<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221032</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.1469"
                        y3="-3.0697"
                        z3="-0.48571"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.94526"
                        y3="-2.64769"
                        z3="1.62825"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.46027"
                        y3="2.22994"
                        z3="-1.85766"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.02404"
                        y3="2.34187"
                        z3="-1.23356"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.7687"
                        y3="-1.10644"
                        z3="1.11167"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.32667"
                        y3="0.59682"
                        z3="-0.45579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22414"
                        y3="0.62007"
                        z3="-0.16655"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02866"
                        y3="1.25537"
                        z3="-0.6561"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.47609"
                        y3="1.12575"
                        z3="-1.09465"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53084"
                        y3="-0.7114"
                        z3="-0.49234"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13166"
                        y3="1.39697"
                        z3="0.57291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.49203"
                        y3="-0.53357"
                        z3="0.37647"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72657"
                        y3="-1.27556"
                        z3="-0.05553"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.32715"
                        y3="0.84412"
                        z3="1.02556"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.74756"
                        y3="0.50394"
                        z3="-0.96313"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.62055"
                        y3="-0.49376"
                        z3="0.70828"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.73751"
                        y3="-1.12202"
                        z3="0.51002"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.87226"
                        y3="-0.61449"
                        z3="-0.16606"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.83404"
                        y3="-1.30107"
                        z3="-1.09828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8946"
                        y3="2.44273"
                        z3="0.79085"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.62894"
                        y3="-0.93004"
                        z3="0.9216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.02476"
                        y3="1.44178"
                        z3="1.60637"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.59673"
                        y3="0.9359"
                        z3="-1.49325"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.84272"
                        y3="-1.10599"
                        z3="-0.04966"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.51828"
                        y3="2.68504"
                        z3="-1.89429"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.35633"
                        y3="-0.49887"
                        z3="1.63668"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C13H8Br2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.94529999999986</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/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,18,14,15,10,12,7,17,6,13,9,16,8,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s7;s7;s6;s1s10;s11;s9;s5s13s14;s2s12;s15s17;s10;s11;s12;s14;s15;s18;s3;s5;/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-16772.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=000221032.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221032</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 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 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="26">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 14 14 15 15 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">13 17 9 25 8 16 26 8 9 12 8 10 11 15 13 19 14 20 17 21 16 16 22 18 23 18 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8923 1.903 1.3423 1.0468 1.2316 1.3625 0.995 1.4692 1.4174 1.4134 1.4875 1.4046 1.405 1.4215 1.3924 1.0956 1.3927 1.0942 1.384 1.0951 1.412 1.4059 1.0868 1.379 1.0903 1.415 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 16 8 8 9 8 8 10 4 4 6 3 3 6 7 7 13 7 7 14 6 6 17 1 1 10 11 11 16 9 9 18 5 5 13 2 2 12 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">25 26 9 12 12 10 11 11 6 7 7 6 15 15 13 19 19 14 20 20 17 21 21 10 16 16 16 22 22 18 23 23 13 14 14 12 18 18 17 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">112.8387 112.2904 119.1898 122.8274 117.9669 120.8238 118.7537 120.3441 119.8128 119.6734 120.5138 123.6168 115.0237 121.3595 119.9205 119.9723 120.1042 120.3984 119.5618 120.0398 120.143 119.3689 120.4843 120.2375 120.484 119.2784 118.9153 120.4223 120.6598 119.2839 118.5783 122.136 116.4045 122.4765 121.119 119.7257 118.7355 121.5387 119.6385 120.402 119.9584</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">25 25 26 26 9 9 12 12 8 8 12 12 8 8 9 9 10 10 11 11 8 8 11 11 8 8 10 10 3 3 6 6 7 7 19 19 7 7 20 20 6 6 21 21 1 1 10 10 11 11 22 22 9 9 23 23 2 2 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 9 16 16 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">6 15 13 14 4 7 4 7 3 15 3 15 17 21 17 21 4 6 4 6 13 19 13 19 14 20 14 20 18 23 18 23 1 16 1 16 16 22 16 22 2 18 2 18 5 14 5 14 5 13 5 13 17 24 17 24 15 24 15 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">2.7223 -177.272 -179.4503 0.4828 -8.9123 171.0915 169.6071 -10.3891 1.7902 -178.2158 -176.8011 3.1928 179.0627 -1.6406 -2.4008 176.8959 128.5021 -51.5017 -48.289 131.7073 -178.19 1.1752 -1.4499 177.9153 178.7451 -1.1539 1.9382 -177.9607 178.0837 -1.4305 -1.9107 178.5751 -179.8529 0.2649 0.7827 -179.0995 -1.2106 179.3659 178.6879 -0.7356 -179.7568 0.372 0.9545 -178.9167 0.5022 -179.4319 -179.6159 0.45 -179.9074 0.0227 -0.4853 179.4447 -0.2043 -179.8337 179.2919 -0.3374 -178.8974 0.7336 0.975 -179.3939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7503 NPrTT= 38047 LenC2= 6857 LenP2D= 22954.</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= 198 RedAO= T EigKep= 5.15D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 9 out of a maximum of 138</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="72">0.00770 0.01548 0.01698 0.01764 0.01879 0.01970 0.01991 0.02016 0.02037 0.02043 0.02055 0.02078 0.02093 0.02102 0.02110 0.02111 0.02124 0.02133 0.02182 0.02205 0.02225 0.03586 0.09168 0.15031 0.15702 0.15988 0.15996 0.16006 0.16047 0.16110 0.18095 0.18431 0.20471 0.22209 0.22461 0.22822 0.23323 0.23637 0.24216 0.24779 0.24956 0.25005 0.25012 0.25083 0.27441 0.30115 0.32701 0.34015 0.34210 0.34323 0.34346 0.34805 0.35205 0.35550 0.39233 0.39865 0.40372 0.41059 0.41788 0.42799 0.43514 0.44504 0.45282 0.45679 0.47183 0.47278 0.48534 0.49342 0.51734 0.60264 0.76398 0.83084</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.01629890D-06.</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">0.00223433 0.00000252 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000160 0.00000113 0.00000113</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="128">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="128">3.67821 3.70845 2.59043 1.96107 2.45529 2.62617 1.87116 2.78995 2.73238 2.70108 2.81487 2.68890 2.68521 2.68325 2.65430 2.06565 2.65060 2.06693 2.64161 2.06434 2.68261 2.68423 2.07312 2.65074 2.06566 2.68306 2.06707 1.86247 1.94619 2.06422 2.15146 2.06676 2.14791 2.05797 2.07424 2.07620 2.05132 2.15553 2.13036 2.05855 2.09427 2.10142 2.10441 2.07601 2.10694 2.06988 2.10635 2.09725 2.09176 2.09342 2.09048 2.08859 2.10405 2.10044 2.09632 2.08640 2.10179 2.06481 2.11631 2.05997 2.14453 2.07865 2.08716 2.07862 2.11735 2.08610 2.09758 2.09930 0.08865 -3.05036 -3.12253 0.00940 -0.20222 2.92109 2.89717 -0.26271 0.04698 -3.09724 -3.05449 0.08448 3.12496 -0.05859 -0.05890 3.04074 2.52262 -0.60093 -0.53391 2.62573 -3.07817 0.00719 -0.02239 3.06297 3.09856 -0.04026 0.03835 -3.10048 3.08604 -0.03093 -0.05303 3.11319 3.12401 -0.00611 0.03775 -3.09237 -0.02572 3.12250 3.11304 -0.02192 3.13189 0.00152 0.03230 -3.09807 0.02123 -3.11106 -3.13182 0.01907 -3.13503 -0.00321 -0.00003 3.13179 -0.00526 -3.12514 3.11096 -0.00891 -3.09877 0.02109 0.03166 -3.13167</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="128">0.00014 0.00007 0.00046 -0.00011 0.00093 0.00028 -0.00009 -0.00009 0.00023 -0.00010 0.00022 0.00001 0.00013 -0.00011 -0.00005 0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00010 -0.00003 0.00007 0.00004 0.00002 0.00004 -0.00011 -0.00035 0.00019 0.00016 -0.00007 0.00009 -0.00003 -0.00032 0.00013 0.00019 -0.00013 0.00024 -0.00011 -0.00002 0.00004 -0.00002 -0.00006 0.00009 -0.00004 -0.00016 0.00003 0.00013 -0.00005 -0.00007 0.00012 0.00009 0.00000 -0.00009 0.00003 0.00000 -0.00003 0.00006 0.00005 -0.00010 0.00000 -0.00008 0.00008 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 -0.00004 0.00011 -0.00004 0.00011 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00006 0.00010 -0.00005 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="128">0.00054 0.00029 0.00101 -0.00158 0.00043 0.00066 0.00011 -0.00016 -0.00002 -0.00027 0.00039 0.00009 -0.00029 -0.00062 -0.00021 -0.00003 0.00010 -0.00006 0.00005 -0.00009 -0.00033 -0.00020 0.00010 0.00019 0.00005 -0.00042 -0.00005 0.00023 -0.00079 -0.00015 0.00014 0.00001 -0.00081 0.00054 0.00019 -0.00028 -0.00007 0.00038 -0.00012 -0.00011 0.00023 -0.00035 0.00035 0.00002 -0.00017 0.00068 -0.00051 -0.00035 0.00004 0.00031 -0.00025 -0.00017 0.00042 0.00016 -0.00014 -0.00002 -0.00001 0.00033 -0.00032 0.00022 0.00003 -0.00025 -0.00026 -0.00020 0.00046 -0.00030 -0.00001 0.00031 0.00059 0.00089 -0.00065 -0.00053 -0.00049 0.00244 -0.00045 0.00249 -0.00022 -0.00052 -0.00026 -0.00056 0.00017 0.00040 0.00021 0.00044 0.00028 -0.00262 0.00127 -0.00163 0.00144 0.00165 0.00046 0.00067 -0.00119 -0.00099 -0.00019 0.00000 0.00025 0.00017 0.00054 0.00046 -0.00056 -0.00045 -0.00077 -0.00067 -0.00011 -0.00033 -0.00030 -0.00052 0.00030 0.00020 0.00007 -0.00002 0.00037 0.00025 0.00026 0.00015 0.00001 0.00014 0.00023 0.00035 -0.00013 -0.00003 -0.00004 0.00007 -0.00034 -0.00044 -0.00024 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="128">0.00037 0.00025 0.00001 0.00108 0.00097 0.00005 -0.00022 0.00003 0.00087 0.00010 -0.00002 0.00009 0.00053 0.00017 0.00005 0.00005 -0.00006 0.00002 0.00002 -0.00002 0.00011 0.00019 0.00019 -0.00010 0.00012 0.00024 0.00007 -0.00028 -0.00009 -0.00026 -0.00001 0.00028 0.00056 -0.00027 -0.00028 -0.00043 -0.00010 0.00055 0.00006 0.00045 -0.00051 0.00017 0.00004 -0.00024 0.00001 -0.00023 0.00022 -0.00014 0.00002 0.00011 -0.00001 -0.00013 0.00013 0.00022 0.00013 -0.00034 0.00023 -0.00017 -0.00006 0.00012 0.00015 -0.00026 0.00008 -0.00010 0.00002 0.00011 -0.00002 -0.00009 -0.00094 -0.00102 0.00040 0.00067 0.00022 0.00079 0.00033 0.00090 0.00027 0.00035 0.00017 0.00025 -0.00021 -0.00036 -0.00011 -0.00026 0.00201 0.00144 0.00194 0.00137 -0.00014 -0.00072 -0.00007 -0.00065 0.00024 0.00023 0.00013 0.00013 -0.00013 -0.00014 -0.00021 -0.00022 -0.00016 -0.00005 0.00040 0.00052 -0.00008 -0.00007 -0.00008 -0.00007 -0.00032 -0.00010 -0.00017 0.00005 0.00047 0.00022 0.00036 0.00010 -0.00031 -0.00004 -0.00032 -0.00004 0.00003 0.00005 0.00004 0.00006 0.00036 0.00034 0.00014 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="128">0.00092 0.00054 0.00102 -0.00050 0.00140 0.00071 -0.00010 -0.00012 0.00085 -0.00017 0.00036 0.00018 0.00024 -0.00045 -0.00016 0.00002 0.00005 -0.00004 0.00008 -0.00011 -0.00023 0.00000 0.00028 0.00008 0.00017 -0.00017 0.00002 -0.00005 -0.00088 -0.00041 0.00013 0.00029 -0.00025 0.00027 -0.00008 -0.00071 -0.00017 0.00093 -0.00007 0.00035 -0.00028 -0.00018 0.00039 -0.00022 -0.00016 0.00045 -0.00029 -0.00049 0.00006 0.00043 -0.00026 -0.00029 0.00055 0.00038 -0.00002 -0.00036 0.00022 0.00016 -0.00038 0.00034 0.00017 -0.00051 -0.00018 -0.00030 0.00047 -0.00019 -0.00003 0.00022 -0.00035 -0.00013 -0.00025 0.00014 -0.00027 0.00324 -0.00012 0.00339 0.00005 -0.00017 -0.00009 -0.00031 -0.00003 0.00004 0.00010 0.00018 0.00229 -0.00117 0.00321 -0.00025 0.00130 0.00093 0.00039 0.00002 -0.00095 -0.00076 -0.00006 0.00013 0.00012 0.00002 0.00033 0.00024 -0.00072 -0.00050 -0.00037 -0.00015 -0.00019 -0.00040 -0.00038 -0.00059 -0.00002 0.00010 -0.00009 0.00003 0.00084 0.00047 0.00062 0.00025 -0.00030 0.00010 -0.00008 0.00031 -0.00010 0.00002 0.00000 0.00012 0.00002 -0.00010 -0.00010 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="128">3.67913 3.70899 2.59145 1.96057 2.45669 2.62688 1.87106 2.78982 2.73323 2.70091 2.81523 2.68908 2.68545 2.68279 2.65414 2.06567 2.65065 2.06689 2.64168 2.06423 2.68238 2.68422 2.07341 2.65083 2.06584 2.68288 2.06709 1.86242 1.94530 2.06381 2.15159 2.06704 2.14766 2.05824 2.07416 2.07549 2.05115 2.15646 2.13029 2.05890 2.09399 2.10123 2.10480 2.07579 2.10679 2.07033 2.10606 2.09676 2.09182 2.09385 2.09022 2.08830 2.10461 2.10082 2.09631 2.08604 2.10202 2.06497 2.11593 2.06030 2.14470 2.07814 2.08699 2.07832 2.11782 2.08591 2.09755 2.09952 0.08830 -3.05050 -3.12277 0.00953 -0.20249 2.92432 2.89704 -0.25932 0.04704 -3.09741 -3.05457 0.08416 3.12493 -0.05855 -0.05880 3.04092 2.52491 -0.60210 -0.53070 2.62547 -3.07686 0.00812 -0.02200 3.06299 3.09762 -0.04102 0.03829 -3.10035 3.08616 -0.03090 -0.05270 3.11343 3.12330 -0.00661 0.03738 -3.09252 -0.02591 3.12210 3.11266 -0.02251 3.13187 0.00162 0.03220 -3.09804 0.02207 -3.11059 -3.13119 0.01932 -3.13533 -0.00311 -0.00011 3.13210 -0.00536 -3.12512 3.11097 -0.00879 -3.09874 0.02099 0.03156 -3.13190</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">0.000931 0.000125 0.006293 0.002234</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.803914e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 5 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 14 14 15 15 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">13 17 9 25 8 16 26 8 9 12 8 10 11 15 13 19 14 20 17 21 16 16 22 18 23 18 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9464 1.9624 1.3708 1.0378 1.2993 1.3897 0.9902 1.4764 1.4459 1.4293 1.4896 1.4229 1.421 1.4199 1.4046 1.0931 1.4026 1.0938 1.3979 1.0924 1.4196 1.4204 1.0971 1.4027 1.0931 1.4198 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0009|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">9 16 8 8 9 8 8 10 4 4 6 3 3 6 7 7 13 7 7 14 6 6 17 1 1 10 11 11 16 9 9 18 5 5 13 2 2 12 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">25 26 9 12 12 10 11 11 6 7 7 6 15 15 13 19 19 14 20 20 17 21 21 10 16 16 16 22 22 18 23 23 13 14 14 12 18 18 17 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">106.7119 111.5082 118.2713 123.2695 118.4165 123.0661 117.9132 118.8454 118.9574 117.5322 123.5026 122.0606 117.9463 119.993 120.4023 120.574 118.9468 120.7191 118.5957 120.6851 120.1633 119.849 119.944 119.7758 119.6676 120.5533 120.3465 120.1104 119.542 120.424 118.305 121.2556 118.0274 122.8724 119.0979 119.5857 119.0962 121.315 119.5248 120.1824 120.281</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">25 25 26 26 9 9 12 12 8 8 12 12 8 8 9 9 10 10 11 11 8 8 11 11 8 8 10 10 3 3 6 6 7 7 19 19 7 7 20 20 6 6 21 21 1 1 10 10 11 11 22 22 9 9 23 23 2 2 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 9 16 16 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">6 15 13 14 4 7 4 7 3 15 3 15 17 21 17 21 4 6 4 6 13 19 13 19 14 20 14 20 18 23 18 23 1 16 1 16 16 22 16 22 2 18 2 18 5 14 5 14 5 13 5 13 17 24 17 24 15 24 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">5.0792 -174.773 -178.9075 0.5383 -11.5863 167.366 165.9954 -15.0524 2.692 -177.4588 -175.0091 4.8401 179.047 -3.3569 -3.3746 174.2215 144.5355 -34.4306 -30.5907 150.4431 -176.3659 0.4121 -1.2828 175.4952 177.5346 -2.3067 2.1971 -177.6442 176.8169 -1.772 -3.0385 178.3727 178.9927 -0.35 2.1627 -177.18 -1.4739 178.9061 178.3641 -1.2559 179.4443 0.0873 1.8505 -177.5064 1.2167 -178.2507 -179.4399 1.0927 -179.624 -0.1839 -0.0018 179.4383 -0.3015 -179.0573 178.2451 -0.5107 -177.5462 1.2083 1.8138</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.1469"
                                 y3="-3.069697"
                                 z3="-0.485706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.94526"
                                 y3="-2.647687"
                                 z3="1.628247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.460268"
                                 y3="2.229939"
                                 z3="-1.857662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.02404"
                                 y3="2.341872"
                                 z3="-1.233559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.768701"
                                 y3="-1.106444"
                                 z3="1.111675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.32667"
                                 y3="0.596818"
                                 z3="-0.455788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.224138"
                                 y3="0.620067"
                                 z3="-0.166554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.028659"
                                 y3="1.255374"
                                 z3="-0.656095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.476087"
                                 y3="1.12575"
                                 z3="-1.094654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.530836"
                                 y3="-0.711401"
                                 z3="-0.492342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.13166"
                                 y3="1.396968"
                                 z3="0.572906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.492034"
                                 y3="-0.533569"
                                 z3="0.37647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.726571"
                                 y3="-1.275558"
                                 z3="-0.055529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.327149"
                                 y3="0.844121"
                                 z3="1.025563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.747564"
                                 y3="0.503936"
                                 z3="-0.963126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.620551"
                                 y3="-0.493762"
                                 z3="0.70828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.737511"
                                 y3="-1.122018"
                                 z3="0.510022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.872262"
                                 y3="-0.614491"
                                 z3="-0.166064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.834044"
                                 y3="-1.301075"
                                 z3="-1.098278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.894598"
                                 y3="2.442729"
                                 z3="0.790846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.628938"
                                 y3="-0.930038"
                                 z3="0.921596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.024761"
                                 y3="1.441782"
                                 z3="1.606374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.596729"
                                 y3="0.935902"
                                 z3="-1.493251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.842718"
                                 y3="-1.105991"
                                 z3="-0.049659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.518276"
                                 y3="2.685043"
                                 z3="-1.894291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.356329"
                                 y3="-0.498873"
                                 z3="1.636677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.94529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,18,14,15,10,12,7,17,6,13,9,16,8,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s7;s7;s6;s1s10;s11;s9;s5s13s14;s2s12;s15s17;s10;s11;s12;s14;s15;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.462299 0.000000 7.836373 6.014816 0.000000 6.292584 6.473204 2.563946 0.000000 3.006032 7.883367 8.497435 6.316867 0.000000 5.784207 4.182087 2.432566 2.339777 6.520091 0.000000 4.172916 5.593157 4.361924 2.354431 4.144712 2.567259 0.000000 5.368375 5.381326 2.882059 1.231552 5.631861 1.469235 1.487537 0.000000 7.042058 4.676873 1.342261 2.783681 7.895412 1.417420 3.848214 2.489787 0.000000 2.858893 5.318039 5.142421 3.484582 3.634928 3.142947 1.404638 2.515362 4.448970 0.000000 4.701326 6.576328 5.261873 2.932272 3.675776 3.695740 1.404981 2.489472 4.907713 2.437409 0.000000 5.356772 2.854524 3.683178 3.627511 6.329733 1.413426 3.000557 2.531398 2.426089 3.150270 4.110562 0.000000 1.892264 6.073509 6.514560 4.666608 2.358232 4.482718 2.421369 3.789141 5.823548 1.392430 2.809136 4.305090 0.000000 4.199333 7.204101 6.612690 4.272870 2.426972 4.890152 2.427756 3.776050 6.184835 2.819650 1.392743 5.054095 2.454077 0.000000 7.780258 4.158321 2.331611 4.204300 8.912064 2.475227 5.036451 3.806466 1.421480 5.436928 6.141838 2.821055 6.775305 7.356777 0.000000 2.878435 6.971055 7.139956 4.974580 1.362481 5.198020 2.783657 4.270565 6.560670 2.419870 2.410391 5.123496 1.412023 1.405946 7.620900 0.000000 6.277836 1.902959 4.113199 4.760753 7.530302 2.424388 4.380329 3.788100 2.774128 4.403649 5.482524 1.383951 5.495418 6.396217 2.415388 6.392102 0.000000 7.443040 2.865793 3.598057 5.006076 8.748764 2.833946 5.243799 4.302303 2.416614 5.413808 6.374882 2.442617 6.632784 7.441710 1.379035 7.544621 1.415039 0.000000 2.975327 4.850819 4.888478 3.734363 4.517001 2.946774 2.170500 2.734084 4.104444 1.095624 3.428717 2.859123 2.160934 3.915117 4.926202 3.417605 3.921058 4.846621 0.000000 5.795230 7.073740 5.101444 2.758147 4.578212 3.916382 2.165232 2.683723 4.938869 3.424534 1.094218 4.527619 3.903100 2.159361 6.218467 3.407156 5.851728 6.596889 4.325463 0.000000 4.562411 2.969010 4.589499 3.971960 5.403865 2.171476 2.649677 2.761425 3.421036 2.590685 3.627319 1.095119 3.511922 4.336943 3.915902 4.277148 2.156926 3.435364 2.521483 4.214367 0.000000 5.049840 8.081177 7.394345 4.988101 2.700302 5.796921 3.414964 4.645829 7.046734 3.906465 2.157289 5.987462 3.439645 1.086831 8.239595 2.171702 7.314601 8.350615 5.001908 2.490898 5.267956 0.000000 8.776318 5.031223 2.524241 4.836910 9.933182 3.447404 5.978492 4.655121 2.166113 6.423588 7.053567 3.910797 7.783850 8.315088 1.090279 8.626376 3.421232 2.165640 5.886711 7.044498 5.005655 9.175711 0.000000 8.238949 2.965222 4.480332 6.080684 9.681326 3.927734 6.308699 5.396200 3.416669 6.401083 7.436016 3.425834 7.571190 8.467926 2.150732 8.519168 2.178393 1.094033 5.776096 7.661024 4.327844 9.373675 2.512727 0.000000 7.540889 6.548478 1.046810 1.712621 7.933302 2.542968 3.843180 2.407497 1.997052 4.774765 4.590014 3.939100 6.089838 5.949175 3.254846 6.579188 4.664865 4.406239 4.696401 4.349297 4.667864 6.672751 3.563313 5.369033 0.000000 3.999403 8.575188 8.986435 6.688901 0.995026 7.088119 4.645285 6.110015 8.452592 4.383182 3.888999 6.963433 3.222178 2.508917 9.520791 1.968470 8.195603 9.403730 5.345519 4.620826 6.043233 2.353749 10.531780 10.355331 8.358544 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3134408 0.1501388 0.1134962</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                                 z3="0.820194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.771362"
                                 y3="0.52528"
                                 z3="-1.078632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.73929"
                                 y3="-0.463932"
                                 z3="0.669463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.875695"
                                 y3="-1.221925"
                                 z3="0.367551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.958453"
                                 y3="-0.667583"
                                 z3="-0.364712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.722471"
                                 y3="-1.436478"
                                 z3="-0.652925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.034946"
                                 y3="2.527086"
                                 z3="0.544302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.806292"
                                 y3="-1.045287"
                                 z3="0.966075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.261509"
                                 y3="1.581445"
                                 z3="1.218576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.592739"
                                 y3="0.991875"
                                 z3="-1.628631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.93737"
                                 y3="-1.155583"
                                 z3="-0.356113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.443261"
                                 y3="2.728099"
                                 z3="-1.550204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.597433"
                                 y3="-0.370418"
                                 z3="1.347191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.94529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,18,14,15,10,12,7,17,6,13,9,16,8,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s7;s7;s6;s1s10;s11;s9;s5s13s14;s2s12;s15s17;s10;s11;s12;s14;s15;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.447301 0.000000 7.978961 6.150603 0.000000 6.502370 6.607358 2.513508 0.000000 3.071495 8.336057 8.560996 6.386462 0.000000 5.852027 4.263150 2.464540 2.392756 6.693395 0.000000 4.250007 5.765967 4.351647 2.386667 4.235175 2.612709 0.000000 5.465703 5.470005 2.876752 1.299285 5.722881 1.476375 1.489565 0.000000 7.160250 4.783108 1.370796 2.804168 8.060885 1.445913 3.892574 2.508495 0.000000 2.911504 5.337082 5.216226 3.633756 3.701430 3.163445 1.422905 2.560527 4.514347 0.000000 4.765653 6.976543 5.205659 2.829374 3.737247 3.821062 1.420953 2.493917 4.990195 2.448402 0.000000 5.375344 2.917875 3.739478 3.702239 6.614078 1.429348 3.099520 2.556951 2.469961 3.137712 4.371748 0.000000 1.946426 6.226907 6.578318 4.778495 2.408420 4.549422 2.453652 3.837436 5.915623 1.404595 2.819591 4.395048 0.000000 4.247959 7.670094 6.571192 4.202768 2.468149 5.026706 2.454131 3.793938 6.285150 2.824621 1.402639 5.340883 2.448263 0.000000 7.857265 4.243676 2.391564 4.222871 9.109567 2.481824 5.080926 3.814308 1.419913 5.469895 6.266196 2.837989 6.857117 7.505156 0.000000 2.922166 7.349330 7.176831 5.023551 1.389709 5.336292 2.846322 4.333619 6.690451 2.452604 2.449124 5.363169 1.419574 1.420432 7.774592 0.000000 6.294488 1.962429 4.190352 4.836296 7.860171 2.450512 4.489287 3.823752 2.821464 4.405403 5.767834 1.397878 5.604504 6.722241 2.438522 6.665113 0.000000 7.484177 2.928619 3.679938 5.060290 9.027569 2.854108 5.326208 4.329357 2.449686 5.431249 6.595970 2.456222 6.731411 7.697294 1.402714 7.769571 1.419813 0.000000 2.991819 4.632301 5.041192 3.974889 4.564451 2.923903 2.191300 2.808487 4.174864 1.093096 3.445234 2.673168 2.157305 3.916568 4.921814 3.434495 3.746225 4.752401 0.000000 5.858721 7.536281 4.989041 2.531000 4.636820 4.051169 2.168688 2.666028 5.009982 3.433568 1.093773 4.822915 3.912988 2.174757 6.352509 3.444800 6.180674 6.852230 4.343476 0.000000 4.574237 3.009869 4.637827 4.061664 5.762877 2.188758 2.791190 2.798427 3.463254 2.573782 3.968204 1.092400 3.634118 4.718153 3.929268 4.592197 2.161448 3.442350 2.260820 4.583926 0.000000 5.103075 8.656186 7.329638 4.870698 2.723959 5.959787 3.447795 4.664743 7.159887 3.921667 2.171363 6.332341 3.442187 1.097050 8.421382 2.181240 7.715103 8.667912 5.013498 2.511268 5.713675 0.000000 8.872295 5.107890 2.592793 4.852597 10.113089 3.461928 6.020073 4.670737 2.164009 6.472874 7.151437 3.930852 7.869811 8.434965 1.093101 8.764891 3.440043 2.180278 5.924555 7.141760 5.021923 9.319436 0.000000 8.277373 3.025455 4.558442 6.129841 9.987823 3.947880 6.396155 5.423104 3.441839 6.419791 7.673450 3.442858 7.678625 8.748638 2.169541 8.764395 2.186000 1.093845 5.674575 7.936372 4.338911 9.725757 2.519851 0.000000 7.592261 6.552915 1.037754 1.575153 7.856212 2.449648 3.708471 2.288951 1.942717 4.750453 4.376707 3.862005 6.040011 5.753083 3.239576 6.478798 4.618695 4.388877 4.779038 4.065131 4.579938 6.444018 3.597199 5.358884 0.000000 4.060806 9.112714 8.998449 6.689607 0.990175 7.258913 4.713157 6.172337 8.600062 4.428996 3.930578 7.281482 3.253093 2.538319 9.719116 1.980090 8.571969 9.712563 5.376077 4.661703 6.450457 2.368755 10.702849 10.700458 8.219920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3035729 0.1478222 0.1068750</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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 7503 NPrTT= 38047 LenC2= 6825 LenP2D= 22752.</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= 198 RedAO= T EigKep= 5.69D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26.</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">-751.419900630754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.456627024784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036726394030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.624483350587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167856325803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.639675457998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015192107411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.679087023245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039411565248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.680846297833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001759274588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681015188022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168890189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681046316508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031128485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681054194601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007878094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681054662603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000468002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681054685229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681054693220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681054693569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681054693633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.681054693655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-751.681054694</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.312552506119e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.038642884566e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.408297019307e+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=198153341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138590 IEndB=      138590 NGot=   402653184 MDV=   208440044</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440044 LenY=   208400399</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=  19701 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">-8.09171228e-01 5.68619771e-01 7.68809964e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005010255 -0.018647141 -0.004466378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002461040 -0.018106349 0.013520831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015230478 0.036942772 -0.022400716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005737082 0.071921337 -0.036571145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025906818 -0.006669523 0.011513613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003878212 -0.004793173 0.001956166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005845263 0.004397332 -0.000390622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005364787 -0.056937917 0.029626515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012689212 -0.005023850 0.000785255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007953344 -0.006059134 -0.003259416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001686411 0.011854629 0.000796776</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010223313 -0.004501283 0.004878936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002690999 0.011295698 0.001620394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002237210 0.000183686 -0.001589389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004373687 0.008719549 -0.005637036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003368663 -0.000207962 -0.001621688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003839493 0.004214346 -0.003893689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007620855 -0.012089339 0.006451783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001096753 -0.000195797 0.000696069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000792847 0.000065677 -0.000475121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001699225 0.000173511 -0.000363680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004835982 0.002549087 0.003777866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749076 0.001188579 -0.000838590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074384 -0.000216209 0.000344146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014446219 -0.016474622 0.008214827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002773552 -0.003583906 -0.002675706</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071921337</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014518190</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">-751.695933270432</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696113078001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179807568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696100898557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012179444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696114765487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013866930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696115056102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000290615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696115188406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696115193338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696115193505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696115193617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696115193620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-751.696115194</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">7.304691738912e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.006796140898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392756276374e+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=198153341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138590 IEndB=      138590 NGot=   402653184 MDV=   208440044</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440044 LenY=   208400399</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=  19701 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="198">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.304691738912D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2549.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 04:02:08 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Br O O O C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.066339 0.021866 -0.400451 -0.271463 -0.403180 0.148377 0.332313 0.078176 0.137459 -0.327919 -0.361179 -0.234250 -0.423687 -0.390071 -0.353599 0.456025 -0.298379 -0.145341 0.287976 0.262897 0.280699 0.240136 0.269652 0.255134 0.402699 0.369771</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <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>
                        </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="198">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  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  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.21493 0.79000 1.37342 0.92679 1.35263 0.51360 0.17760 0.53348 0.02607 0.01155 0.02199 1.21439 0.78749 1.36306 1.05932 1.23643 0.53126 0.29172 0.44475 0.02750 0.01251 0.01775 1.13230 0.85942 0.94894 0.89862 1.19291 1.05786 1.20420 0.35617 0.28792 0.44939 1.13249 0.85924 0.96118 0.90517 1.31515 1.03635 1.02798 0.47200 0.24404 0.37628 1.13231 0.85941 0.95133 0.89996 1.01505 1.17686 1.26257 0.24231 0.38662 0.47368 1.17426 0.81392 0.74246 0.46555 0.88711 0.88752 0.85977 -0.05995 -0.01986 0.09385 1.17431 0.81389 0.75102 0.44692 0.89038 0.90618 0.82434 -0.06537 -0.23287 0.17388 1.17458 0.81367 0.78494 0.40379 0.94035 0.82295 0.71530 -0.00941 0.07082 0.17345 1.17447 0.81387 0.77482 0.34714 0.94535 0.79131 0.78401 0.02674 0.06399 0.14891 1.17438 0.81388 0.75424 0.55791 0.90892 0.91702 0.78769 0.11975 0.06806 0.21410 1.17440 0.81400 0.75626 0.55694 0.88680 0.95590 0.76156 0.06322 0.17808 0.19001 1.17437 0.81388 0.75345 0.56613 0.92648 0.86104 0.82965 0.08789 0.08724 0.16670 1.17444 0.81397 0.73348 0.74713 0.92310 0.77481 0.85406 0.14864 -0.03002 0.26284 1.17432 0.81412 0.74495 0.54492 0.92244 0.88937 0.82509 0.17380 0.02003 0.26014 1.17434 0.81408 0.75152 0.54886 0.91270 0.87978 0.83695 0.13476 0.09731 0.19711 1.17445 0.81396 0.77653 0.30551 0.79107 0.92440 0.81361 -0.00403 -0.14769 0.13193 1.17447 0.81401 0.73935 0.69980 0.93217 0.78475 0.82343 0.05894 0.06993 0.17408 1.17443 0.81405 0.76039 0.52729 0.92909 0.87268 0.79769 0.12512 0.05173 0.10177 0.51136 0.19264 0.50988 0.21431 0.51210 0.19818 0.51146 0.25397 0.50910 0.22418 0.51149 0.23157 0.43771 0.17408 0.48071 0.14904</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Br O O O C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.057932 0.013804 -0.387722 -0.329873 -0.400085 0.155373 0.317317 0.109574 0.129397 -0.315962 -0.337174 -0.266833 -0.402440 -0.369174 -0.347416 0.420258 -0.270945 -0.154241 0.295998 0.275808 0.289720 0.234562 0.266722 0.256948 0.388205 0.370245</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">-1.00137085e+00 4.37039984e-01 6.62140802e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5452 1.1108 1.6830</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2473</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.4247 -132.1595 -125.3036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.6991 -9.7270 7.5688</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.8712 -12.8635 -6.0077 -12.6991 -9.7270 7.5688</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.2115 171.6160 -12.3796 -3.2398 107.8805 27.0867 -11.7084 57.2084 5.1123 -5.0637</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5122.4935 -2626.0204 -687.1885 -452.2881 -170.6652 -196.0426 357.2402 191.3185 335.6282 -1576.4101 -1113.3496 -571.3168 186.0999 98.6663 -83.9368</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">-751.6961152</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.631E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.055E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.0302675,-9.5637208,-4.4665467,-9.4414632,-7.2318028,5.6272294</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8Br2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0013708 0.43704 0.6621408</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.08025532"
                        y3="-3.19926841"
                        z3="-0.11962969">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000034034 -0.000133581 -0.000034679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034334 -0.000053192 0.000025690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000277063 0.000457281 -0.000115087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000151476 0.000910047 -0.000249170</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000323984 -0.000141369 0.000127454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000062122 -0.000211035 0.000352231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000121306 -0.000041173 0.000224815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000089361 -0.001022972 -0.000140757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000405712 -0.000127204 -0.000071585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000012792 -0.000056735 0.000013747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024477 0.000121351 0.000042396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000118051 -0.000049929 0.000079377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000100770 0.000336529 0.000015332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000197093 -0.000089523 -0.000106301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000230133 -0.000087174 0.000135291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000064993 0.000039665 -0.000052265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000030486 0.000168945 -0.000128740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000055506 0.000005680 -0.000032907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010623 -0.000046562 0.000013305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000061746 0.000004374 0.000017285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016927 0.000033338 -0.000042245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000096169 0.000021830 0.000056469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000059887 0.000022994 -0.000034632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000023940 -0.000000016 -0.000002772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000087993 -0.000033820 -0.000052460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000102017 -0.000027751 -0.000039794</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="3.17072467"
                        y3="-2.85146428"
                        z3="1.42049278"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39948176"
                        y3="2.37048743"
                        z3="-1.73645562"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.01986434"
                        y3="2.45850362"
                        z3="-0.93184561"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.95644255"
                        y3="-1.04382148"
                        z3="1.00644822"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.3872065"
                        y3="0.57094312"
                        z3="-0.39076021"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.20153616"
                        y3="0.61211588"
                        z3="-0.04009773"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.07754915"
                        y3="1.24881906"
                        z3="-0.46123304"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50813371"
                        y3="1.1736654"
                        z3="-1.07699098"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.46939203"
                        y3="-0.77551463"
                        z3="-0.20560563"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2325664"
                        y3="1.45498171"
                        z3="0.4555456"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61271766"
                        y3="-0.6228231"
                        z3="0.36230276"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72366251"
                        y3="-1.30372729"
                        z3="0.14179167"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47864924"
                        y3="0.92422175"
                        z3="0.82019438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.77136236"
                        y3="0.52527959"
                        z3="-1.07863203"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.73929004"
                        y3="-0.46393248"
                        z3="0.66946281"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.87569497"
                        y3="-1.22192536"
                        z3="0.36755087"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95845295"
                        y3="-0.66758321"
                        z3="-0.36471221"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.72247065"
                        y3="-1.43647803"
                        z3="-0.65292476"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.03494626"
                        y3="2.52708624"
                        z3="0.54430236"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.80629249"
                        y3="-1.04528653"
                        z3="0.96607516"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.26150912"
                        y3="1.58144474"
                        z3="1.21857585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.59273917"
                        y3="0.99187472"
                        z3="-1.62863127"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.93737049"
                        y3="-1.15558277"
                        z3="-0.35611267"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.44326102"
                        y3="2.72809928"
                        z3="-1.55020421"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.59743295"
                        y3="-0.37041798"
                        z3="1.34719121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.94529999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,18,14,15,10,12,7,17,6,13,9,16,8,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s7;s7;s6;s1s10;s11;s9;s5s13s14;s2s12;s15s17;s10;s11;s12;s14;s15;s18;s3;s5;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221032</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8Br2O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.08026"
                        y3="-3.19927"
                        z3="-0.11963"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="3.17073"
                        y3="-2.85146"
                        z3="1.42049"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.39948"
                        y3="2.37049"
                        z3="-1.73646"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.01986"
                        y3="2.4585"
                        z3="-0.93185"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.95644"
                        y3="-1.04382"
                        z3="1.00645"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.38721"
                        y3="0.57094"
                        z3="-0.39076"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.20154"
                        y3="0.61212"
                        z3="-0.0401"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.07755"
                        y3="1.24882"
                        z3="-0.46123"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.50813"
                        y3="1.17367"
                        z3="-1.07699"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.46939"
                        y3="-0.77552"
                        z3="-0.20561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.23257"
                        y3="1.45498"
                        z3="0.45555"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.61272"
                        y3="-0.62282"
                        z3="0.3623"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.72366"
                        y3="-1.30373"
                        z3="0.14179"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.47865"
                        y3="0.92422"
                        z3="0.82019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.77136"
                        y3="0.52528"
                        z3="-1.07863"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.73929"
                        y3="-0.46393"
                        z3="0.66946"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.8757"
                        y3="-1.22193"
                        z3="0.36755"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95845"
                        y3="-0.66758"
                        z3="-0.36471"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.72247"
                        y3="-1.43648"
                        z3="-0.65293"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.03495"
                        y3="2.52709"
                        z3="0.5443"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.80629"
                        y3="-1.04529"
                        z3="0.96608"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.26151"
                        y3="1.58145"
                        z3="1.21858"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.59274"
                        y3="0.99188"
                        z3="-1.62863"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.93737"
                        y3="-1.15558"
                        z3="-0.35611"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.44326"
                        y3="2.7281"
                        z3="-1.5502"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.59743"
                        y3="-0.37042"
                        z3="1.34719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
               </bondArray>
               <formula concise="C13H8Br2O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">363.94529999999986</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/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,18,14,15,10,12,7,17,6,13,9,16,8,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s7;s7;s6;s1s10;s11;s9;s5s13s14;s2s12;s15s17;s10;s11;s12;s14;s15;s18;s3;s5;/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-17354.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=000221032-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221032</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 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 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="26">3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000955 0.000204 0.010465 0.003052</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.489725e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1131.8745696594</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">454</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.080255"
                                 y3="-3.199268"
                                 z3="-0.11963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="3.170725"
                                 y3="-2.851464"
                                 z3="1.420493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.399482"
                                 y3="2.370487"
                                 z3="-1.736456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.019864"
                                 y3="2.458504"
                                 z3="-0.931846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.956443"
                                 y3="-1.043821"
                                 z3="1.006448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.387206"
                                 y3="0.570943"
                                 z3="-0.39076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.201536"
                                 y3="0.612116"
                                 z3="-0.040098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.077549"
                                 y3="1.248819"
                                 z3="-0.461233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.508134"
                                 y3="1.173665"
                                 z3="-1.076991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.469392"
                                 y3="-0.775515"
                                 z3="-0.205606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.232566"
                                 y3="1.454982"
                                 z3="0.455546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.612718"
                                 y3="-0.622823"
                                 z3="0.362303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.723663"
                                 y3="-1.303727"
                                 z3="0.141792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.478649"
                                 y3="0.924222"
                                 z3="0.820194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.771362"
                                 y3="0.52528"
                                 z3="-1.078632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.73929"
                                 y3="-0.463932"
                                 z3="0.669463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.875695"
                                 y3="-1.221925"
                                 z3="0.367551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.958453"
                                 y3="-0.667583"
                                 z3="-0.364712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.722471"
                                 y3="-1.436478"
                                 z3="-0.652925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.034946"
                                 y3="2.527086"
                                 z3="0.544302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.806292"
                                 y3="-1.045287"
                                 z3="0.966075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.261509"
                                 y3="1.581445"
                                 z3="1.218576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.592739"
                                 y3="0.991875"
                                 z3="-1.628631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.93737"
                                 y3="-1.155583"
                                 z3="-0.356113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.443261"
                                 y3="2.728099"
                                 z3="-1.550204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.597433"
                                 y3="-0.370418"
                                 z3="1.347191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.94529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,18,14,15,10,12,7,17,6,13,9,16,8,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s7;s7;s6;s1s10;s11;s9;s5s13s14;s2s12;s15s17;s10;s11;s12;s14;s15;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 6.447302 0.000000 7.978961 6.150603 0.000000 6.502370 6.607358 2.513509 0.000000 3.071496 8.336058 8.560996 6.386462 0.000000 5.852026 4.263150 2.464540 2.392757 6.693395 0.000000 4.250007 5.765967 4.351647 2.386667 4.235176 2.612708 0.000000 5.465702 5.470005 2.876753 1.299285 5.722880 1.476375 1.489565 0.000000 7.160250 4.783107 1.370796 2.804169 8.060885 1.445914 3.892574 2.508495 0.000000 2.911503 5.337082 5.216226 3.633757 3.701430 3.163445 1.422905 2.560527 4.514347 0.000000 4.765653 6.976543 5.205660 2.829373 3.737247 3.821061 1.420954 2.493916 4.990195 2.448402 0.000000 5.375344 2.917875 3.739477 3.702240 6.614079 1.429348 3.099520 2.556951 2.469961 3.137712 4.371748 0.000000 1.946426 6.226907 6.578319 4.778496 2.408420 4.549422 2.453652 3.837437 5.915624 1.404596 2.819591 4.395049 0.000000 4.247959 7.670094 6.571192 4.202768 2.468149 5.026705 2.454130 3.793938 6.285149 2.824621 1.402639 5.340883 2.448263 0.000000 7.857264 4.243677 2.391564 4.222871 9.109567 2.481824 5.080926 3.814308 1.419912 5.469894 6.266195 2.837988 6.857117 7.505155 0.000000 2.922167 7.349331 7.176831 5.023551 1.389709 5.336291 2.846322 4.333619 6.690451 2.452604 2.449124 5.363169 1.419574 1.420431 7.774591 0.000000 6.294487 1.962429 4.190352 4.836296 7.860172 2.450512 4.489287 3.823752 2.821463 4.405403 5.767834 1.397878 5.604504 6.722241 2.438522 6.665113 0.000000 7.484177 2.928619 3.679938 5.060291 9.027569 2.854109 5.326208 4.329357 2.449686 5.431249 6.595970 2.456222 6.731411 7.697294 1.402714 7.769571 1.419813 0.000000 2.991818 4.632302 5.041192 3.974889 4.564451 2.923903 2.191300 2.808487 4.174864 1.093095 3.445234 2.673169 2.157306 3.916568 4.921814 3.434495 3.746225 4.752401 0.000000 5.858721 7.536280 4.989041 2.531000 4.636820 4.051168 2.168688 2.666027 5.009982 3.433568 1.093772 4.822914 3.912988 2.174757 6.352508 3.444799 6.180673 6.852229 4.343476 0.000000 4.574236 3.009870 4.637827 4.061665 5.762877 2.188758 2.791190 2.798428 3.463255 2.573781 3.968204 1.092401 3.634118 4.718153 3.929268 4.592196 2.161449 3.442350 2.260820 4.583926 0.000000 5.103075 8.656186 7.329639 4.870698 2.723959 5.959787 3.447795 4.664743 7.159887 3.921667 2.171363 6.332341 3.442187 1.097051 8.421381 2.181239 7.715103 8.667912 5.013498 2.511268 5.713675 0.000000 8.872294 5.107890 2.592793 4.852597 10.113089 3.461929 6.020073 4.670736 2.164008 6.472874 7.151437 3.930851 7.869811 8.434964 1.093101 8.764891 3.440043 2.180278 5.924555 7.141759 5.021923 9.319436 0.000000 8.277372 3.025455 4.558442 6.129842 9.987823 3.947880 6.396154 5.423104 3.441838 6.419790 7.673449 3.442857 7.678625 8.748638 2.169541 8.764395 2.186000 1.093845 5.674575 7.936371 4.338911 9.725757 2.519851 0.000000 7.592260 6.552915 1.037755 1.575153 7.856212 2.449648 3.708471 2.288951 1.942717 4.750453 4.376707 3.862004 6.040011 5.753082 3.239575 6.478798 4.618695 4.388877 4.779038 4.065130 4.579938 6.444017 3.597198 5.358884 0.000000 4.060805 9.112714 8.998449 6.689606 0.990175 7.258913 4.713158 6.172337 8.600062 4.428996 3.930578 7.281483 3.253092 2.538319 9.719116 1.980090 8.571969 9.712563 5.376077 4.661703 6.450457 2.368756 10.702848 10.700458 8.219920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8Br2O3</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="-3.228962"
                                 y3="-1.772677"
                                 z3="-0.876476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.998973"
                                 y3="-2.509198"
                                 z3="0.619541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.800947"
                                 y3="3.452646"
                                 z3="-0.879495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.428482"
                                 y3="3.540274"
                                 z3="-0.053992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.901576"
                                 y3="0.140037"
                                 z3="0.849204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.593237"
                                 y3="1.450656"
                                 z3="-0.100117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.984289"
                                 y3="1.645885"
                                 z3="0.2800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.358376"
                                 y3="2.246685"
                                 z3="0.04528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.779645"
                                 y3="2.11157"
                                 z3="-0.596398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.385179"
                                 y3="0.399398"
                                 z3="-0.27697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.935145"
                                 y3="2.407408"
                                 z3="1.011481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.686933"
                                 y3="0.073773"
                                 z3="0.271971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.691189"
                                 y3="-0.079243"
                                 z3="-0.081706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.233552"
                                 y3="1.920533"
                                 z3="1.222413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.97244"
                                 y3="1.369109"
                                 z3="-0.801685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.627563"
                                 y3="0.668553"
                                 z3="0.679342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.884234"
                                 y3="-0.62374"
                                 z3="0.087556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.028656"
                                 y3="0.008237"
                                 z3="-0.466313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.699831"
                                 y3="-0.174675"
                                 z3="-0.905934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.634036"
                                 y3="3.382713"
                                 z3="1.404484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.832648"
                                 y3="-0.422954"
                                 z3="0.73759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.954203"
                                 y3="2.508786"
                                 z3="1.803911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.845057"
                                 y3="1.890797"
                                 z3="-1.203246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.954255"
                                 y3="-0.556216"
                                 z3="-0.611763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.881762"
                                 y3="3.834312"
                                 z3="-0.585618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.478503"
                                 y3="0.746263"
                                 z3="1.37844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                        </bondArray>
                        <formula concise="C13H8Br2O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">363.94529999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,18,14,15,10,12,7,17,6,13,9,16,8,2,1,3,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:26BrBrOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s4s6s7;s3s6;s7;s7;s6;s1s10;s11;s9;s5s13s14;s2s12;s15s17;s10;s11;s12;s14;s15;s18;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3035729 0.1478222 0.1068750</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= 7503 NPrTT= 38047 LenC2= 6825 LenP2D= 22752.</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= 198 RedAO= T EigKep= 5.69D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 195 195 195 195 195 MxSgAt= 26 MxSgA2= 26.</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">-751.446749068742</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.436361833645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010387235096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.606086051388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.169724217742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.609986862266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003900810878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.690983002911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080996140645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.694874179141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003891176231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.695814604060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000940424919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696062643989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000248039929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696083150956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020506966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696084020848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000869893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696084075561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696084095688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696084096353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696084096481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696084096520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-751.696084096527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-751.696084097</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">7.304691088396e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.006795930708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.392756168113e+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=198153661.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138910 IEndB=      138910 NGot=   402653184 MDV=   208439724</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439724 LenY=   208400079</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=  19701 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 402652722 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=198022810.</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= 19701 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 8.03D+02 1.74D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 80 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 2.15D+02 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 1.78D+00 2.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 2.43D-03 5.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 6.32D-07 8.48D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 6.60D-11 9.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 7.81D-15 9.85D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 408 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 199.13 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">272.107 7.341 229.120 -31.795 6.711 96.148</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">495.521 35.783 505.142 -83.088 10.280 167.759</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">PT1724.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 04:10:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.82955 -18.79038 -18.78224 -10.01677 -10.01212 -9.99583 -9.98279 -9.97362 -9.94808 -9.94747 -9.94737 -9.94501 -9.94302 -9.94249 -9.94137 -9.92917 -1.01162 -0.99213 -0.95962 -0.82373 -0.81482 -0.77016 -0.75973 -0.73246 -0.71062 -0.69637 -0.68030 -0.62797 -0.60831 -0.58519 -0.55920 -0.54045 -0.52918 -0.49460 -0.48203 -0.46251 -0.44623 -0.43524 -0.42912 -0.41379 -0.40860 -0.39997 -0.39857 -0.39404 -0.37879 -0.36437 -0.35938 -0.35590 -0.34713 -0.33154 -0.32882 -0.32215 -0.31534 -0.29494 -0.26836 -0.26337 -0.26243 -0.25893 -0.24927 -0.23761 -0.22569 -0.21091</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="136">-0.12586 -0.07462 -0.06742 -0.05958 -0.05506 -0.05182 -0.01466 0.00156 0.03173 0.03917 0.04723 0.05314 0.05734 0.06336 0.06962 0.08473 0.08743 0.09576 0.11945 0.12500 0.13479 0.13902 0.14916 0.15245 0.16578 0.17012 0.18632 0.18973 0.19897 0.20244 0.22030 0.23544 0.23830 0.25444 0.26235 0.26480 0.27685 0.28214 0.29741 0.31265 0.32106 0.32632 0.32781 0.33282 0.33747 0.34480 0.34917 0.35267 0.35914 0.36583 0.37207 0.37370 0.37636 0.38018 0.38401 0.38901 0.39335 0.39927 0.40357 0.41781 0.42921 0.44379 0.44550 0.44874 0.45540 0.47126 0.47472 0.47682 0.48472 0.49562 0.50074 0.51078 0.52454 0.53398 0.54357 0.57399 0.58642 0.60248 0.62472 0.63130 0.63789 0.67192 0.68075 0.68665 0.71347 0.71854 0.72895 0.74569 0.76468 0.79613 0.81067 0.84568 0.85733 0.89649 0.91393 0.92082 0.93887 0.95577 0.97735 0.98921 0.99680 1.00402 1.03315 1.04752 1.05976 1.07288 1.08155 1.13090 1.15462 1.15963 1.19070 1.30334 1.32911 1.40865 1.41334 1.63862 1.70789 1.74619 7.58763 7.77880 22.22018 22.37621 22.47506 22.51342 22.53195 22.55730 22.58463 22.62675 22.66310 22.67056 22.68740 22.75419 22.75605 41.48999 41.52201 41.53388</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Br O O O C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.057856 0.013844 -0.387745 -0.329896 -0.400079 0.155308 0.317162 0.109698 0.129479 -0.315834 -0.337091 -0.266850 -0.402364 -0.369177 -0.347504 0.420227 -0.271004 -0.154218 0.295994 0.275773 0.289719 0.234563 0.266751 0.256941 0.388201 0.370246</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br Br O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.057856 0.013844 0.000456 -0.329896 -0.029833 0.155308 0.317162 0.109698 0.129479 -0.019840 -0.061318 0.022869 -0.402364 -0.134614 -0.080754 0.420227 -0.271004 0.102723</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">-9.64147313e-01 3.24116746e-01 7.72921297e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72107122e+02 7.34051954e+00 2.29120033e+02 -3.17945786e+01 6.71103266e+00 9.61478453e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7206 -4.0246 0.0005 0.0005 0.0006 2.3087 27.4116 36.8222 42.7129</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">27.4061 36.8196 42.7103 98.3599 117.0147 133.3663 147.3020 170.0324 212.7601 238.8774 250.2999 269.0956 295.6534 318.8959 332.0167 392.6670 411.4456 429.3703 446.1694 454.3200 468.6803 506.8215 525.1835 571.8064 610.0656 627.6703 665.7560 686.6906 715.1140 736.2039 767.6945 797.5413 819.0202 829.1177 836.6853 891.6500 933.0975 938.0390 945.1147 956.8321 965.4412 1025.9417 1069.0997 1112.2579 1117.6686 1158.7663 1166.6521 1233.7008 1259.0362 1270.2420 1276.0542 1304.3688 1334.6494 1368.6000 1387.3003 1395.0307 1406.5466 1455.0373 1494.1429 1517.0254 1563.3770 1563.6970 1609.5953 1621.8652 2751.7880 3126.9700 3162.3568 3168.2995 3172.9830 3176.3171 3184.2117 3574.8490</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">12.3574 17.3885 6.6330 8.4044 9.0330 7.3629 7.9036 6.4787 7.6991 7.7274 7.6274 14.8883 7.5511 7.1374 6.4521 1.1340 10.0710 3.8081 3.5390 5.0124 5.3540 4.8843 3.4932 4.5833 8.3059 7.1432 6.5196 5.4818 5.6032 5.3650 3.5064 5.8918 1.6182 1.5828 6.7398 1.5263 1.3654 4.1818 1.1081 1.3935 1.3387 3.2198 2.2389 1.8519 1.6911 1.8849 1.2079 1.4758 2.2913 2.5935 1.8558 1.6097 4.2012 4.0312 4.2801 7.1409 6.0020 2.3640 3.0839 4.8049 6.4072 3.7749 6.7591 5.1270 1.0702 1.0902 1.0891 1.0923 1.0947 1.0923 1.0973 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0055 0.0139 0.0071 0.0479 0.0729 0.0772 0.1010 0.1104 0.2053 0.2598 0.2815 0.6352 0.3889 0.4277 0.4191 0.1030 1.0045 0.4136 0.4151 0.6096 0.6929 0.7392 0.5677 0.8829 1.8213 1.6581 1.7026 1.5230 1.6882 1.7132 1.2176 2.2080 0.6395 0.6411 2.7798 0.7150 0.7004 2.1680 0.5832 0.7517 0.7352 1.9967 1.5077 1.3499 1.2447 1.4912 0.9687 1.3234 2.1400 2.4656 1.7804 1.6136 4.4091 4.4487 4.8534 8.1879 6.9960 2.9488 4.0564 6.5151 9.2267 5.4382 10.3174 7.9458 4.7745 6.2804 6.4174 6.4599 6.4938 6.4927 6.5550 8.0275</array>
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