<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="4.94656"
                        y3="-1.09766"
                        z3="-0.20512"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.62712"
                        y3="1.21887"
                        z3="-0.60312"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.69489"
                        y3="1.23781"
                        z3="-1.44634"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.69029"
                        y3="1.69979"
                        z3="-0.49838"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.88208"
                        y3="-0.32978"
                        z3="1.22456"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.93887"
                        y3="0.74252"
                        z3="0.60932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.66888"
                        y3="-1.10092"
                        z3="-0.23423"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57934"
                        y3="-1.75672"
                        z3="0.75676"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45176"
                        y3="0.34335"
                        z3="0.19153"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0793"
                        y3="-2.04366"
                        z3="0.7390"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.27935"
                        y3="0.17229"
                        z3="0.76946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.17748"
                        y3="-1.25131"
                        z3="-1.68611"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.98557"
                        y3="0.90337"
                        z3="-0.54036"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.13733"
                        y3="-1.49371"
                        z3="-0.2208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.44174"
                        y3="1.25815"
                        z3="0.16506"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.36041"
                        y3="-0.87999"
                        z3="0.59787"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.11952"
                        y3="-0.59029"
                        z3="-0.20966"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.84947"
                        y3="0.88018"
                        z3="-0.21546"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.26745"
                        y3="2.70308"
                        z3="0.48748"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.80154"
                        y3="-0.29298"
                        z3="2.33449"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.90803"
                        y3="1.63405"
                        z3="1.28233"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.99933"
                        y3="-1.92665"
                        z3="-0.25709"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.09417"
                        y3="-2.48121"
                        z3="1.41829"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.34668"
                        y3="-1.9367"
                        z3="1.75638"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08999"
                        y3="-3.0991"
                        z3="0.44901"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.64452"
                        y3="0.93772"
                        z3="1.50389"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.84384"
                        y3="-0.73679"
                        z3="-2.39104"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.11159"
                        y3="-2.29934"
                        z3="-1.99156"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.81521"
                        y3="-0.7934"
                        z3="-1.81715"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.33215"
                        y3="-2.56881"
                        z3="-0.25243"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.53533"
                        y3="-1.43117"
                        z3="1.52941"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.31327"
                        y3="-0.41491"
                        z3="0.30136"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.11807"
                        y3="-1.61221"
                        z3="-0.18354"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.40456"
                        y3="3.13781"
                        z3="-0.04104"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.14836"
                        y3="3.29715"
                        z3="0.1791"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.13535"
                        y3="2.87207"
                        z3="1.56421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
               </bondArray>
               <formula concise="C15H17BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.0626999999998</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/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;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-30464.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=000276873.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276873</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">79 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 5 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 16 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 6 13 13 18 6 8 11 20 9 21 9 10 12 14 10 22 23 15 24 25 13 16 26 27 28 29 17 30 18 19 31 32 33 18 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8962 1.4733 1.396 1.1982 1.2078 1.555 1.5319 1.5529 1.1135 1.5059 1.1175 1.5213 1.5478 1.5401 1.5201 1.5273 1.1105 1.1079 1.3482 1.1081 1.1076 1.5285 1.5184 1.1219 1.098 1.0936 1.101 1.3345 1.0931 1.5064 1.4907 1.0964 1.101 1.0979 1.4951 1.1013 1.1064 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 6 6 6 8 8 11 2 2 2 5 5 9 9 9 9 10 10 12 5 5 5 10 10 22 6 6 7 7 7 7 8 8 24 5 5 5 13 13 16 7 7 7 27 27 28 2 2 3 7 7 17 9 9 18 11 11 11 31 31 32 1 1 14 4 4 15 15 15 15 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 8 11 20 11 20 20 5 9 21 9 21 21 10 12 14 12 14 14 10 22 23 22 23 23 7 15 15 8 24 25 24 25 25 13 16 26 16 26 26 27 28 29 28 29 29 3 11 11 17 30 30 18 19 19 31 32 33 32 33 33 14 18 18 15 17 17 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">110.152 113.6816 101.9398 109.1318 112.9222 108.717 110.2748 105.3789 106.7851 104.5114 119.1515 109.1845 110.6759 109.4682 108.1191 112.377 112.2746 107.6987 106.9362 111.8787 110.2795 109.5695 109.3948 109.9049 105.6238 117.4573 120.2436 122.2691 111.5692 109.4315 109.993 110.4094 109.4015 105.8788 103.463 116.7239 108.7601 111.8066 107.2892 108.3657 111.4579 112.0917 111.0543 107.8361 106.0134 108.1189 118.6182 109.4903 131.8835 122.4195 115.218 122.3362 121.3926 124.5842 114.0218 111.4666 110.7249 112.6726 107.6433 107.7358 106.3249 121.8721 115.9265 122.198 122.6463 122.8607 114.4927 111.742 111.5373 112.0483 106.1483 108.3979 106.6493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">13 13 13 6 6 8 8 8 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 2 2 5 5 21 21 10 10 12 12 14 14 9 9 9 12 12 12 14 14 14 9 9 9 10 10 10 14 14 14 9 9 10 10 12 12 5 5 5 22 22 22 23 23 23 6 6 7 7 5 5 16 16 26 26 5 5 5 13 13 13 26 26 26 7 7 30 30 9 9 19 19 9 9 9 18 18 18 1 1 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">6 6 6 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 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 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">5 9 21 3 11 2 9 21 2 9 21 2 9 21 10 22 23 10 22 23 10 22 23 13 16 26 13 16 26 13 16 26 7 15 7 15 7 15 6 15 6 15 6 15 8 24 25 8 24 25 8 24 25 27 28 29 27 28 29 27 28 29 17 30 17 30 17 30 7 24 25 7 24 25 7 24 25 18 19 18 19 2 3 2 3 2 3 31 32 33 31 32 33 31 32 33 1 18 1 18 4 17 4 17 34 35 36 34 35 36 4 15 4 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">19.1179 146.7549 -95.9212 179.0857 -0.0025 92.3153 -27.4443 -155.9162 -29.5175 -149.2771 82.2511 -146.1488 94.0916 -34.3802 43.1061 -78.8912 165.2553 158.6207 36.6235 -79.2301 -78.6605 159.3422 43.4887 28.8218 152.064 -85.0098 -93.5326 29.7097 152.6359 144.6217 -92.1361 30.7901 -90.6848 87.3687 28.3553 -153.5913 156.1381 -25.8084 -42.8815 139.1073 79.7122 -98.299 -162.5011 19.4877 59.5539 -62.9317 -178.8498 -60.5287 176.9857 61.0676 -177.9901 59.5243 -56.3938 70.701 -168.3202 -47.2633 -168.4362 -47.4573 73.5995 -50.5217 70.4571 -168.486 -17.5912 164.2344 -138.2358 43.5897 100.8942 -77.2802 -61.1193 60.8036 176.9424 61.3837 -176.6934 -60.5546 176.9236 -61.1535 54.9853 178.4538 -2.0053 -3.589 175.9519 -18.9702 162.105 -145.3986 35.6765 95.9185 -83.0063 58.644 178.4459 -62.6227 177.4725 -62.7256 56.2058 -64.486 55.3159 174.2473 -179.5686 -0.2686 -1.5233 177.7766 165.3031 -14.8745 -14.2831 165.5393 -48.3395 -166.9786 73.5385 131.2315 12.5924 -106.8906 16.0875 -163.7344 -163.2514 16.9266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">216</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10878 NPrTT= 54720 LenC2= 10154 LenP2D= 33678.</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= 225 RedAO= T EigKep= 4.18D-04 NBF= 225</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225</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 10 out of a maximum of 216</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="102">0.00242 0.00269 0.00548 0.00574 0.00644 0.00734 0.00775 0.00983 0.01397 0.01435 0.01521 0.01816 0.02047 0.02332 0.02655 0.03024 0.03388 0.03827 0.04163 0.04279 0.04365 0.04445 0.04818 0.05092 0.05208 0.05349 0.05475 0.05564 0.05629 0.05764 0.06272 0.06757 0.07080 0.07119 0.07162 0.07521 0.07771 0.08229 0.08256 0.08892 0.09331 0.11751 0.12721 0.14076 0.15114 0.15373 0.15729 0.15972 0.15990 0.16001 0.16005 0.16006 0.16014 0.16071 0.16250 0.17155 0.18710 0.19469 0.21811 0.23633 0.24131 0.24477 0.24794 0.24975 0.25197 0.25284 0.26001 0.26925 0.27615 0.27965 0.28646 0.28933 0.29395 0.30125 0.30453 0.31011 0.31404 0.31703 0.31922 0.32148 0.32248 0.32549 0.32798 0.32823 0.32861 0.32997 0.33379 0.33527 0.33564 0.33846 0.33902 0.33945 0.34051 0.34099 0.34269 0.34463 0.34714 0.44084 0.53038 0.57813 0.85896 1.04219</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.26432284D-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">0.00126567 0.00000125 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000129 0.00000077 0.00000077</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">3.69412 2.87941 2.68351 2.34323 2.39662 2.94159 2.92100 2.94200 2.08976 2.85716 2.08605 2.87980 2.97005 2.97659 2.85638 2.91223 2.09160 2.08960 2.60414 2.09410 2.09182 2.91435 2.90461 2.10218 2.08460 2.08948 2.07916 2.56845 2.07397 2.84302 2.87201 2.08672 2.08543 2.08429 2.81307 2.08433 2.08168 2.09180 1.88408 1.95492 1.75784 1.90579 1.98163 1.91116 1.94763 1.80352 1.94483 1.83802 2.03569 1.90916 1.91991 1.90456 1.92174 1.97753 1.92434 1.88847 1.84633 1.95146 1.92342 1.90888 1.91233 1.90860 1.85670 2.04464 2.09001 2.14741 1.96166 1.89522 1.89707 1.91943 1.91854 1.86938 1.78915 2.06679 1.88404 1.97042 1.84393 1.89506 1.92209 1.91697 1.94534 1.89497 1.87606 1.90732 2.12462 1.90573 2.25282 2.15089 2.02370 2.10761 2.11217 2.16914 2.00176 1.93557 1.91586 1.94914 1.89424 1.89260 1.87457 2.11109 2.03533 2.13661 2.11782 2.13724 2.02794 1.95348 1.89936 1.95153 1.90014 1.89075 1.86597 0.46333 2.66272 -1.53935 3.09929 -0.04623 1.43366 -0.70634 -2.89854 -0.67803 -2.81803 1.27295 -2.72957 1.41362 -0.77859 0.85681 -1.27456 2.97338 2.83351 0.70214 -1.33310 -1.26006 2.89176 0.85652 0.64214 2.82334 -1.29941 -1.45048 0.73072 2.89116 2.66269 -1.43929 0.72114 -1.34831 1.84259 0.71636 -2.37592 2.90316 -0.18913 -0.81632 2.27421 1.29802 -1.89464 -2.92151 0.16902 0.97040 -1.15710 3.09808 -1.14235 3.01333 0.98533 3.12929 1.00179 -1.02622 1.12863 -3.06841 -0.95197 -3.05209 -0.96595 1.15049 -1.01415 1.07199 -3.09476 -0.13830 3.05069 -2.25258 0.93642 1.96858 -1.12561 -1.02393 1.08976 -3.13935 1.11379 -3.05571 -1.00164 -3.14067 -1.02698 1.02710 3.01326 -0.11080 -0.07600 3.08313 -0.38739 2.74990 -2.63061 0.50668 1.58398 -1.56191 1.15525 -3.03493 -0.95784 -3.03827 -0.94526 1.13182 -0.99972 1.09329 -3.11281 -3.10746 0.01496 -0.01547 3.10696 3.10471 -0.05727 -0.05283 3.06838 -0.79118 -2.89203 1.33389 2.36696 0.26611 -1.79116 0.04980 -3.07116 -3.07341 0.08882</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="225">3.69439 2.87903 2.68362 2.34357 2.39702 2.94165 2.92083 2.94184 2.08985 2.85732 2.08610 2.87957 2.97060 2.97649 2.85640 2.91246 2.09148 2.08955 2.60424 2.09402 2.09177 2.91430 2.90484 2.10223 2.08459 2.08952 2.07922 2.56850 2.07393 2.84273 2.87221 2.08671 2.08532 2.08428 2.81303 2.08425 2.08164 2.09181 1.88396 1.95533 1.75768 1.90539 1.98184 1.91093 1.94779 1.80371 1.94449 1.83852 2.03577 1.90898 1.91974 1.90453 1.92139 1.97749 1.92420 1.88862 1.84675 1.95122 1.92354 1.90906 1.91216 1.90870 1.85672 2.04445 2.09010 2.14759 1.96153 1.89512 1.89689 1.91926 1.91886 1.86966 1.78915 2.06686 1.88406 1.97043 1.84373 1.89511 1.92210 1.91703 1.94544 1.89490 1.87602 1.90725 2.12469 1.90572 2.25277 2.15061 2.02411 2.10747 2.11193 2.16935 2.00179 1.93535 1.91577 1.94886 1.89453 1.89273 1.87478 2.11096 2.03529 2.13677 2.11777 2.13727 2.02797 1.95345 1.89915 1.95113 1.90040 1.89088 1.86626 0.46325 2.66266 -1.53950 3.09957 -0.04601 1.43392 -0.70583 -2.89771 -0.67811 -2.81787 1.27344 -2.72959 1.41384 -0.77804 0.85640 -1.27468 2.97306 2.83331 0.70222 -1.33322 -1.26008 2.89203 0.85658 0.64225 2.82352 -1.29908 -1.45086 0.73041 2.89100 2.66233 -1.43959 0.72100 -1.34862 1.84061 0.71610 -2.37786 2.90256 -0.19140 -0.81668 2.27558 1.29724 -1.89369 -2.92202 0.17024 0.97106 -1.15608 3.09892 -1.14115 3.01489 0.98672 3.12998 1.00284 -1.02534 1.13019 -3.06690 -0.95044 -3.05090 -0.96480 1.15166 -1.01261 1.07349 -3.09324 -0.13881 3.05035 -2.25313 0.93602 1.96790 -1.12613 -1.02395 1.08941 -3.13928 1.11365 -3.05618 -1.00168 -3.14082 -1.02746 1.02704 3.01426 -0.11037 -0.07677 3.08179 -0.38766 2.74956 -2.63099 0.50623 1.58367 -1.56230 1.15450 -3.03552 -0.95842 -3.03894 -0.94578 1.13132 -1.00060 1.09256 -3.11352 -3.10758 0.01439 -0.01574 3.10623 3.10394 -0.05763 -0.05308 3.06853 -0.78884 -2.88985 1.33608 2.36876 0.26775 -1.78951 0.05082 -3.07055 -3.07195 0.08986</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000271 0.000032 0.007355 0.001266</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">-6.854455e-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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 5 5 5 5 6 6 7 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 16 17 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">17 6 13 13 18 6 8 11 20 9 21 9 10 12 14 10 22 23 15 24 25 13 16 26 27 28 29 17 30 18 19 31 32 33 18 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.9548 1.5237 1.4201 1.24 1.2682 1.5566 1.5457 1.5568 1.1059 1.5119 1.1039 1.5239 1.5717 1.5751 1.5115 1.5411 1.1068 1.1058 1.3781 1.1082 1.1069 1.5422 1.5371 1.1124 1.1031 1.1057 1.1002 1.3592 1.0975 1.5045 1.5198 1.1042 1.1036 1.103 1.4886 1.103 1.1016 1.1069</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">6 6 6 6 8 8 11 2 2 2 5 5 9 9 9 9 10 10 12 5 5 5 10 10 22 6 6 7 7 7 7 8 8 24 5 5 5 13 13 16 7 7 7 27 27 28 2 2 3 7 7 17 9 9 18 11 11 11 31 31 32 1 1 14 4 4 15 15 15 15 34 34 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 8 11 20 11 20 20 5 9 21 9 21 21 10 12 14 12 14 14 10 22 23 22 23 23 7 15 15 8 24 25 24 25 25 13 16 26 16 26 26 27 28 29 28 29 29 3 11 11 17 30 30 18 19 19 31 32 33 32 33 33 14 18 18 15 17 17 34 35 36 35 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">107.9497 112.0087 100.7168 109.1939 113.5389 109.5012 111.5909 103.3342 111.4308 105.311 116.6362 109.3867 110.003 109.123 110.1075 113.304 110.2567 108.2012 105.7869 111.8106 110.2036 109.3707 109.5682 109.3545 106.381 117.1494 119.7487 123.0377 112.3949 108.5883 108.6943 109.9753 109.9244 107.1078 102.5105 118.4182 107.9476 112.8965 105.6495 108.5787 110.1279 109.834 111.4598 108.5739 107.4904 109.2815 121.7318 109.1904 129.0773 123.2371 115.9496 120.757 121.0182 124.2827 114.6922 110.9 109.7707 111.6778 108.5322 108.438 107.4052 120.9565 116.6161 122.4189 121.342 122.4547 116.1925 111.9264 108.8254 111.8142 108.8701 108.3323 106.9123</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">13 13 13 6 6 8 8 8 11 11 11 20 20 20 6 6 6 11 11 11 20 20 20 6 6 6 8 8 8 20 20 20 2 2 5 5 21 21 10 10 12 12 14 14 9 9 9 12 12 12 14 14 14 9 9 9 10 10 10 14 14 14 9 9 10 10 12 12 5 5 5 22 22 22 23 23 23 6 6 7 7 5 5 16 16 26 26 5 5 5 13 13 13 26 26 26 7 7 30 30 9 9 19 19 9 9 9 18 18 18 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">6 6 6 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 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 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">5 9 21 3 11 2 9 21 2 9 21 2 9 21 10 22 23 10 22 23 10 22 23 13 16 26 13 16 26 13 16 26 7 15 7 15 7 15 6 15 6 15 6 15 8 24 25 8 24 25 8 24 25 27 28 29 27 28 29 27 28 29 17 30 17 30 17 30 7 24 25 7 24 25 7 24 25 18 19 18 19 2 3 2 3 2 3 31 32 33 31 32 33 31 32 33 1 18 1 18 4 17 4 17 34 35 36 34 35 36 4 15 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">26.5471 152.5625 -88.198 177.5765 -2.6485 82.1429 -40.4701 -166.0741 -38.8483 -161.4613 72.9347 -156.3927 80.9943 -44.6097 49.0915 -73.027 170.3622 162.3483 40.2298 -76.381 -72.196 165.6855 49.0747 36.7918 161.7655 -74.4508 -83.1063 41.8673 165.6511 152.561 -82.4653 41.3184 -77.2526 105.5724 41.0446 -136.1303 166.3388 -10.8362 -46.7717 130.3024 74.3709 -108.555 -167.3902 9.6839 55.6001 -66.2972 177.5068 -65.4516 172.6511 56.4551 179.2954 57.3981 -58.7979 64.666 -175.8071 -54.5439 -174.872 -55.345 65.9182 -58.1066 61.4204 -177.3164 -7.924 174.7919 -129.0631 53.6528 112.7916 -64.4925 -58.6668 62.4387 -179.8717 63.8153 -175.0792 -57.3896 -179.9469 -58.8414 58.8482 172.647 -6.3482 -4.3542 176.6506 -22.1959 157.5576 -150.723 29.0305 90.7556 -89.4909 66.1912 -173.8887 -54.8805 -174.0798 -54.1596 64.8485 -57.2795 62.6407 -178.3511 -178.0443 0.8574 -0.8862 178.0155 177.8867 -3.2812 -3.0271 175.805 -45.3311 -165.701 76.4261 135.6167 15.2467 -102.6261 2.8531 -175.9648 -176.0934</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.946556"
                                 y3="-1.097664"
                                 z3="-0.205117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.627122"
                                 y3="1.218866"
                                 z3="-0.603119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.694889"
                                 y3="1.237807"
                                 z3="-1.446339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.690291"
                                 y3="1.699792"
                                 z3="-0.498378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.882078"
                                 y3="-0.329775"
                                 z3="1.224556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.938872"
                                 y3="0.742516"
                                 z3="0.60932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.668875"
                                 y3="-1.100921"
                                 z3="-0.234227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.579344"
                                 y3="-1.756717"
                                 z3="0.756763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.451763"
                                 y3="0.343345"
                                 z3="0.191533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.079296"
                                 y3="-2.043657"
                                 z3="0.738996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.279354"
                                 y3="0.172286"
                                 z3="0.769464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.177477"
                                 y3="-1.251305"
                                 z3="-1.686105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.985566"
                                 y3="0.903374"
                                 z3="-0.540357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.137326"
                                 y3="-1.493707"
                                 z3="-0.220804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.441738"
                                 y3="1.258147"
                                 z3="0.165064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.360412"
                                 y3="-0.879991"
                                 z3="0.597866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.119517"
                                 y3="-0.59029"
                                 z3="-0.209658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.849473"
                                 y3="0.880182"
                                 z3="-0.215459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.267454"
                                 y3="2.703076"
                                 z3="0.487476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.801543"
                                 y3="-0.292979"
                                 z3="2.334489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.908032"
                                 y3="1.634046"
                                 z3="1.282333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.999331"
                                 y3="-1.926645"
                                 z3="-0.257086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.094171"
                                 y3="-2.481206"
                                 z3="1.418291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.346684"
                                 y3="-1.936698"
                                 z3="1.756381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.089991"
                                 y3="-3.099102"
                                 z3="0.449008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.644516"
                                 y3="0.937721"
                                 z3="1.503885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.843844"
                                 y3="-0.736787"
                                 z3="-2.391039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.11159"
                                 y3="-2.299343"
                                 z3="-1.991557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.815209"
                                 y3="-0.793398"
                                 z3="-1.817149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.332153"
                                 y3="-2.56881"
                                 z3="-0.252429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.535331"
                                 y3="-1.431172"
                                 z3="1.529409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.313271"
                                 y3="-0.414907"
                                 z3="0.301364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.118066"
                                 y3="-1.612214"
                                 z3="-0.183541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.40456"
                                 y3="3.137806"
                                 z3="-0.041044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.148359"
                                 y3="3.29715"
                                 z3="0.179095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.135353"
                                 y3="2.872074"
                                 z3="1.564214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H17BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.0626999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.981258 0.000000 9.037125 2.233168 0.000000 3.080578 5.340144 7.460090 0.000000 7.018822 2.409084 3.588492 6.175673 0.000000 6.219954 1.473298 3.473712 4.855154 1.554979 0.000000 4.277781 3.284676 5.097186 4.128283 3.038104 2.587408 0.000000 6.629248 3.271950 4.277425 6.425876 1.531875 2.584204 2.542955 0.000000 4.736771 2.391604 4.547242 3.578266 2.639515 1.505905 1.521287 2.975759 0.000000 5.200523 3.852414 5.349412 5.454749 2.534400 2.918638 1.547797 1.527349 2.505897 0.000000 8.380225 2.389390 2.493549 7.246837 1.552918 2.414263 4.268134 2.571235 3.779484 3.892519 0.000000 4.996103 3.245178 4.609597 4.739149 3.682789 3.238909 1.540142 3.051142 2.478642 2.564151 4.472819 0.000000 8.187496 1.396010 1.198244 6.723326 2.419351 2.352996 4.179217 3.276593 3.558725 4.332221 1.528539 3.995025 0.000000 2.837053 4.655672 6.555748 3.561907 4.427122 3.892659 1.520135 3.852071 2.527035 2.477312 5.752963 2.459039 5.664992 0.000000 4.239178 3.163787 5.383491 2.385623 3.832985 2.475993 2.514349 4.308880 1.348189 3.680333 4.881916 3.364897 4.497166 2.864513 0.000000 9.344079 3.649444 3.017741 8.524720 2.614884 3.786766 5.102442 2.920314 4.981836 4.438692 1.518361 5.093804 2.523122 6.577801 6.198701 0.000000 1.896186 5.094942 7.162922 2.377734 5.209682 4.349439 2.503396 4.936985 2.854740 3.639317 6.518110 3.357445 6.293841 1.334536 2.524298 7.528968 0.000000 2.882662 4.506095 6.668706 1.207799 5.091681 3.879532 2.946206 5.245271 2.490552 4.247059 6.247696 3.720967 5.844123 2.478413 1.506444 7.466066 1.495074 0.000000 5.334895 3.430867 5.523722 2.801540 4.434075 2.954068 3.917850 5.297785 2.514212 4.940493 5.211322 4.642158 4.731125 4.344114 1.490686 6.672588 3.842186 2.513930 0.000000 7.254926 3.308419 4.496968 6.492805 1.113459 2.189214 3.654318 2.163590 3.174044 2.928584 2.202203 4.582585 3.331353 4.846231 4.198960 3.147738 5.547784 5.432356 4.669748 0.000000 6.629551 2.060193 3.920361 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0.000000 8.992775 2.930595 2.965874 7.641283 2.188780 2.856372 5.077641 3.476079 4.342240 4.710039 1.121877 5.438336 2.148097 6.505082 5.269259 2.153475 7.143052 6.717987 5.317614 2.366659 2.832366 3.743293 3.754991 4.925009 5.599576 0.000000 4.662696 3.623108 5.039006 4.197778 4.546299 3.790589 2.194321 4.101311 2.826675 3.515283 5.274083 1.098046 4.558457 2.637412 3.297105 6.003194 3.155721 3.371985 4.505325 5.433751 4.709945 3.748755 5.117218 4.346038 3.770238 6.174122 0.000000 5.292664 4.162772 5.224746 5.570437 4.265829 4.137745 2.198861 3.272150 3.444619 2.749133 5.023016 1.093630 4.685697 2.808598 4.367613 5.358962 3.891484 4.556304 5.701388 5.138117 5.218193 2.757405 4.065159 3.772773 2.568353 6.066715 1.771260 0.000000 5.990756 2.486419 3.543424 5.315513 3.256551 2.874383 2.191510 2.852527 2.632908 2.939148 3.700692 1.101034 3.036393 3.428733 3.637556 4.290485 4.255273 4.335456 4.676977 4.296437 3.938006 2.262784 3.866848 3.927753 3.357250 4.693721 1.756420 1.776864 0.000000 3.000269 5.490476 7.227793 4.486200 4.995448 4.733613 2.218451 4.120409 3.494798 2.659661 6.328261 2.904113 6.357444 1.093071 3.951296 6.954534 2.129862 3.487769 5.428980 5.381356 5.524336 4.378830 4.731947 2.894300 2.408426 7.148494 3.185126 2.833386 3.937807 0.000000 9.644998 4.475272 4.084711 9.031927 2.888903 4.301860 5.504838 3.072592 5.459847 4.566852 2.173953 5.708103 3.483649 6.898660 6.694716 1.096435 7.894817 7.932355 7.200691 3.068751 4.755408 3.141394 2.659733 4.913364 5.034169 2.530979 6.692354 5.894472 5.044355 7.185506 0.000000 10.294986 4.132190 2.899153 9.283085 3.554239 4.535398 6.045126 3.993752 5.815722 5.498986 2.168117 5.898975 2.804384 7.546381 6.960448 1.100980 8.450078 8.280987 7.284394 4.059643 4.956474 3.685026 3.984937 6.038875 6.035059 2.461788 6.727756 6.183664 4.986373 7.962317 1.773719 0.000000 9.079240 3.794188 3.145848 8.487576 2.937180 4.034930 4.814436 2.711118 4.984800 4.165199 2.189999 4.565046 2.781736 6.256625 6.266731 1.097943 7.309420 7.399977 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6.358864 5.354810 5.859671 7.118693 7.347366 7.124738 1.783683 1.767887 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7409407 0.1539260 0.1386648</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.98152 -9.96176 -9.94976 -9.94400 -9.94000 -9.93644 -9.93499 -9.93096 -9.92180 -9.91985 -9.90668 -9.90251 -9.89221 -1.03560 -0.99189 -0.96688 -0.82207 -0.78723 -0.77199 -0.74607 -0.72082 -0.68489 -0.68162 -0.64377 -0.62874 -0.61967 -0.58227 -0.55782 -0.54301 -0.52422 -0.50607 -0.48511 -0.46868 -0.45573 -0.44422 -0.42535 -0.41578 -0.41365 -0.40891 -0.39750 -0.39462 -0.38809 -0.37956 -0.37798 -0.37494 -0.36989 -0.36572 -0.36230 -0.35136 -0.33894 -0.33629 -0.33042 -0.32601 -0.31536 -0.31030 -0.29838 -0.29758 -0.29716 -0.25982 -0.25283 -0.24755 -0.23383 -0.22775 -0.21582</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.10823 -0.05395 -0.04687 -0.03242 0.03078 0.04501 0.04932 0.05308 0.05896 0.06331 0.07498 0.08310 0.09153 0.09466 0.10349 0.11191 0.11638 0.12119 0.12446 0.12887 0.13734 0.13747 0.14587 0.14771 0.15383 0.15759 0.16071 0.16677 0.17144 0.17652 0.18037 0.19115 0.19394 0.19631 0.20381 0.21057 0.21646 0.22118 0.23180 0.24396 0.24902 0.25309 0.25827 0.26536 0.26987 0.28603 0.29315 0.30331 0.31088 0.32195 0.32800 0.34140 0.34806 0.35318 0.36085 0.36491 0.37558 0.38238 0.38767 0.39112 0.39445 0.40258 0.40594 0.41883 0.42518 0.42662 0.43824 0.44358 0.44695 0.45564 0.46290 0.46975 0.47018 0.48538 0.49319 0.49959 0.51556 0.52079 0.53244 0.54148 0.54515 0.56909 0.57365 0.58396 0.59936 0.60297 0.62991 0.65354 0.67559 0.71183 0.71818 0.72938 0.74501 0.78521 0.79787 0.81358 0.82206 0.84562 0.85758 0.86550 0.87971 0.88429 0.89164 0.89642 0.92188 0.96220 0.97111 0.98100 0.98304 0.99387 1.01055 1.02473 1.03976 1.05734 1.06473 1.08583 1.09181 1.10933 1.13193 1.13565 1.15182 1.16247 1.16436 1.17277 1.21882 1.22841 1.27307 1.30330 1.33179 1.35246 1.40209 1.43100 1.48399 1.56297 1.66950 1.70527 1.80842 8.03645 22.33204 22.42724 22.49428 22.52263 22.57618 22.58590 22.58857 22.62141 22.64249 22.65177 22.66676 22.68510 22.70597 22.74650 22.81346 41.51227 41.55726 41.55891</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="225">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="225">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </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="5.046815"
                                 y3="-1.134781"
                                 z3="-0.120256">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.757838"
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                                 z3="-0.954687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.99834"
                                 y3="0.819049"
                                 z3="-1.56174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="3.841636"
                                 y3="1.715399"
                                 z3="0.279238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.847282"
                                 y3="-0.292362"
                                 z3="1.114111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.979308"
                                 y3="0.740609"
                                 z3="0.337793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.712994"
                                 y3="-1.092375"
                                 z3="-0.360327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.579222"
                                 y3="-1.741329"
                                 z3="0.647307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.454619"
                                 y3="0.349174"
                                 z3="0.061007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.071762"
                                 y3="-2.057974"
                                 z3="0.599863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.278236"
                                 y3="0.216479"
                                 z3="0.771765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.252095"
                                 y3="-1.311903"
                                 z3="-1.850445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.126467"
                                 y3="0.681349"
                                 z3="-0.690859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.17511"
                                 y3="-1.473752"
                                 z3="-0.321688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.463345"
                                 y3="1.268533"
                                 z3="0.251488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.463224"
                                 y3="-0.741138"
                                 z3="0.975001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.173045"
                                 y3="-0.578002"
                                 z3="-0.100128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.909125"
                                 y3="0.866496"
                                 z3="0.144279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.23496"
                                 y3="2.730082"
                                 z3="0.600076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.63309"
                                 y3="-0.207365"
                                 z3="2.195685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.011296"
                                 y3="1.71243"
                                 z3="0.860398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.025016"
                                 y3="-1.909741"
                                 z3="-0.351679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.080431"
                                 y3="-2.446999"
                                 z3="1.33545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.364155"
                                 y3="-1.977292"
                                 z3="1.615473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.084324"
                                 y3="-3.09994"
                                 z3="0.260344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.463941"
                                 y3="1.140551"
                                 z3="1.362603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.867224"
                                 y3="-0.700428"
                                 z3="-2.532053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.371381"
                                 y3="-2.375753"
                                 z3="-2.12718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.797192"
                                 y3="-1.014287"
                                 z3="-1.995233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.402426"
                                 y3="-2.526851"
                                 z3="-0.531011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.606078"
                                 y3="-0.96937"
                                 z3="2.045917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.387602"
                                 y3="-0.278436"
                                 z3="0.588635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.317684"
                                 y3="-1.690324"
                                 z3="0.432428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.444442"
                                 y3="3.1831"
                                 z3="-0.021548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.173857"
                                 y3="3.284126"
                                 z3="0.442013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.959056"
                                 y3="2.860931"
                                 z3="1.664059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H17BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.0626999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.166477 0.000000 9.365370 2.325146 0.000000 3.120189 5.784284 8.102954 0.000000 7.054212 2.416370 3.608665 6.090312 0.000000 6.327800 1.523720 3.567762 4.918856 1.556623 0.000000 4.340672 3.262180 5.224328 4.252180 3.060882 2.590577 0.000000 6.697867 3.139694 4.157830 6.439731 1.545726 2.572102 2.586643 0.000000 4.829414 2.508227 4.762660 3.658699 2.611387 1.511946 1.523923 2.974972 0.000000 5.250780 3.784894 5.326143 5.445716 2.556230 2.953708 1.571684 1.541088 2.522262 0.000000 8.481042 2.415514 2.515330 7.292593 1.556839 2.397522 4.350247 2.595216 3.802235 3.934992 0.000000 5.100418 3.157845 4.763455 5.156056 3.772988 3.243077 1.575143 3.126803 2.540442 2.581766 4.655660 0.000000 8.392047 1.420050 1.239983 7.110893 2.417094 2.381581 4.242264 3.170808 3.674210 4.301288 1.542209 4.090522 0.000000 2.898649 4.664534 6.701205 3.648165 4.431347 3.910072 1.511531 3.886587 2.535667 2.497800 5.813046 2.461967 5.734760 0.000000 4.330747 3.454047 5.772333 2.420068 3.760420 2.500541 2.551711 4.298040 1.378054 3.680159 4.884679 3.541737 4.722200 2.890548 0.000000 9.580991 3.730001 3.014192 8.688461 2.657801 3.839177 5.357210 3.070054 5.119506 4.599970 1.537053 5.526586 2.566219 6.803353 6.299719 0.000000 1.954846 5.233339 7.450961 2.418805 5.172973 4.378647 2.526684 4.949347 2.876710 3.634430 6.558233 3.483414 6.451261 1.359166 2.540944 7.713308 0.000000 2.940205 4.795388 7.115182 1.268238 4.990684 3.895280 2.985765 5.215270 2.509812 4.200687 6.252974 3.972928 6.095909 2.496530 1.504462 7.591186 1.488610 0.000000 5.475973 3.812107 5.976029 2.815542 4.347368 2.988274 3.975676 5.283499 2.562860 4.963165 5.168811 4.827911 4.988574 4.405196 1.519802 6.682757 3.897419 2.546278 0.000000 7.130555 3.359591 4.556992 6.110844 1.105851 2.185829 3.580580 2.180235 3.037287 2.899853 2.216686 4.598380 3.369292 4.737435 3.942852 3.128042 5.339200 5.098349 4.404574 0.000000 6.765279 2.104424 3.948077 4.887607 2.186877 1.103891 3.511449 3.506622 2.155551 3.894425 2.717488 4.253401 2.818417 4.658569 2.586825 4.236619 4.865942 4.074080 2.479728 2.419758 0.000000 7.117929 2.937732 3.578344 6.925121 2.189988 2.931421 2.857422 1.106828 3.379585 2.177753 2.711733 2.790868 2.835839 4.222801 4.757509 3.011739 5.371838 5.683239 5.749890 3.088812 3.951820 0.000000 7.391795 4.112027 4.768559 7.315190 2.178488 3.516906 3.537498 1.105767 3.983624 2.174208 2.974322 4.108412 3.871263 4.669362 5.247713 2.952556 5.757868 6.106865 6.191506 2.440508 4.320829 1.771475 0.000000 5.064571 4.437924 6.078286 5.245413 2.825032 3.290037 2.192841 2.183973 2.799462 1.108150 4.334914 3.530990 4.957013 2.699204 3.688366 5.024129 3.576473 4.090038 4.893740 2.730984 4.009495 3.095544 2.505002 0.000000 5.350983 4.614776 5.945301 6.107801 3.513192 3.985866 2.193348 2.182419 3.474657 1.106946 4.750473 2.771399 5.050952 2.711942 4.580975 5.172512 4.003787 4.870891 5.952187 3.880986 4.971856 2.498092 2.503668 1.781859 0.000000 8.933587 2.883712 2.990105 7.407805 2.174528 2.717276 5.039963 3.516965 4.204229 4.724322 1.112423 5.490641 2.131071 6.439745 5.052632 2.165539 7.010177 6.494257 5.018737 2.421347 2.568019 3.783325 3.845173 4.943603 5.637990 0.000000 4.845039 3.480352 5.188837 4.752547 4.563943 3.704360 2.212194 4.144503 2.827697 3.540272 5.379663 1.103121 4.609650 2.682221 3.461253 6.380812 3.353514 3.713134 4.659814 5.370865 4.567214 3.818576 5.166891 4.368688 3.764050 6.108727 0.000000 5.237121 4.121758 5.442512 5.879714 4.446229 4.196685 2.210323 3.450380 3.495757 2.781029 5.333221 1.105706 4.862492 2.706814 4.486788 5.972345 3.897457 4.702323 5.852627 5.235167 5.248872 3.018657 4.243379 3.763811 2.511398 6.265195 1.793459 0.000000 6.138605 2.424001 3.714348 5.843212 3.360339 2.925036 2.227033 2.850118 2.766618 2.889646 3.914925 1.100246 3.162608 3.441866 3.920338 4.726170 4.420922 4.674574 4.988544 4.348982 3.954169 2.238449 3.846143 3.913221 3.196036 4.798952 1.776785 1.799045 0.000000 3.016516 5.440279 7.295701 4.552418 5.075371 4.781971 2.222844 4.225992 3.523628 2.760495 6.441507 2.800166 6.394275 1.097500 3.987370 7.252172 2.139516 3.496793 5.502516 5.394468 5.617920 4.473839 4.856549 3.010641 2.515605 7.172857 3.113974 2.587611 3.830059 0.000000 9.894342 4.561972 4.072220 9.038418 2.989575 4.358345 5.839320 3.422555 5.593664 4.882228 2.189261 6.237051 3.521940 7.200310 6.713126 1.104245 8.079197 7.966486 7.063577 3.072741 4.638961 3.646182 3.011153 5.089637 5.452290 2.494627 7.140530 6.645882 5.553423 7.627938 0.000000 10.493470 4.132004 2.785433 9.447218 3.579132 4.531493 6.227383 4.080104 5.899477 5.605804 2.174374 6.230839 2.769662 7.710518 7.031518 1.103561 8.593533 8.387133 7.273901 4.084608 4.815543 3.853872 4.024646 6.084670 6.165277 2.512573 7.002830 6.703751 5.318807 8.184957 1.792160 0.000000 9.397230 3.932435 3.221123 8.842902 2.919225 4.130755 5.127741 2.747353 5.203112 4.265097 2.198067 5.122265 2.881944 6.540028 6.496758 1.102959 7.591567 7.671188 7.099292 3.537695 4.763831 2.432960 2.528499 4.837516 4.625398 3.099670 6.054033 5.385976 4.329483 6.840167 1.790612 1.778356 0.000000 6.311551 3.270191 5.263007 3.712889 4.315154 2.849905 4.297275 5.365872 2.835147 5.302969 4.825818 4.856637 4.411137 4.977105 2.185927 6.362228 4.647293 3.386564 1.102978 4.552748 2.249417 5.669589 6.317788 5.414418 6.299662 4.622049 4.643616 5.944735 4.801578 6.057788 6.857490 6.809354 6.828924 0.000000 5.300639 4.779452 6.941732 2.295406 5.423333 4.052505 4.683122 6.275584 3.422703 5.797048 6.264544 5.483797 6.012594 4.818781 2.145634 7.780596 4.025956 2.544445 1.101579 5.455156 3.576378 6.725826 7.193260 5.686347 6.719781 6.101406 5.140918 6.471777 5.765731 5.896311 8.162858 8.359965 8.178346 1.793313 0.000000 5.988261 4.228423 6.257063 3.396945 4.256904 3.164176 4.448293 5.353264 3.022112 5.137191 5.073851 5.501280 5.194971 4.920514 2.187554 6.546055 4.454252 3.176518 1.106934 4.051702 2.418102 5.977223 6.125405 4.874902 6.186078 4.755364 5.504459 6.491665 5.611786 5.994151 6.766664 7.161860 7.076357 1.791617 1.774326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7357990 0.1455893 0.1337116</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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 10878 NPrTT= 54720 LenC2= 10108 LenP2D= 33415.</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= 225 RedAO= T EigKep= 3.88D-04 NBF= 225</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225</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= 221 221 221 221 222 MxSgAt= 36 MxSgA2= 36.</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">-819.372375850881</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.340815390742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.031560460139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.622421386207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281605995465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.637236822928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014815436721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.760670613158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123433790230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.769771937435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009101324278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771611879244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001839941809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771947054880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000335175636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771978282783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031227903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771980167189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001884406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771980332995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771980345743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771980346663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771980346761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771980346759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.771980346777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-819.771980347</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.078892555515e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.853869974190e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.751979936582e+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">Keep J ints in memory in canonical form, NReq=329172697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      173197 IEndB=      173197 NGot=   939524096 MDV=   616122875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   616122875 LenY=   616071809</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25425 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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">-1.48744307e+00 -1.56903520e+00 1.79064507e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">35 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022316803 -0.006560802 -0.001259031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006501796 0.004660504 -0.010913592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051651380 0.013417684 -0.048119407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058560163 0.057496233 -0.016430117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000462701 0.001806731 0.009440886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004613414 0.008130672 0.013852055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013084119 0.002643057 0.008905066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004386741 -0.007025346 -0.003709604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008114127 -0.017781191 0.007269164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000693226 -0.007518917 0.003094930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000712207 0.006366875 0.008634481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010418773 0.002627157 -0.011908620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030160957 -0.007130042 0.037098460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022032199 -0.012421653 0.000861869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019989959 0.008288769 -0.001304675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011908712 -0.004420410 -0.001675956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640082 0.015278104 0.002021662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057169725 -0.055404629 0.014131762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001561130 0.019236908 -0.003351938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001336544 0.000202858 -0.004906903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934355 -0.007061690 -0.001349110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002674749 -0.000019756 0.001956685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000535453 0.001198340 -0.000481364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080176 0.001501007 0.000238677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000769472 0.000399829 -0.001955301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003053536 -0.002838326 -0.006007332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003272994 0.002012629 -0.000537391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000780446 -0.008388584 -0.000802037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001255489 -0.000783074 -0.001004337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001954605 -0.002637680 -0.001255328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668343 -0.002050423 0.004971996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209520 0.002040265 -0.000500935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001589206 -0.001575685 -0.002033880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003050403 0.000139747 0.000859355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000092004 -0.004816682 0.000395348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001646155 0.000987521 0.005774464</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.058560163</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015406294</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">-819.791807970961</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791868198920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060227959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791865738444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002460476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791868849238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003110794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791869039790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000190552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791869084503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791869091303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791869091441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791869091526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791869091527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-819.791869092</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.069297714570e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.810448599015e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.730792041913e+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">Keep J ints in memory in canonical form, NReq=329172697.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      173197 IEndB=      173197 NGot=   939524096 MDV=   616122875</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   616122875 LenY=   616071809</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25425 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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="225">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="225">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="225">-18.815610 -18.773523 -18.761734 -10.036943 -10.001771 -9.986687 -9.973629 -9.958782 -9.948249 -9.946882 -9.945435 -9.944964 -9.944432 -9.928824 -9.924795 -9.909125 -9.908613 -9.900747 -1.014316 -0.957021 -0.950683 -0.820269 -0.782810 -0.765321 -0.745955 -0.719310 -0.686597 -0.681984 -0.644078 -0.629017 -0.617738 -0.585523 -0.559346 -0.545748 -0.525132 -0.502919 -0.486845 -0.465600 -0.454626 -0.445235 -0.421841 -0.415582 -0.413536 -0.406289 -0.395230 -0.391426 -0.384948 -0.380191 -0.375535 -0.374036 -0.366900 -0.362957 -0.358084 -0.352663 -0.341870 -0.336754 -0.334062 -0.328819 -0.317157 -0.313820 -0.303731 -0.299849 -0.292032 -0.263837 -0.252335 -0.247890 -0.235103 -0.232043 -0.214768 -0.119347 -0.065958 -0.058832 -0.050060 0.025146 0.044980 0.045731 0.051393 0.053518 0.061006 0.070733 0.074191 0.086201 0.087609 0.093364 0.105922 0.113606 0.119333 0.121808 0.125632 0.127673 0.128788 0.140237 0.142401 0.149054 0.152381 0.157189 0.164269 0.167963 0.175559 0.178290 0.183831 0.186403 0.193425 0.197470 0.203113 0.213278 0.216730 0.225410 0.236228 0.238483 0.243386 0.253158 0.258514 0.264043 0.281790 0.283666 0.296128 0.300225 0.306927 0.313042 0.328031 0.336042 0.340625 0.351549 0.355050 0.365858 0.370464 0.379366 0.381200 0.385910 0.387574 0.396461 0.409793 0.415847 0.422262 0.422802 0.434459 0.443000 0.445508 0.449816 0.456975 0.461431 0.467037 0.482215 0.488561 0.495902 0.508378 0.515824 0.532016 0.538571 0.549996 0.553500 0.564269 0.589746 0.598587 0.626457 0.641296 0.675656 0.704040 0.715194 0.740642 0.765956 0.770893 0.786666 0.803238 0.815081 0.819858 0.852641 0.860557 0.877909 0.880946 0.901641 0.908162 0.922440 0.936444 0.963630 0.967269 0.979850 0.999249 1.003512 1.022220 1.037369 1.057052 1.061657 1.087241 1.105757 1.115224 1.122456 1.130056 1.151444 1.163759 1.177990 1.188634 1.198975 1.227524 1.261717 1.272658 1.305105 1.340357 1.382452 1.438729 1.462626 1.526913 1.667053 1.714532 1.793757 7.712840 22.322807 22.424665 22.492831 22.525728 22.565458 22.582316 22.590829 22.612107 22.627623 22.633242 22.654481 22.667358 22.689729 22.734525 22.790080 41.506652 41.549683 41.557989</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="225">29.115507 29.116735 29.116750 15.956198 15.954836 15.956825 15.955395 15.957511 15.953259 15.956786 15.954263 15.953183 15.957242 15.957020 15.956790 15.956501 15.955948 15.955160 2.460495 2.599705 2.710108 1.447761 1.359221 1.161142 1.484979 1.291008 1.542582 1.441944 1.418092 1.479914 1.493691 1.605043 1.500113 1.392787 1.607257 1.522475 1.236313 1.211233 1.260037 1.349497 1.335364 1.365192 1.152249 1.309973 1.239420 1.204414 1.662739 1.520303 1.226881 1.423407 1.335557 1.725760 1.280622 1.249491 1.314372 1.431115 1.355219 1.407396 1.554619 1.581748 1.516579 1.508134 1.139518 2.271233 0.794947 1.604003 2.100873 1.229487 2.362966 1.876336 1.611137 2.164795 1.440132 1.925966 0.947051 0.823408 0.943262 0.561154 1.055198 1.281736 1.206819 1.445922 1.194683 1.196517 1.303150 1.386023 1.491064 1.058070 1.338270 1.567236 1.259681 1.329980 1.243618 1.205200 1.403284 1.280744 1.244043 1.261526 1.564503 1.419817 1.371479 1.515285 1.432105 1.209531 1.419334 1.429688 1.484738 1.583898 2.023660 1.490688 1.368596 1.583973 1.566831 1.307032 1.635700 1.797206 1.648911 1.925416 1.743603 1.763950 1.807559 1.935846 1.818032 2.149746 1.600863 2.066310 1.903356 1.770088 2.259796 1.924587 1.937211 1.763854 1.966787 1.857404 2.113472 2.030183 1.646675 1.817739 2.117669 2.095961 2.541177 1.886042 1.428130 1.731397 1.818220 2.733267 1.874294 1.948395 2.444321 2.239479 2.444708 2.771160 2.178992 2.104687 2.036941 2.014467 2.131532 2.038706 2.072002 2.284293 2.227872 2.150552 2.498126 2.606347 2.511458 2.455105 2.583437 2.709274 2.570600 2.886800 2.801378 2.747487 2.796194 2.883316 2.709385 2.826475 2.938189 3.076254 2.970501 3.016563 3.075486 2.912290 2.969205 2.710184 2.705154 2.735232 2.607099 2.751165 2.732455 2.743334 2.688573 2.807963 2.750554 2.842140 2.696287 3.153125 3.054665 2.909264 3.022009 2.782975 3.269700 3.319561 3.094639 5.045992 5.213310 5.257484 3.442269 57.410320 57.403629 57.410632 57.406498 57.404407 57.401421 57.398810 57.396961 57.389724 57.390042 57.384281 57.380578 57.404969 57.405529 57.399979 105.848012 105.839649 105.842127</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.069297714570D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3939.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T03:05:21.000+01:00</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Br O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.049996 -0.195417 -0.153394 -0.146502 -0.153430 -0.376224 0.129600 -0.444362 0.532426 -0.523860 -0.239347 -0.768154 0.145249 -0.114363 0.027766 -0.724709 -0.487544 0.133310 -0.854901 0.255878 0.259021 0.216437 0.234281 0.232168 0.220434 0.265150 0.252036 0.226340 0.264931 0.261300 0.219761 0.249490 0.226423 0.258282 0.288511 0.233417</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">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">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>
                           <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">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>
                           <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>
                        </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="225">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="225">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="225">1.21449 0.78544 0.95809 1.33742 1.35458 0.19770 0.49183 0.54793 0.01343 0.03283 0.02216 1.13251 0.85912 0.95966 0.91132 1.00809 1.25393 1.11942 0.19596 0.44637 0.32619 1.13255 0.85912 0.98159 0.84376 1.16560 1.03982 1.16766 0.32221 0.36577 0.31020 1.13256 0.85909 0.97903 0.87045 1.18889 1.20566 0.96218 0.30646 0.33975 0.35260 1.17433 0.81406 0.72134 0.59375 0.84417 0.86146 0.91279 0.01034 -0.01195 0.23139 1.17443 0.81379 0.73177 0.73525 0.86193 0.95131 0.73888 0.06353 0.22191 0.07255 1.17432 0.81380 0.72162 0.59589 0.86611 0.86890 0.86139 -0.01622 -0.02077 0.02788 1.17425 0.81417 0.71972 0.65660 0.87530 0.87126 0.92527 0.10758 0.12543 0.20112 1.17440 0.81371 0.75136 0.42269 0.90026 0.90016 0.76893 -0.15535 -0.24342 0.13863 1.17431 0.81411 0.72130 0.67256 0.86014 0.89115 0.89934 0.06957 0.18302 0.19660 1.17430 0.81405 0.72195 0.60627 0.87712 0.89848 0.85725 0.03373 0.14493 0.08672 1.17426 0.81423 0.72425 0.72745 0.94052 0.92813 0.83207 0.24470 0.21040 0.13207 1.17468 0.81387 0.80228 0.28077 0.79298 0.73389 0.89750 0.05924 0.16673 0.11350 1.17445 0.81385 0.75811 0.50285 0.90600 0.94078 0.73357 -0.05214 0.17393 0.19061 1.17445 0.81375 0.75114 0.53281 0.89817 0.90222 0.75860 -0.00415 -0.03648 0.23293 1.17421 0.81432 0.72301 0.71832 0.88779 0.90203 0.92926 0.17462 0.18801 0.22511 1.17456 0.81382 0.74085 0.76419 0.79320 0.90692 0.82151 0.00800 0.16260 0.28198 1.17456 0.81373 0.78557 0.36867 0.89808 0.88208 0.71152 0.01740 0.00326 0.15987 1.17415 0.81428 0.72000 0.73780 0.96073 0.86347 0.91980 0.27265 0.16245 0.20599 0.51527 0.22478 0.51964 0.20731 0.51420 0.26077 0.51343 0.24794 0.51239 0.25651 0.51359 0.26668 0.50916 0.22708 0.50887 0.24536 0.51071 0.27395 0.51006 0.21849 0.51130 0.22494 0.51036 0.27141 0.50670 0.24302 0.51179 0.25197 0.50883 0.24477 0.50279 0.20611 0.50662 0.26152</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">Br O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.044107 -0.212578 -0.188272 -0.196683 -0.151673 -0.365346 0.107089 -0.470690 0.528632 -0.482096 -0.214799 -0.728084 0.164563 -0.142007 -0.023450 -0.736686 -0.467621 0.185250 -0.831327 0.259941 0.273049 0.225034 0.238633 0.231097 0.219727 0.263762 0.245775 0.215336 0.271453 0.263765 0.218230 0.250276 0.236236 0.246405 0.291093 0.231860</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.43597238e+00 -1.37308991e+00 1.50888557e+00</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">-3.6499 -3.4900 3.8352</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3412</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-153.2356 -116.4871 -123.7455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6773 -16.1099 5.4511</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.0795 14.6690 7.4105 -2.6773 -16.1099 5.4511</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-191.4817 34.7050 13.2377 -51.2927 -36.3481 45.4693 -27.9714 9.2852 2.6311 -12.1516</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6894.9766 -1399.6302 -644.6683 14.7899 -175.5354 85.8619 -13.3427 12.0052 -18.4668 -1359.1202 -1242.8287 -348.7965 23.3119 -3.4238 63.3971</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">-819.7918691</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.671E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.762E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.4155905,10.9060303,5.5095602,-1.9905352,-11.9773438,4.0527573</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17Br1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4359724 -1.3730899 1.5088856</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="5.04681486"
                        y3="-1.1347809"
                        z3="-0.12025636">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028416 -0.000013894 -0.000000109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000122778 -0.000047189 0.000060617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000162244 0.000007997 -0.000152519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000196432 0.000187550 0.000012730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026976 -0.000056017 -0.000067905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000155308 0.000054458 -0.000103851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000062519 0.000110676 -0.000089739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000089082 0.000039962 0.000035531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000055512 -0.000108067 0.000003727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000023610 -0.000118191 0.000080005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000079546 -0.000006770 -0.000014336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000017825 0.000039903 0.000062315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000128033 -0.000001350 0.000180298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009942 -0.000070356 -0.000001229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000076490 0.000006632 0.000010067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000119572 -0.000039542 0.000012774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000052306 0.000059151 0.000010555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000253012 -0.000195429 -0.000008731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004170 0.000133119 -0.000034084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000035586 0.000003566 0.000016279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016459 -0.000011270 0.000038762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000022599 -0.000004614 0.000010652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000006990 -0.000001885 -0.000012344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010718 0.000025414 -0.000011150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000019402 0.000023498 -0.000017447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001312 0.000022679 -0.000009787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000456 -0.000004836 -0.000003076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009319 -0.000002874 -0.000009993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000037009 0.000006374 0.000000798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000027716 0.000018017 -0.000006133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000026407 0.000006263 0.000001830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000033144 0.000002979 0.000007388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000021656 0.000010748 -0.000002354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000866 -0.000023234 0.000017723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000000618 -0.000023204 -0.000022217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000014660 -0.000030263 0.000004955</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.75783796"
                        y3="0.95299652"
                        z3="-0.95468725"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.99833999"
                        y3="0.81904856"
                        z3="-1.56173989"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.84163576"
                        y3="1.71539874"
                        z3="0.27923843"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.84728176"
                        y3="-0.2923615"
                        z3="1.11411082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97930848"
                        y3="0.74060856"
                        z3="0.33779285"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71299414"
                        y3="-1.09237476"
                        z3="-0.36032686"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57922225"
                        y3="-1.74132881"
                        z3="0.64730686"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45461886"
                        y3="0.34917365"
                        z3="0.06100696"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.07176206"
                        y3="-2.0579745"
                        z3="0.59986281"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.27823569"
                        y3="0.21647876"
                        z3="0.77176517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.25209486"
                        y3="-1.31190338"
                        z3="-1.85044547"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.12646692"
                        y3="0.68134854"
                        z3="-0.69085944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17511012"
                        y3="-1.47375245"
                        z3="-0.32168788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.46334461"
                        y3="1.2685327"
                        z3="0.25148843"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.46322408"
                        y3="-0.74113847"
                        z3="0.97500095"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.17304483"
                        y3="-0.57800156"
                        z3="-0.10012782"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.90912459"
                        y3="0.86649575"
                        z3="0.14427902"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.23495992"
                        y3="2.73008172"
                        z3="0.60007619"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63308992"
                        y3="-0.20736502"
                        z3="2.19568538"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.01129612"
                        y3="1.71242955"
                        z3="0.86039819"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.025016"
                        y3="-1.90974094"
                        z3="-0.35167928"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.08043066"
                        y3="-2.44699874"
                        z3="1.33545048"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.36415522"
                        y3="-1.9772916"
                        z3="1.61547285"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0843244"
                        y3="-3.09994012"
                        z3="0.2603436"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46394062"
                        y3="1.14055142"
                        z3="1.362603"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.86722413"
                        y3="-0.70042811"
                        z3="-2.53205324"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.37138121"
                        y3="-2.37575276"
                        z3="-2.12718007"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.79719236"
                        y3="-1.01428725"
                        z3="-1.99523256"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.40242641"
                        y3="-2.52685098"
                        z3="-0.53101148"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6060775"
                        y3="-0.96937002"
                        z3="2.04591688"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.38760193"
                        y3="-0.27843631"
                        z3="0.58863543"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.31768409"
                        y3="-1.69032368"
                        z3="0.43242833"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.44444222"
                        y3="3.1831"
                        z3="-0.02154796"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.17385692"
                        y3="3.28412635"
                        z3="0.44201299"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.9590563"
                        y3="2.86093104"
                        z3="1.66405894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.0626999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276873</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Mar-2018</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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H17BrO3)]</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="5.04681"
                        y3="-1.13478"
                        z3="-0.12026"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.75784"
                        y3="0.9530"
                        z3="-0.95469"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.99834"
                        y3="0.81905"
                        z3="-1.56174"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.84164"
                        y3="1.7154"
                        z3="0.27924"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.84728"
                        y3="-0.29236"
                        z3="1.11411"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.97931"
                        y3="0.74061"
                        z3="0.33779"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71299"
                        y3="-1.09238"
                        z3="-0.36033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.57922"
                        y3="-1.74133"
                        z3="0.64731"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.45462"
                        y3="0.34917"
                        z3="0.06101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.07176"
                        y3="-2.05797"
                        z3="0.59986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.27824"
                        y3="0.21648"
                        z3="0.77177"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2521"
                        y3="-1.3119"
                        z3="-1.85045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.12647"
                        y3="0.68135"
                        z3="-0.69086"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17511"
                        y3="-1.47375"
                        z3="-0.32169"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.46335"
                        y3="1.26853"
                        z3="0.25149"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.46322"
                        y3="-0.74114"
                        z3="0.9750"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.17305"
                        y3="-0.5780"
                        z3="-0.10013"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.90913"
                        y3="0.8665"
                        z3="0.14428"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.23496"
                        y3="2.73008"
                        z3="0.60008"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63309"
                        y3="-0.20737"
                        z3="2.19569"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.0113"
                        y3="1.71243"
                        z3="0.8604"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.02502"
                        y3="-1.90974"
                        z3="-0.35168"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.08043"
                        y3="-2.4470"
                        z3="1.33545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.36416"
                        y3="-1.97729"
                        z3="1.61547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.08432"
                        y3="-3.09994"
                        z3="0.26034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.46394"
                        y3="1.14055"
                        z3="1.3626"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.86722"
                        y3="-0.70043"
                        z3="-2.53205"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.37138"
                        y3="-2.37575"
                        z3="-2.12718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.79719"
                        y3="-1.01429"
                        z3="-1.99523"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.40243"
                        y3="-2.52685"
                        z3="-0.53101"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.60608"
                        y3="-0.96937"
                        z3="2.04592"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.3876"
                        y3="-0.27844"
                        z3="0.58864"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.31768"
                        y3="-1.69032"
                        z3="0.43243"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.44444"
                        y3="3.1831"
                        z3="-0.02155"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.17386"
                        y3="3.28413"
                        z3="0.44201"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.95906"
                        y3="2.86093"
                        z3="1.66406"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C15H17BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.0626999999998</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/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;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-31135.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=000276873-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276873</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">79 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="36">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000307 0.000102 0.107520 0.019075</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">-1.401935e-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">1452.9348820931</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">225</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">519</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">225</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="5.046815"
                                 y3="-1.134781"
                                 z3="-0.120256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.757838"
                                 y3="0.952997"
                                 z3="-0.954687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.99834"
                                 y3="0.819049"
                                 z3="-1.56174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.841636"
                                 y3="1.715399"
                                 z3="0.279238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.847282"
                                 y3="-0.292362"
                                 z3="1.114111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.979308"
                                 y3="0.740609"
                                 z3="0.337793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.712994"
                                 y3="-1.092375"
                                 z3="-0.360327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.579222"
                                 y3="-1.741329"
                                 z3="0.647307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.454619"
                                 y3="0.349174"
                                 z3="0.061007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.071762"
                                 y3="-2.057974"
                                 z3="0.599863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.278236"
                                 y3="0.216479"
                                 z3="0.771765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.252095"
                                 y3="-1.311903"
                                 z3="-1.850445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.126467"
                                 y3="0.681349"
                                 z3="-0.690859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.17511"
                                 y3="-1.473752"
                                 z3="-0.321688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.463345"
                                 y3="1.268533"
                                 z3="0.251488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.463224"
                                 y3="-0.741138"
                                 z3="0.975001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.173045"
                                 y3="-0.578002"
                                 z3="-0.100128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.909125"
                                 y3="0.866496"
                                 z3="0.144279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.23496"
                                 y3="2.730082"
                                 z3="0.600076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.63309"
                                 y3="-0.207365"
                                 z3="2.195685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.011296"
                                 y3="1.71243"
                                 z3="0.860398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.025016"
                                 y3="-1.909741"
                                 z3="-0.351679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.080431"
                                 y3="-2.446999"
                                 z3="1.33545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.364155"
                                 y3="-1.977292"
                                 z3="1.615473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.084324"
                                 y3="-3.09994"
                                 z3="0.260344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.463941"
                                 y3="1.140551"
                                 z3="1.362603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.867224"
                                 y3="-0.700428"
                                 z3="-2.532053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.371381"
                                 y3="-2.375753"
                                 z3="-2.12718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.797192"
                                 y3="-1.014287"
                                 z3="-1.995233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.402426"
                                 y3="-2.526851"
                                 z3="-0.531011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.606078"
                                 y3="-0.96937"
                                 z3="2.045917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.387602"
                                 y3="-0.278436"
                                 z3="0.588635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.317684"
                                 y3="-1.690324"
                                 z3="0.432428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.444442"
                                 y3="3.1831"
                                 z3="-0.021548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.173857"
                                 y3="3.284126"
                                 z3="0.442013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.959056"
                                 y3="2.860931"
                                 z3="1.664059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H17BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.0626999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 7.166477 0.000000 9.365370 2.325146 0.000000 3.120189 5.784284 8.102954 0.000000 7.054212 2.416370 3.608665 6.090312 0.000000 6.327800 1.523720 3.567763 4.918856 1.556624 0.000000 4.340672 3.262180 5.224328 4.252180 3.060882 2.590577 0.000000 6.697867 3.139694 4.157831 6.439732 1.545726 2.572103 2.586643 0.000000 4.829414 2.508227 4.762660 3.658699 2.611388 1.511945 1.523924 2.974972 0.000000 5.250780 3.784894 5.326143 5.445716 2.556229 2.953707 1.571683 1.541087 2.522262 0.000000 8.481042 2.415513 2.515330 7.292594 1.556840 2.397522 4.350247 2.595217 3.802235 3.934992 0.000000 5.100418 3.157845 4.763455 5.156056 3.772988 3.243076 1.575142 3.126802 2.540441 2.581766 4.655660 0.000000 8.392047 1.420050 1.239983 7.110894 2.417094 2.381581 4.242265 3.170808 3.674210 4.301288 1.542208 4.090523 0.000000 2.898649 4.664534 6.701205 3.648165 4.431347 3.910072 1.511531 3.886587 2.535666 2.497800 5.813046 2.461967 5.734759 0.000000 4.330747 3.454047 5.772334 2.420068 3.760421 2.500541 2.551711 4.298041 1.378054 3.680159 4.884680 3.541737 4.722200 2.890548 0.000000 9.580991 3.730000 3.014192 8.688461 2.657801 3.839177 5.357210 3.070054 5.119506 4.599970 1.537053 5.526586 2.566219 6.803352 6.299720 0.000000 1.954846 5.233339 7.450961 2.418806 5.172973 4.378647 2.526684 4.949346 2.876710 3.634429 6.558233 3.483413 6.451262 1.359166 2.540945 7.713308 0.000000 2.940205 4.795389 7.115183 1.268238 4.990685 3.895280 2.985765 5.215271 2.509812 4.200687 6.252975 3.972928 6.095909 2.496530 1.504462 7.591187 1.488611 0.000000 5.475973 3.812107 5.976029 2.815542 4.347369 2.988273 3.975676 5.283500 2.562860 4.963165 5.168812 4.827910 4.988573 4.405196 1.519802 6.682757 3.897420 2.546278 0.000000 7.130555 3.359590 4.556992 6.110844 1.105850 2.185829 3.580580 2.180234 3.037287 2.899853 2.216686 4.598380 3.369291 4.737435 3.942853 3.128041 5.339201 5.098349 4.404574 0.000000 6.765279 2.104423 3.948077 4.887607 2.186878 1.103891 3.511449 3.506622 2.155551 3.894425 2.717488 4.253401 2.818417 4.658569 2.586825 4.236619 4.865943 4.074080 2.479728 2.419759 0.000000 7.117929 2.937732 3.578345 6.925121 2.189987 2.931421 2.857422 1.106828 3.379585 2.177753 2.711733 2.790868 2.835839 4.222801 4.757510 3.011739 5.371838 5.683240 5.749890 3.088811 3.951820 0.000000 7.391795 4.112027 4.768559 7.315191 2.178488 3.516907 3.537498 1.105767 3.983625 2.174208 2.974322 4.108412 3.871263 4.669362 5.247714 2.952556 5.757868 6.106866 6.191507 2.440508 4.320830 1.771474 0.000000 5.064572 4.437924 6.078287 5.245414 2.825032 3.290037 2.192841 2.183973 2.799463 1.108150 4.334915 3.530990 4.957013 2.699204 3.688367 5.024129 3.576473 4.090038 4.893741 2.730984 4.009495 3.095543 2.505003 0.000000 5.350983 4.614776 5.945302 6.107802 3.513191 3.985866 2.193348 2.182418 3.474657 1.106946 4.750473 2.771399 5.050952 2.711943 4.580975 5.172511 4.003787 4.870892 5.952188 3.880985 4.971856 2.498091 2.503667 1.781858 0.000000 8.933587 2.883712 2.990105 7.407806 2.174529 2.717276 5.039964 3.516966 4.204229 4.724321 1.112423 5.490640 2.131070 6.439745 5.052633 2.165538 7.010178 6.494258 5.018738 2.421346 2.568019 3.783325 3.845173 4.943603 5.637989 0.000000 4.845040 3.480352 5.188837 4.752547 4.563943 3.704360 2.212194 4.144503 2.827696 3.540272 5.379663 1.103120 4.609650 2.682221 3.461252 6.380812 3.353514 3.713134 4.659813 5.370865 4.567214 3.818576 5.166891 4.368688 3.764050 6.108726 0.000000 5.237121 4.121758 5.442513 5.879714 4.446229 4.196685 2.210323 3.450380 3.495757 2.781029 5.333222 1.105707 4.862492 2.706815 4.486788 5.972344 3.897457 4.702324 5.852627 5.235167 5.248872 3.018657 4.243379 3.763811 2.511398 6.265195 1.793459 0.000000 6.138605 2.424001 3.714349 5.843212 3.360340 2.925036 2.227033 2.850119 2.766619 2.889646 3.914926 1.100246 3.162609 3.441866 3.920338 4.726171 4.420922 4.674574 4.988544 4.348982 3.954169 2.238450 3.846143 3.913222 3.196036 4.798952 1.776785 1.799045 0.000000 3.016516 5.440279 7.295701 4.552418 5.075370 4.781970 2.222844 4.225991 3.523628 2.760494 6.441506 2.800166 6.394275 1.097500 3.987370 7.252172 2.139515 3.496793 5.502516 5.394467 5.617920 4.473838 4.856548 3.010641 2.515605 7.172857 3.113974 2.587611 3.830059 0.000000 9.894342 4.561972 4.072220 9.038419 2.989575 4.358346 5.839321 3.422556 5.593664 4.882228 2.189261 6.237051 3.521940 7.200310 6.713127 1.104246 8.079198 7.966487 7.063577 3.072741 4.638962 3.646182 3.011153 5.089637 5.452290 2.494627 7.140530 6.645882 5.553424 7.627938 0.000000 10.493470 4.132004 2.785433 9.447219 3.579132 4.531493 6.227383 4.080105 5.899477 5.605804 2.174374 6.230838 2.769661 7.710518 7.031519 1.103561 8.593533 8.387133 7.273901 4.084608 4.815543 3.853872 4.024646 6.084671 6.165276 2.512573 7.002829 6.703751 5.318808 8.184957 1.792161 0.000000 9.397230 3.932435 3.221124 8.842902 2.919225 4.130756 5.127741 2.747353 5.203113 4.265097 2.198067 5.122264 2.881945 6.540028 6.496758 1.102960 7.591567 7.671188 7.099292 3.537695 4.763832 2.432960 2.528499 4.837516 4.625398 3.099670 6.054033 5.385976 4.329484 6.840166 1.790612 1.778357 0.000000 6.311551 3.270190 5.263007 3.712889 4.315154 2.849904 4.297276 5.365872 2.835146 5.302968 4.825818 4.856636 4.411137 4.977104 2.185927 6.362228 4.647294 3.386564 1.102978 4.552748 2.249416 5.669589 6.317788 5.414419 6.299662 4.622049 4.643616 5.944735 4.801577 6.057788 6.857490 6.809353 6.828924 0.000000 5.300639 4.779452 6.941732 2.295406 5.423333 4.052504 4.683122 6.275583 3.422702 5.797047 6.264544 5.483796 6.012594 4.818780 2.145633 7.780596 4.025957 2.544445 1.101579 5.455155 3.576377 6.725826 7.193260 5.686348 6.719781 6.101407 5.140917 6.471777 5.765731 5.896310 8.162858 8.359965 8.178346 1.793313 0.000000 5.988261 4.228422 6.257063 3.396946 4.256904 3.164175 4.448293 5.353264 3.022111 5.137190 5.073850 5.501279 5.194970 4.920514 2.187555 6.546054 4.454252 3.176519 1.106935 4.051702 2.418101 5.977223 6.125405 4.874902 6.186078 4.755364 5.504459 6.491665 5.611786 5.994151 6.766664 7.161859 7.076357 1.791617 1.774326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H17BrO3</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="-4.352595"
                                 y3="-0.5731"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.589305"
                                 y3="0.883926"
                                 z3="1.022455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.801513"
                                 y3="0.527674"
                                 z3="1.643363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.908004"
                                 y3="2.183625"
                                 z3="-0.221858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.605398"
                                 y3="-0.245081"
                                 z3="-1.11388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.815143"
                                 y3="0.811521"
                                 z3="-0.287946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.034412"
                                 y3="-0.909224"
                                 z3="0.285878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.210451"
                                 y3="-1.690507"
                                 z3="-0.734372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.349588"
                                 y3="0.527057"
                                 z3="-0.048765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.681289"
                                 y3="-1.881361"
                                 z3="-0.720557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.068547"
                                 y3="0.121285"
                                 z3="-0.728238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.38428"
                                 y3="-1.250996"
                                 z3="1.765392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.934283"
                                 y3="0.513491"
                                 z3="0.757209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.522508"
                                 y3="-1.163403"
                                 z3="0.210475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.575965"
                                 y3="1.537363"
                                 z3="-0.195955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.172411"
                                 y3="-0.919562"
                                 z3="-0.974517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.438815"
                                 y3="-0.175728"
                                 z3="0.031003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.051685"
                                 y3="1.252976"
                                 z3="-0.126791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.221265"
                                 y3="2.991934"
                                 z3="-0.457124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.415206"
                                 y3="-0.081098"
                                 z3="-2.19084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.935892"
                                 y3="1.805299"
                                 z3="-0.753135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.625684"
                                 y3="-1.952275"
                                 z3="0.257659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.661251"
                                 y3="-2.395642"
                                 z3="-1.457066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.268826"
                                 y3="-1.706757"
                                 z3="-1.734157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.433769"
                                 y3="-2.924085"
                                 z3="-0.443449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.339494"
                                 y3="1.058499"
                                 z3="-1.262749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.187792"
                                 y3="-0.629613"
                                 z3="2.474963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.172538"
                                 y3="-2.315024"
                                 z3="1.978931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.452461"
                                 y3="-1.051432"
                                 z3="1.937745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.839989"
                                 y3="-2.203818"
                                 z3="0.356247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.311689"
                                 y3="-1.09784"
                                 z3="-2.055339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.126301"
                                 y3="-0.558969"
                                 z3="-0.55272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.940109"
                                 y3="-1.882401"
                                 z3="-0.489234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.594928"
                                 y3="3.340802"
                                 z3="0.197613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.112919"
                                 y3="3.613149"
                                 z3="-0.276788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.080439"
                                 y3="3.159293"
                                 z3="-1.508918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C15H17BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.0626999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;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">0.7357989 0.1455893 0.1337116</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= 10878 NPrTT= 54720 LenC2= 10108 LenP2D= 33415.</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= 225 RedAO= T EigKep= 3.88D-04 NBF= 225</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225</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= 222 222 222 222 222 MxSgAt= 36 MxSgA2= 36.</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">-819.402377937996</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.225575142914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.176802795082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.569416461761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.343841318846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.601974053222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032557591461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.763220046231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161245993009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.786793754799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023573708568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.790808529428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004014774630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791758926661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000950397232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791886179430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000127252769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791893687656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007508226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791894644113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000956457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791894756653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791894762537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791894763883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791894764086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.791894764172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</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">-819.791894764</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.069296445160e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.810448538647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.730792117274e+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">Keep J ints in memory in canonical form, NReq=329173069.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      173569 IEndB=      173569 NGot=   939524096 MDV=   616122503</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   616122503 LenY=   616071437</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">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  25425 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523507 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="9">Keep J ints in memory in canonical form, NReq=329010311.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 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= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 5.05D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.11D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 5.13D-01 9.65D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 3.91D-04 1.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 4.23D-08 1.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.87D-12 3.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.52D-15 2.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 517 with 111 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 187.54 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">268.776 -18.430 170.394 6.506 -6.172 123.442</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">466.906 -92.810 342.624 37.930 -23.400 222.259</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">PT3430.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T03:19:48.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.81561 -18.77352 -18.76173 -10.03694 -10.00177 -9.98668 -9.97363 -9.95879 -9.94825 -9.94688 -9.94543 -9.94496 -9.94443 -9.92883 -9.92480 -9.90913 -9.90863 -9.90074 -1.01432 -0.95702 -0.95068 -0.82027 -0.78281 -0.76532 -0.74595 -0.71931 -0.68660 -0.68198 -0.64408 -0.62902 -0.61774 -0.58552 -0.55934 -0.54574 -0.52513 -0.50291 -0.48684 -0.46560 -0.45463 -0.44523 -0.42184 -0.41558 -0.41354 -0.40629 -0.39523 -0.39142 -0.38495 -0.38019 -0.37553 -0.37404 -0.36690 -0.36296 -0.35808 -0.35266 -0.34187 -0.33675 -0.33406 -0.32882 -0.31716 -0.31382 -0.30373 -0.29985 -0.29203 -0.26383 -0.25235 -0.24789 -0.23510 -0.23204 -0.21477</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.11935 -0.06595 -0.05882 -0.05005 0.02515 0.04497 0.04572 0.05139 0.05349 0.06101 0.07072 0.07419 0.08620 0.08762 0.09336 0.10592 0.11361 0.11933 0.12181 0.12563 0.12767 0.12878 0.14024 0.14240 0.14906 0.15238 0.15719 0.16427 0.16797 0.17555 0.17829 0.18383 0.18641 0.19342 0.19748 0.20311 0.21327 0.21673 0.22541 0.23623 0.23848 0.24339 0.25316 0.25851 0.26405 0.28180 0.28366 0.29612 0.30022 0.30691 0.31307 0.32803 0.33605 0.34063 0.35155 0.35506 0.36588 0.37046 0.37936 0.38120 0.38591 0.38757 0.39644 0.40980 0.41585 0.42226 0.42280 0.43444 0.44299 0.44551 0.44980 0.45697 0.46143 0.46703 0.48218 0.48856 0.49590 0.50835 0.51578 0.53202 0.53854 0.54998 0.55349 0.56427 0.58976 0.59857 0.62641 0.64137 0.67567 0.70407 0.71517 0.74065 0.76596 0.77089 0.78665 0.80325 0.81509 0.81986 0.85263 0.86052 0.87790 0.88094 0.90165 0.90818 0.92244 0.93646 0.96363 0.96725 0.97985 0.99924 1.00353 1.02223 1.03736 1.05705 1.06166 1.08725 1.10575 1.11523 1.12247 1.13007 1.15144 1.16376 1.17799 1.18864 1.19898 1.22755 1.26169 1.27265 1.30512 1.34036 1.38245 1.43872 1.46262 1.52691 1.66705 1.71453 1.79377 7.71287 22.32281 22.42466 22.49283 22.52573 22.56545 22.58231 22.59082 22.61210 22.62762 22.63324 22.65448 22.66736 22.68973 22.73452 22.79008 41.50665 41.54968 41.55799</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="36">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">Br O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.044125 -0.212626 -0.188310 -0.196677 -0.151449 -0.365538 0.106441 -0.470841 0.528893 -0.481986 -0.214904 -0.727917 0.164738 -0.142081 -0.023299 -0.736688 -0.467610 0.185312 -0.831364 0.259900 0.273041 0.225063 0.238671 0.231122 0.219728 0.263765 0.245771 0.215330 0.271459 0.263802 0.218231 0.250281 0.236274 0.246398 0.291079 0.231867</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 O 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">0.044125 -0.212626 -0.188310 -0.196677 0.108452 -0.092498 0.106441 -0.007108 0.528893 -0.031136 0.048861 0.004642 0.164738 0.121722 -0.023299 -0.031902 -0.467610 0.185312 -0.062020</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.33854071e+00 -1.40125987e+00 -1.57104153e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68775781e+02 -1.84296173e+01 1.70394029e+02 6.50598775e+00 -6.17215390e+00 1.23442306e+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"
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.163</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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               </property>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.3408</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.4257 -19.6725 -4.1155</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0558 11.9821 5.0738 4.4257 -19.6725 -4.1155</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-162.6639 -27.8389 -9.4958 -27.8527 -51.7309 -75.1224 -69.6555 -9.8485 -0.2820 -12.7287</array>
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               </property>
               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-819.7918948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.0E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.016E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2859722</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3042824</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H17Br1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4357577 -1.3731891 1.5087556</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.68" size="3">-0.000167460 -0.000051018 -0.000042994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.69" size="3">-0.000044007 -0.000051911 0.000011410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.70" size="3">0.000001133 0.000021509 -0.000034720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">0.000028583 -0.000034898 0.000012001</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.757838"
                        y3="0.952997"
                        z3="-0.954687"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.99834"
                        y3="0.819049"
                        z3="-1.56174"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.841636"
                        y3="1.715399"
                        z3="0.279238"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.847282"
                        y3="-0.292362"
                        z3="1.114111"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.979308"
                        y3="0.740609"
                        z3="0.337793"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.712994"
                        y3="-1.092375"
                        z3="-0.360327"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.579222"
                        y3="-1.741329"
                        z3="0.647307"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.454619"
                        y3="0.349174"
                        z3="0.061007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.071762"
                        y3="-2.057974"
                        z3="0.599863"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.278236"
                        y3="0.216479"
                        z3="0.771765"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.252095"
                        y3="-1.311903"
                        z3="-1.850445"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.126467"
                        y3="0.681349"
                        z3="-0.690859"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.17511"
                        y3="-1.473752"
                        z3="-0.321688"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.463345"
                        y3="1.268533"
                        z3="0.251488"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.463224"
                        y3="-0.741138"
                        z3="0.975001"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.173045"
                        y3="-0.578002"
                        z3="-0.100128"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.909125"
                        y3="0.866496"
                        z3="0.144279"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.23496"
                        y3="2.730082"
                        z3="0.600076"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.63309"
                        y3="-0.207365"
                        z3="2.195685"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.011296"
                        y3="1.71243"
                        z3="0.860398"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.025016"
                        y3="-1.909741"
                        z3="-0.351679"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.080431"
                        y3="-2.446999"
                        z3="1.33545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.364155"
                        y3="-1.977292"
                        z3="1.615473"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.084324"
                        y3="-3.09994"
                        z3="0.260344"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.463941"
                        y3="1.140551"
                        z3="1.362603"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.867224"
                        y3="-0.700428"
                        z3="-2.532053"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.371381"
                        y3="-2.375753"
                        z3="-2.12718"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.797192"
                        y3="-1.014287"
                        z3="-1.995233"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.402426"
                        y3="-2.526851"
                        z3="-0.531011"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.606078"
                        y3="-0.96937"
                        z3="2.045917"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.387602"
                        y3="-0.278436"
                        z3="0.588635"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.317684"
                        y3="-1.690324"
                        z3="0.432428"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.444442"
                        y3="3.1831"
                        z3="-0.021548"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.173857"
                        y3="3.284126"
                        z3="0.442013"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.959056"
                        y3="2.860931"
                        z3="1.664059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.0626999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H17BrO3/c1-7-9-4-5-15(3)6-10(16)12(17)8(2)11(15)13(9)19-14(7)18/h6-7,9,13H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,19,12,8,10,14,11,15,5,17,9,18,6,13,7,1,4,3,2/CRV:6.3,8.3,10.3,11.3,12.3,14.3,17.1,18.1/rA:36BrOO1O1CCCCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;s5;s6s7;s7s8;s5;s7;s2s3s11;s7;s9;s11;s1s14;s4s15s17;s15;s5;s6;s8;s8;s10;s10;s11;s12;s12;s12;s14;s16;s16;s16;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
