4.146885 3.915929 5.276096 6.602340 5.426160 7.799403 0.000000 3.646103 5.907977 2.105905 4.272497 3.221147 1.101634 4.315198 3.380603 2.228876 2.238166 3.298261 5.714997 4.478999 6.844417 5.458240 8.217498 9.403372 6.664072 10.756869 3.311297 0.000000 5.829481 4.511615 2.431110 2.154815 2.190112 3.740992 1.106736 3.489937 4.346771 3.920997 2.978375 2.198076 4.224277 2.812574 4.985732 4.267039 5.287954 6.430018 6.701016 2.919931 4.478974 0.000000 3.877876 7.479293 2.585298 4.538818 2.225403 3.114979 3.425245 1.102557 2.233335 4.356602 4.804564 4.115883 6.306696 5.559013 6.865949 6.540955 7.963238 8.378810 9.052290 3.015408 3.709568 3.672937 0.000000 2.904438 7.487820 3.327065 4.291933 2.237601 3.425084 3.429967 1.101386 2.247018 4.185805 4.757647 3.696956 6.063006 5.241782 6.214615 5.993533 7.508687 7.691753 8.452711 2.398034 4.308436 4.152432 1.809074 0.000000 2.525097 7.696984 2.941321 5.202108 3.225710 2.242257 4.729378 2.260348 1.099769 3.631227 4.799278 5.742158 6.122520 7.177380 6.713724 8.290502 9.693378 8.052755 10.853382 3.404472 2.374369 5.109902 2.438149 2.880881 0.000000 3.977449 4.426855 3.178379 3.542247 3.777561 2.198843 4.390116 4.516331 3.512933 1.107315 2.189911 5.658434 2.637559 6.506079 3.478834 7.848079 8.866403 4.459871 10.219750 3.263564 2.345259 4.798380 5.249929 5.185529 4.151193 0.000000 2.838083 4.864104 3.149060 2.935701 2.974669 2.249550 3.689835 3.621749 2.888890 1.104078 2.261059 4.631361 2.876583 5.644161 3.031044 6.792476 7.951638 4.275613 9.169163 2.060671 3.022636 4.459832 4.597587 3.978255 3.824393 1.770477 0.000000 5.398058 2.923970 2.325007 2.128096 3.047053 2.739610 2.848806 4.362635 4.173748 2.199305 1.104521 4.255305 2.176733 4.759999 3.531837 6.267783 7.109192 4.758587 8.589118 3.094477 3.130722 2.791797 4.847147 5.195825 4.912563 2.541025 3.128223 0.000000 5.921989 6.330143 4.087120 3.402826 2.881797 5.097326 2.147850 3.524056 4.935477 5.305612 4.706753 1.109675 5.801008 2.186048 5.945697 2.829570 4.265283 7.403703 5.297848 3.375795 6.062031 2.552350 3.760791 3.491847 5.747212 6.378760 5.349292 4.989209 0.000000 5.173311 5.639192 4.191076 2.643044 2.806630 4.788444 2.161390 3.653603 4.711196 4.531790 3.998266 1.108497 4.803861 2.185113 4.569984 2.796865 4.243319 5.973682 5.259653 2.652432 5.864895 3.100236 4.346522 3.452167 5.715653 5.591560 4.285031 4.646569 1.785663 0.000000 5.884500 2.526311 4.457162 3.379194 4.859740 4.093482 4.736233 6.054588 5.471069 2.686665 2.174728 5.808740 1.104636 6.119883 2.194213 7.433426 8.104295 2.755107 9.488783 4.324181 4.373096 5.034293 6.809336 6.658548 6.260336 2.295847 3.102948 2.542002 6.765658 5.806498 0.000000 7.689431 5.075691 4.972897 3.395576 4.275087 6.142727 2.807245 5.465932 6.580501 5.957998 4.727566 2.179584 5.405545 1.110116 5.687319 2.181408 2.809219 6.919274 4.250576 4.681438 6.986395 2.600645 5.698305 5.722915 7.443588 6.846342 6.219177 4.789031 2.521313 3.098061 6.430222 0.000000 7.111796 4.115892 5.009324 2.577871 4.191050 5.844034 2.774438 5.528261 6.383857 5.234210 3.964047 2.170798 4.261898 1.106152 4.192228 2.186018 2.817964 5.330438 4.255497 4.161253 6.766482 3.085905 6.076896 5.690132 7.387910 6.069350 5.297051 4.363912 3.091058 2.542194 5.355517 1.774608 0.000000 6.006839 3.067939 5.115580 2.545334 4.576507 5.133062 3.936748 5.866117 5.935951 3.790259 2.891140 4.170325 2.160330 4.163924 1.103188 5.061957 5.677964 2.195084 6.861357 3.850248 5.954788 4.617718 6.773436 6.048210 6.995183 4.251326 3.532240 3.802224 5.267796 3.842192 3.085909 4.874705 3.253762 0.000000 4.772951 3.939382 4.817480 3.059897 4.417624 4.332144 4.381506 5.430562 5.072929 2.843017 2.750779 4.913656 2.140143 5.389168 1.110895 6.351690 7.205541 2.175685 8.352173 3.456617 5.069525 5.178103 6.436936 5.607548 6.070971 3.121718 2.278690 3.800211 5.905400 4.430257 2.601931 6.112492 4.674908 1.771065 0.000000 7.620527 6.529141 6.537183 4.468599 5.277949 7.263837 4.222226 6.145084 7.279033 6.814376 5.939483 2.802537 6.316627 2.180383 5.809526 1.110392 2.178731 6.870474 2.799880 5.168066 8.315348 4.790629 6.694168 5.851797 8.272081 7.786340 6.549760 6.526263 3.167285 2.568816 7.412039 3.097284 2.539934 4.773466 5.967189 0.000000 8.155201 7.176132 6.504456 4.984119 5.339222 7.501084 4.240432 6.081307 7.445076 7.381432 6.472602 2.805663 7.138754 2.185328 6.966561 1.110876 2.179989 8.166953 2.803677 5.590299 8.490182 4.490855 6.344241 5.875121 8.314298 8.403154 7.311897 6.816552 2.607538 3.115705 8.222295 2.542076 3.102750 5.998463 7.148744 1.776993 0.000000 9.856767 6.603851 7.528271 5.596222 6.705040 8.624743 5.267585 7.805344 8.989532 8.263152 6.966548 4.243648 7.281288 2.804665 7.222279 2.178286 1.109135 8.150688 2.182191 6.951364 9.509046 5.179333 8.061567 7.852173 9.893222 9.121022 8.370993 7.130749 4.445394 4.777266 8.343379 2.579691 3.140880 6.219164 7.762731 3.092762 2.532776 0.000000 9.416059 5.890404 7.551513 5.138173 6.651946 8.414621 5.248270 7.851027 8.848334 7.756677 6.469830 4.237823 6.473597 2.796838 6.111455 2.176954 1.108903 6.849568 2.182485 6.612766 9.348413 5.435965 8.335290 7.831307 9.853396 8.551983 7.710791 6.848763 4.791539 4.437386 7.542402 3.123263 2.582545 5.046004 6.688269 2.532101 3.092798 1.773817 0.000000 7.128796 4.398081 7.152184 4.952157 6.761603 6.764891 6.387609 7.869865 7.577989 5.215491 4.786099 6.639121 3.532135 6.614165 2.188560 7.298536 7.720960 1.104933 8.696985 5.857221 7.407549 7.078142 8.866779 7.976254 8.567206 5.230090 4.751236 5.667170 7.715561 6.140448 3.783270 7.349786 5.656180 2.538547 2.505427 6.824697 8.284847 8.361064 6.916422 0.000000 6.901603 3.859550 6.644267 4.939728 6.632058 6.107114 6.433577 7.739012 7.168569 4.531891 4.247961 7.074945 2.847644 7.197884 2.200728 8.172443 8.674313 1.106737 9.835137 5.800876 6.518132 6.978425 8.672076 8.054348 8.042316 4.198470 4.318803 4.945632 8.134864 6.746055 2.573137 7.764750 6.259215 3.118994 2.545331 7.866501 9.111526 9.152084 7.911543 1.787153 0.000000 7.822794 2.976125 6.888409 4.651910 6.757840 6.724406 6.154510 8.070376 7.825725 5.201301 4.360959 6.588236 2.879272 6.335177 2.193663 7.211901 7.445365 1.103872 8.592590 6.059750 7.256538 6.591396 8.946552 8.383208 8.785816 5.119383 5.109690 4.972099 7.694019 6.379358 3.082669 6.839052 5.282101 2.557092 3.101708 6.996603 8.238930 7.880362 6.569066 1.787540 1.787807 0.000000 10.170904 8.204692 9.051028 6.839022 7.857472 9.833245 6.692106 8.725051 9.891833 9.294043 8.277517 5.305529 8.405424 4.278601 7.775769 2.843077 2.197969 8.518652 1.106565 7.764118 10.866673 7.078592 9.203472 8.394271 10.878445 10.203505 9.024604 8.808212 5.525332 5.182127 9.496319 4.813816 4.475692 6.675464 8.091225 2.613323 3.166868 3.108429 2.548418 8.320802 9.601753 8.427163 0.000000 11.389796 8.384052 9.690704 7.500991 8.675743 10.633312 7.337598 9.670948 10.862641 10.115908 8.902693 6.088454 8.990612 4.775093 8.559637 3.539591 2.204109 9.241223 1.105580 8.724713 11.598159 7.474377 10.036648 9.496443 11.823863 10.976180 10.012808 9.257059 6.283489 6.251347 10.066336 4.937537 4.943724 7.470572 9.056172 3.816451 3.819859 2.530121 2.530752 9.173143 10.327424 8.954503 1.787159 0.000000 10.582408 8.734879 9.031299 7.191790 7.902440 10.014595 6.707182 8.683181 10.018745 9.723414 8.673900 5.309915 9.046459 4.283739 8.681921 2.843949 2.198576 9.603140 1.106623 8.056055 11.005875 6.882059 8.954105 8.413247 10.914305 10.688039 9.598341 9.030747 5.225470 5.477499 10.148556 4.478059 4.821880 7.607141 9.005501 3.162640 2.618158 2.549124 3.109013 9.563390 10.654045 9.492046 1.785930 1.787274 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H26Br2O2</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="Br"
                                 id="a1"
                                 x3="-4.149167"
                                 y3="-1.012157"
                                 z3="1.079772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.055231"
                                 y3="3.03197"
                                 z3="-0.663404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.614083"
                                 y3="-0.291995"
                                 z3="-2.065283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.564474"
                                 y3="0.124924"
                                 z3="-0.319283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.153287"
                                 y3="-1.288174"
                                 z3="-1.023244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.675298"
                                 y3="0.313783"
                                 z3="-1.250145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.367316"
                                 y3="-1.163222"
                                 z3="-1.102958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.382508"
                                 y3="-2.209733"
                                 z3="-1.051457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.437401"
                                 y3="-1.031176"
                                 z3="-0.834596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.885174"
                                 y3="1.201551"
                                 z3="-0.205696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.324588"
                                 y3="1.303958"
                                 z3="-0.579973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.193404"
                                 y3="-2.230202"
                                 z3="-0.382366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.299458"
                                 y3="2.443175"
                                 z3="0.252892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.710402"
                                 y3="-1.936784"
                                 z3="-0.401807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.574205"
                                 y3="2.124106"
                                 z3="1.729677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.533884"
                                 y3="-3.001153"
                                 z3="0.355662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.052714"
                                 y3="-2.713601"
                                 z3="0.340256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.980847"
                                 y3="3.345839"
                                 z3="2.576361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.874526"
                                 y3="-3.772595"
                                 z3="1.106282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.274597"
                                 y3="-0.859896"
                                 z3="-0.00588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.324572"
                                 y3="0.924882"
                                 z3="-1.897138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.707053"
                                 y3="-1.010501"
                                 z3="-2.145128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.551466"
                                 y3="-2.701013"
                                 z3="-2.023943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.430142"
                                 y3="-2.948515"
                                 z3="-0.235991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.350558"
                                 y3="-1.16538"
                                 z3="-1.432613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.280153"
                                 y3="2.234805"
                                 z3="-0.25594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.032294"
                                 y3="0.862266"
                                 z3="0.834607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.268391"
                                 y3="1.55868"
                                 z3="-1.653251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.993417"
                                 y3="-3.204944"
                                 z3="-0.873551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.840954"
                                 y3="-2.312212"
                                 z3="0.665402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.316241"
                                 y3="3.354024"
                                 z3="0.1457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.058587"
                                 y3="-1.880286"
                                 z3="-1.454391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.885688"
                                 y3="-0.93758"
                                 z3="0.039144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.337279"
                                 y3="1.329369"
                                 z3="1.785665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.359787"
                                 y3="1.687805"
                                 z3="2.143666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.184851"
                                 y3="-3.055843"
                                 z3="1.408352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.347598"
                                 y3="-4.003192"
                                 z3="-0.08622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.402361"
                                 y3="-2.660595"
                                 z3="-0.710989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.236044"
                                 y3="-1.711523"
                                 z3="0.778315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.118431"
                                 y3="3.055974"
                                 z3="3.633682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.207939"
                                 y3="4.137144"
                                 z3="2.540067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.929142"
                                 y3="3.779785"
                                 z3="2.214476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.565047"
                                 y3="-3.822521"
                                 z3="2.167516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.955788"
                                 y3="-3.543448"
                                 z3="1.080365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="5.731646"
                                 y3="-4.778812"
                                 z3="0.668417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 26 Br 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">371.9672999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2186235 0.1311804 0.0965371</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= 13530 NPrTT= 65427 LenC2= 12140 LenP2D= 37931.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 244 RedAO= T EigKep= 1.35D-03 NBF= 244</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244</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= 239 239 239 239 239 MxSgAt= 45 MxSgA2= 45.</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">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-762.969899888067</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.058646107011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088746218943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.306479499154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.247833392144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.321980773262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015501274107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331448918540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009468145278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331827433196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378514656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331857903368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030470172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331861166746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003263379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331861385384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000218637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331861457523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331861459335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331861459496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-763.331861459482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-763.331861459</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.416217449402e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.727674714972e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.741641651533e+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=      200584 IEndB=      200584 NGot=   402653184 MDV=   402529021</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402529021 LenY=   402469044</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    45.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     46 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=111111111111111111111111111111111111111111111</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= 402652486 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= 800000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">137 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.23D+02 4.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 137 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 4.98D+01 9.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">135 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.18D-01 4.32D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">134 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.64D-05 3.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.11D-09 4.09D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.28D-13 3.43D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.65D-16 1.18D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 610 with 138 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 199.15 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">230.172 8.584 189.724 -14.312 1.432 177.559</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">336.548 17.728 284.178 -46.984 -5.807 325.332</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">PT6656.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T23:32:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.77977 -18.76389 -9.98047 -9.98007 -9.96787 -9.96215 -9.95906 -9.95812 -9.92994 -9.92124 -9.90310 -9.89963 -9.88475 -9.88464 -9.88439 -9.88371 -9.87670 -0.97439 -0.91786 -0.76722 -0.76569 -0.73173 -0.71626 -0.70083 -0.68965 -0.68663 -0.66289 -0.64776 -0.61410 -0.58423 -0.55878 -0.54345 -0.53139 -0.52260 -0.51011 -0.50397 -0.46949 -0.45734 -0.43936 -0.43111 -0.41762 -0.41145 -0.40657 -0.39267 -0.37969 -0.37677 -0.37367 -0.36722 -0.36299 -0.35816 -0.35564 -0.34129 -0.33723 -0.33065 -0.32433 -0.32042 -0.31442 -0.30793 -0.30505 -0.29884 -0.29417 -0.28764 -0.28330 -0.28019 -0.27196 -0.26767 -0.26120 -0.25474 -0.25065 -0.23144 -0.22787 -0.22443 -0.20992</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.06755 -0.05011 0.01423 0.02321 0.02387 0.03430 0.04297 0.04578 0.04667 0.05611 0.06202 0.08200 0.08558 0.09176 0.09649 0.09887 0.10765 0.11112 0.11655 0.12410 0.12569 0.12973 0.13407 0.13592 0.14630 0.14774 0.14846 0.15356 0.16024 0.16733 0.16939 0.17319 0.17410 0.17952 0.18179 0.18365 0.18520 0.19009 0.19391 0.20214 0.20459 0.21091 0.21338 0.22087 0.22537 0.22897 0.23440 0.23831 0.24330 0.25421 0.25809 0.26109 0.27042 0.27595 0.28172 0.28694 0.28915 0.29693 0.31245 0.31568 0.31828 0.32188 0.32945 0.33769 0.34044 0.34692 0.34983 0.35293 0.35860 0.36871 0.37349 0.38533 0.38871 0.39433 0.40281 0.41062 0.41936 0.43010 0.43241 0.43719 0.44370 0.44993 0.45630 0.46342 0.47296 0.48310 0.48626 0.49082 0.49492 0.50173 0.50944 0.51577 0.52662 0.53897 0.54803 0.56659 0.58735 0.60318 0.62972 0.65037 0.65323 0.71680 0.73724 0.74691 0.78326 0.85351 0.88467 0.88954 0.89462 0.90053 0.90908 0.91651 0.93129 0.95521 0.96653 0.98360 0.99164 1.00367 1.01292 1.02787 1.03749 1.03867 1.05803 1.05978 1.07970 1.08481 1.08594 1.08910 1.09236 1.10960 1.11512 1.12136 1.15076 1.15533 1.15878 1.18512 1.18858 1.19224 1.20847 1.22082 1.24498 1.24827 1.30155 1.32616 1.33960 1.37634 1.40262 1.43924 1.47536 1.56939 1.66810 1.95304 6.52911 7.13665 22.42864 22.49761 22.51116 22.55399 22.56662 22.58830 22.60699 22.61637 22.62906 22.64332 22.65030 22.66291 22.67314 22.68828 22.70044 41.51296 41.61435</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="45">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="45">Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="45">-0.026847 -0.063323 -0.253633 -0.310301 0.033664 -0.051247 -0.055912 -0.514743 -0.512261 -0.555999 0.112746 -0.432047 -0.512210 -0.357682 -0.352487 -0.355950 -0.359399 -0.674634 -0.697184 0.226634 0.236095 0.249423 0.255222 0.254265 0.313362 0.224552 0.260823 0.275766 0.199530 0.208055 0.271766 0.186919 0.234973 0.265052 0.210748 0.189732 0.183253 0.196443 0.201348 0.217772 0.204602 0.238341 0.209650 0.216715 0.208408</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br Br O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.026847 -0.063323 -0.253633 -0.310301 0.260297 0.184848 0.193510 -0.005255 -0.198899 -0.070624 0.388512 -0.024462 -0.240444 0.064209 0.123313 0.017035 0.038391 -0.013918 -0.062412</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">-8.54323809e-01 -6.24784777e-01 1.06907176e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.30172241e+02 8.58419618e+00 1.89723893e+02 -1.43119007e+01 1.43215315e+00 1.77558740e+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">-0.0006 -0.0005 0.0003 3.6703 6.9178 7.7545 25.7875 27.5343 37.7307</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="129">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="129">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="129">25.7605 27.4575 37.6871 47.0292 59.5816 73.1042 82.0040 94.7931 106.1132 128.8712 133.2506 152.9953 178.1011 183.4687 199.1716 221.7233 239.0690 245.6244 259.0755 269.1831 302.4789 330.3418 337.5737 373.6826 406.4876 429.3858 435.1969 516.4633 522.8348 558.0578 580.8283 595.9631 626.5007 648.9888 710.6214 725.7412 750.0184 777.0379 786.9896 796.7889 825.6604 829.6130 864.5116 868.4747 889.8567 891.6840 907.4541 937.4057 957.1062 963.9401 978.1207 995.0706 1006.9895 1020.7323 1037.4311 1045.3038 1049.0456 1064.6057 1078.1855 1079.1119 1112.5146 1122.4767 1124.2408 1148.9193 1158.9090 1182.2676 1191.7294 1195.3713 1202.4192 1217.4185 1225.9317 1234.6908 1249.7225 1255.4290 1263.0599 1265.1530 1273.7413 1281.7103 1282.5042 1291.3061 1299.2001 1303.9766 1307.7178 1323.8029 1334.1234 1353.1703 1354.4242 1362.9186 1373.8696 1388.7800 1393.7754 1446.1944 1449.5684 1452.1953 1464.4295 1466.4965 1470.5841 1476.2406 1478.1566 1481.2455 1484.6214 1489.0390 1521.0988 2939.3327 2949.9568 2965.9540 2968.6631 2969.3476 2971.5332 2973.0869 2980.9604 2993.3377 2997.6044 3005.9743 3021.9971 3028.5001 3035.8031 3038.8776 3046.5042 3056.2254 3061.3737 3063.1127 3068.5888 3070.9976 3076.9517 3082.0066 3091.6298 3104.8099 3114.3972</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="129">5.9525 4.2323 6.3125 6.0151 1.7242 3.0295 3.2133 3.1949 4.9824 2.3985 2.1122 4.3145 2.2345 2.8785 3.3967 2.2515 1.1174 2.1683 4.8100 4.3349 3.8349 3.2188 2.8525 2.9679 4.1768 3.5102 3.8308 3.2381 3.7165 3.4874 4.2816 3.2510 2.9099 4.4319 3.3052 1.0795 1.3145 1.8642 2.5775 2.0427 3.7188 2.1567 2.0793 2.2639 2.3645 2.9928 5.7576 3.6516 1.7197 2.4113 1.9774 2.1671 3.4634 2.7421 1.7479 2.1038 2.3751 2.0012 1.9357 2.1321 1.8570 1.9022 1.4195 2.0248 1.2304 1.1554 1.3591 1.3682 1.5431 1.2637 1.4437 1.2602 1.3650 1.2916 1.2578 1.2860 1.3240 1.2472 1.8691 1.0601 1.1254 1.2310 1.2593 1.2715 1.2952 1.5455 1.5287 1.3754 1.6179 1.2182 1.2101 1.0844 1.0760 1.0965 1.0675 1.0783 1.0729 1.0429 1.0424 1.0714 1.0513 1.0903 1.0772 1.0780 1.0588 1.0618 1.0577 1.0664 1.0381 1.0641 1.0384 1.0959 1.0626 1.0884 1.0981 1.0989 1.0599 1.0855 1.0870 1.1016 1.0946 1.0939 1.1008 1.0992 1.0924 1.0956 1.0996 1.0927 1.1033</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="129">0.0023 0.0019 0.0053 0.0078 0.0036 0.0095 0.0127 0.0169 0.0331 0.0235 0.0221 0.0595 0.0418 0.0571 0.0794 0.0652 0.0376 0.0771 0.1902 0.1851 0.2067 0.2070 0.1915 0.2442 0.4066 0.3813 0.4275 0.5089 0.5986 0.6399 0.8510 0.6803 0.6729 1.0998 0.9834 0.3350 0.4357 0.6632 0.9406 0.7641 1.4937 0.8746 0.9156 1.0061 1.1031 1.4020 2.7935 1.8905 0.9281 1.3201 1.1146 1.2642 2.0692 1.6833 1.1084 1.3544 1.5400 1.3363 1.3258 1.4628 1.3542 1.4121 1.0571 1.5748 0.9737 0.9515 1.1373 1.1518 1.3145 1.1035 1.2783 1.1319 1.2561 1.1994 1.1822 1.2128 1.2656 1.2072 1.8113 1.0415 1.1192 1.2333 1.2689 1.3128 1.3582 1.6673 1.6523 1.5053 1.7993 1.3843 1.3850 1.3363 1.3321 1.3624 1.3489 1.3664 1.3671 1.3390 1.3419 1.3850 1.3653 1.4243 1.4684 5.4872 5.4288 5.5033 5.4921 5.5396 5.4005 5.5419 5.4364 5.7852 5.6256 5.7945 5.9086 5.9385 5.7552 5.9062 5.9443 6.0625 6.0440 6.0473 6.1072 6.1079 6.0935 6.1315 6.1922 6.2063 6.3054</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="129">0.1926 0.1175 0.7965 0.7627 0.0129 0.2238 0.1768 0.0908 0.1444 0.0447 0.0342 0.9076 0.1689 1.5469 2.0122 1.5946 0.0376 1.2507 1.8821 4.7019 5.1632 7.5427 3.0629 2.2905 3.2705 0.5913 4.1297 11.6060 15.1505 6.4033 32.8512 3.3186 4.6135 31.7063 18.2010 11.0800 3.3905 3.7404 2.1353 38.1849 3.3209 14.8603 39.1867 16.9059 22.8876 43.9840 22.3894 17.2611 31.5281 21.6940 3.2578 0.6377 4.6773 5.9960 3.1659 32.1955 11.8742 1.4137 5.2637 1.2376 6.1447 11.5015 11.1305 5.1407 2.6055 38.8308 9.5274 6.7705 1.8195 7.7273 11.2117 4.4734 9.2044 2.7327 2.8732 1.3185 26.4658 5.2785 5.8233 1.0350 2.7542 9.9888 0.9173 9.8808 1.9221 3.0106 0.7835 2.0577 0.9643 11.5696 15.5535 7.2754 2.3939 10.2106 0.0335 8.3213 0.9235 11.1976 12.1687 2.6911 13.2976 19.0244 3.6618 2.2167 13.7055 7.3287 9.9696 30.5818 44.5720 85.5567 31.3509 9.0391 22.0259 5.3760 34.0629 5.3525 21.7075 5.2276 11.5314 47.2759 5.6914 2.3348 108.4436 52.3935 33.7515 47.4000 27.6535 12.3354 17.7831</array>
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               </property>
            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.4061847</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H26Br2O2)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5141935 -0.8607319 -0.3392419</array>
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H26Br2O2/c1-3-5-6-7-12-15-8-11(17)14(19-15)9-13(18-12)10(16)4-2/h10-15H,3-9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,15,16,14,12,8,10,13,9,7,11,6,5,2,1,4,3/rA:45BrBrOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s5;s1s6s8;s6;s4s10;s7;s2s11;s12;s13;s14;s16;s15;s17;s5;s6;s7;s8;s8;s9;s10;s10;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
