<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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="-2.57358"
                        y3="2.78056"
                        z3="-0.16654"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.29325"
                        y3="1.33818"
                        z3="0.72334"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.20047"
                        y3="0.10442"
                        z3="-0.04665"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.49717"
                        y3="-1.37212"
                        z3="-0.29418"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.63277"
                        y3="0.07057"
                        z3="0.1091"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.03383"
                        y3="-0.34468"
                        z3="-0.11583"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.25447"
                        y3="1.42335"
                        z3="0.11514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.64302"
                        y3="-0.90426"
                        z3="0.31917"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.02171"
                        y3="0.80984"
                        z3="0.54203"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.06078"
                        y3="1.81756"
                        z3="0.33306"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.68947"
                        y3="-0.54794"
                        z3="0.53421"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.75696"
                        y3="-0.95526"
                        z3="0.9198"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.63781"
                        y3="-0.13731"
                        z3="-1.3661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.07853"
                        y3="-1.35544"
                        z3="0.70313"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.95816"
                        y3="-0.54209"
                        z3="-1.57511"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.31925"
                        y3="0.50792"
                        z3="1.28893"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.67974"
                        y3="-1.1512"
                        z3="-0.54263"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.95263"
                        y3="-0.38177"
                        z3="0.22331"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.02467"
                        y3="-0.59998"
                        z3="-1.03536"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.60812"
                        y3="-1.85305"
                        z3="-0.4203"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.92207"
                        y3="-1.96021"
                        z3="0.30371"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.36384"
                        y3="2.86516"
                        z3="0.34331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.45021"
                        y3="-1.32281"
                        z3="0.64846"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.29165"
                        y3="-1.10759"
                        z3="1.89178"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.07719"
                        y3="0.3425"
                        z3="-2.16758"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.03835"
                        y3="1.27338"
                        z3="1.66103"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.93759"
                        y3="-0.10093"
                        z3="2.1291"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.64074"
                        y3="-1.82532"
                        z3="1.50822"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.4271"
                        y3="-0.38047"
                        z3="-2.54432"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.70874"
                        y3="-1.46344"
                        z3="-0.70869"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.40082"
                        y3="-0.80787"
                        z3="-1.92279"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.78121"
                        y3="0.17567"
                        z3="-1.25638"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.34574"
                        y3="-2.31878"
                        z3="-1.08576"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.10779"
                        y3="-1.64299"
                        z3="0.53405"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.82688"
                        y3="-2.60281"
                        z3="-0.22276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
               </bondArray>
               <formula concise="C16H15BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.07339999999976</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/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/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-1095.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=000230827.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 9 16 18 19 18 6 7 8 12 13 10 11 21 10 11 22 23 14 24 15 25 17 28 17 29 18 26 27 30 20 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9135 1.3888 1.4359 1.3661 1.4673 1.2067 1.4785 1.4047 1.405 1.4029 1.4039 1.3902 1.396 1.0923 1.408 1.3979 1.0906 1.0919 1.3977 1.0883 1.3967 1.0894 1.3982 1.0886 1.3992 1.0888 1.5259 1.1142 1.1056 1.0881 1.5129 1.1045 1.1058 1.0972 1.0975 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 18 6 6 7 5 5 12 1 1 5 5 5 11 2 2 10 7 7 9 8 8 9 6 6 14 6 6 15 12 12 17 13 13 17 2 2 2 18 18 26 14 14 15 3 3 4 3 3 3 20 20 31 19 19 19 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 19 7 8 8 12 13 13 5 10 10 11 21 21 10 11 11 9 22 22 9 23 23 14 24 24 15 25 25 17 28 28 17 29 29 18 26 27 26 27 27 15 30 30 4 16 16 20 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">119.0544 118.3836 121.7582 119.6977 118.5438 119.8922 120.1108 119.9956 119.7878 118.3036 121.9062 121.2213 119.2522 119.5236 111.8353 126.0047 122.15 117.7734 122.4617 119.7646 118.4025 120.001 121.5431 119.8367 119.9878 120.173 119.8114 119.9226 120.2653 120.1879 119.8186 119.9934 120.2152 119.825 119.9597 111.0172 101.2716 111.7828 111.4628 110.6664 110.3249 119.9531 120.0457 120.0011 123.5116 108.0376 128.4167 109.8948 108.3295 100.5007 112.8648 113.477 110.9682 111.3623 111.7494 111.3108 107.6113 107.2706 107.305</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">16 16 9 9 9 19 19 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 12 12 1 1 5 5 5 5 21 21 2 2 11 11 2 2 10 10 6 6 24 24 6 6 25 25 12 12 28 28 13 13 29 29 2 2 26 26 27 27 3 3 3 31 31 31 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 16 16 16 18 18 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">10 11 18 26 27 4 16 20 31 32 12 13 12 13 1 10 1 10 11 21 11 21 14 24 14 24 15 25 15 25 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 17 28 17 28 17 29 17 29 15 30 15 30 14 30 14 30 3 4 3 4 3 4 33 34 35 33 34 35 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">163.8136 -17.3266 82.4567 -159.1021 -41.6468 1.0888 179.1251 -77.1054 46.6189 163.0296 -113.3738 67.0667 66.8445 -112.715 0.2428 179.6674 -179.973 -0.5485 179.9792 0.5881 0.1905 -179.2006 -179.5741 1.0071 -0.0141 -179.4329 179.47 -0.8178 -0.089 179.6232 179.86 -0.3372 0.4273 -179.77 0.264 -177.1201 179.6534 2.2693 178.963 -0.8453 0.0524 -179.7559 -179.1412 -1.7994 -0.3912 176.9506 0.1247 -179.7388 179.5424 -0.3211 0.0821 179.9389 -179.6291 0.2277 -0.1319 -179.9864 179.7314 -0.1231 0.0281 179.8826 -179.8285 0.026 106.8972 -75.1924 -5.1919 172.7184 -128.3665 49.5438 -171.5104 -51.1246 68.8352 67.4541 -172.1601 -52.2003 -59.888 60.4979 -179.5424</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11175 NPrTT= 56730 LenC2= 9279 LenP2D= 29561.</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= 231 RedAO= T EigKep= 5.51D-04 NBF= 231</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231</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 18 out of a maximum of 182</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="99">0.00044 0.00329 0.00453 0.00688 0.00945 0.01711 0.01816 0.01975 0.02008 0.02034 0.02071 0.02083 0.02086 0.02092 0.02103 0.02105 0.02108 0.02114 0.02115 0.02117 0.02122 0.02155 0.02197 0.02747 0.02881 0.03871 0.05138 0.05476 0.05640 0.05839 0.07168 0.07274 0.11238 0.11609 0.13726 0.14446 0.15527 0.15830 0.15928 0.15992 0.15996 0.15999 0.16000 0.16007 0.16019 0.16043 0.16147 0.17696 0.20319 0.21976 0.21998 0.22424 0.22923 0.23333 0.23693 0.23753 0.24703 0.24905 0.24979 0.25333 0.25532 0.27912 0.29495 0.30417 0.31069 0.32217 0.33020 0.33086 0.33210 0.33630 0.33974 0.34030 0.34461 0.34550 0.34794 0.34814 0.34965 0.34989 0.35028 0.35102 0.35606 0.35860 0.36624 0.41153 0.41450 0.41637 0.43541 0.43707 0.44738 0.45246 0.45711 0.45858 0.45882 0.46297 0.47763 0.51429 0.52855 0.54608 0.90025</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.48068309D-09.</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">0.00143572 0.00000164 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000101 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">3.72637 2.66782 2.78092 2.61788 2.83777 2.37062 2.82346 2.68985 2.69014 2.68591 2.68482 2.65672 2.66340 2.06991 2.67310 2.67134 2.06461 2.06668 2.66840 2.07177 2.66740 2.06849 2.67162 2.07078 2.67307 2.07079 2.89789 2.07833 2.08857 2.07066 2.89213 2.08618 2.08065 2.08932 2.08537 2.08391 2.07065 2.03774 2.18999 2.07186 2.02132 2.08728 2.12672 2.06809 2.12068 2.02113 2.13962 2.15193 2.05588 2.07461 1.99687 2.18554 2.10077 2.08369 2.12094 2.07829 2.06900 2.09321 2.11925 2.10982 2.08143 2.09165 2.10562 2.08740 2.09007 2.09646 2.09024 2.09646 2.10102 2.08722 2.09494 1.95475 1.82535 1.93222 1.91246 1.90536 1.93286 2.08533 2.09935 2.09851 2.16923 1.92429 2.18964 1.92963 1.88972 1.80284 1.94719 1.96120 1.92696 1.91131 1.93702 1.93583 1.88765 1.88678 1.90392 2.85384 -0.28842 1.51112 -2.70231 -0.61983 0.02162 -3.11344 -1.50157 0.63641 2.67996 -2.27405 0.91859 0.87306 -2.21749 0.07588 -3.13195 -3.07109 0.00427 3.12823 0.02928 -0.00837 -3.10732 -3.10132 0.06594 -0.00906 -3.12499 3.09865 -0.02838 0.00756 -3.11947 3.07814 -0.03841 -0.00074 -3.11729 0.00871 -3.07084 3.10722 0.02767 -3.14138 -0.02421 0.00085 3.11802 3.13765 -0.06695 -0.00465 3.07394 0.00453 -3.12965 3.12030 -0.01387 -0.00155 -3.13703 3.12546 -0.01003 0.00167 -3.13989 3.13582 -0.00574 -0.00315 3.13841 3.13232 -0.00932 1.58368 -1.55128 -0.43372 2.71450 -2.55327 0.59495 -3.05903 -0.97622 1.14318 1.12013 -3.08025 -0.96085 -1.05484 1.02797 -3.13582</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00002 -0.00003 -0.00003 0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00014 0.00013 -0.00024 -0.00031 -0.00020 0.00006 0.00014 0.00017 0.00020 0.00017 0.00001 -0.00002 -0.00003 -0.00006 -0.00002 -0.00006 0.00002 -0.00001 0.00006 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00017 0.00002 -0.00013 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00018 0.00000 0.00016 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00209 -0.00201 -0.00202 -0.00194 -0.00210 -0.00202 -0.00027 -0.00026 -0.00023 -0.00032 -0.00031 -0.00028 -0.00026 -0.00025 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00001 0.00002 -0.00004 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00009 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00006 -0.00001 -0.00003 -0.00006 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00007 0.00004 -0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00009 -0.00008 -0.00012 -0.00012 -0.00015 0.00008 0.00006 0.00006 -0.00008 -0.00002 -0.00005 0.00001 0.00005 0.00009 0.00001 0.00005 -0.00006 -0.00001 -0.00004 0.00002 0.00005 0.00002 -0.00001 -0.00004 -0.00004 -0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00011 -0.00005 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00001 -0.00010 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00009 -0.00012 -0.00012 -0.00015 -0.00002 -0.00005 -0.00032 -0.00035 -0.00028 -0.00030 -0.00033 -0.00026 -0.00032 -0.00035 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">-0.00002 0.00002 -0.00008 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 0.00007 -0.00005 -0.00007 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00009 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00010 0.00005 0.00000 0.00001 -0.00001 0.00005 0.00016 0.00014 -0.00033 -0.00039 -0.00032 -0.00006 -0.00001 0.00025 0.00025 0.00023 -0.00007 -0.00003 -0.00008 -0.00005 0.00002 0.00003 0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00006 -0.00003 -0.00008 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00008 0.00001 0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00218 -0.00213 -0.00214 -0.00209 -0.00211 -0.00206 -0.00059 -0.00061 -0.00051 -0.00062 -0.00064 -0.00054 -0.00058 -0.00060 -0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">3.72635 2.66783 2.78084 2.61787 2.83774 2.37064 2.82345 2.68983 2.69015 2.68591 2.68481 2.65671 2.66339 2.06991 2.67307 2.67136 2.06461 2.06668 2.66838 2.07177 2.66739 2.06849 2.67162 2.07078 2.67305 2.07079 2.89792 2.07834 2.08855 2.07066 2.89214 2.08619 2.08064 2.08933 2.08536 2.08390 2.07066 2.03767 2.19000 2.07186 2.02132 2.08726 2.12673 2.06810 2.12067 2.02113 2.13963 2.15193 2.05587 2.07461 1.99685 2.18555 2.10079 2.08368 2.12093 2.07831 2.06899 2.09318 2.11930 2.10981 2.08143 2.09166 2.10562 2.08741 2.09007 2.09645 2.09025 2.09646 2.10101 2.08721 2.09494 1.95478 1.82532 1.93229 1.91241 1.90529 1.93290 2.08534 2.09934 2.09851 2.16921 1.92430 2.18965 1.92972 1.88971 1.80281 1.94715 1.96119 1.92696 1.91121 1.93708 1.93583 1.88766 1.88676 1.90397 2.85401 -0.28828 1.51079 -2.70269 -0.62016 0.02156 -3.11345 -1.50133 0.63667 2.68019 -2.27412 0.91855 0.87298 -2.21753 0.07590 -3.13192 -3.07106 0.00431 3.12822 0.02930 -0.00839 -3.10731 -3.10129 0.06597 -0.00907 -3.12499 3.09863 -0.02840 0.00758 -3.11945 3.07811 -0.03843 -0.00078 -3.11731 0.00871 -3.07090 3.10719 0.02758 -3.14138 -0.02423 0.00086 3.11801 3.13768 -0.06686 -0.00464 3.07400 0.00452 -3.12965 3.12029 -0.01387 -0.00155 -3.13703 3.12545 -0.01003 0.00168 -3.13989 3.13582 -0.00575 -0.00316 3.13842 3.13230 -0.00931 1.58150 -1.55341 -0.43586 2.71241 -2.55539 0.59289 -3.05962 -0.97683 1.14266 1.11951 -3.08089 -0.96139 -1.05542 1.02736 -3.13633</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">0.000032 0.000005 0.006542 0.001436</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.941769e-08</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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">7 9 16 18 19 18 6 7 8 12 13 10 11 21 10 11 22 23 14 24 15 25 17 28 17 29 18 26 27 30 20 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9719 1.4117 1.4716 1.3853 1.5017 1.2545 1.4941 1.4234 1.4236 1.4213 1.4207 1.4059 1.4094 1.0953 1.4145 1.4136 1.0925 1.0936 1.4121 1.0963 1.4115 1.0946 1.4138 1.0958 1.4145 1.0958 1.5335 1.0998 1.1052 1.0957 1.5304 1.104 1.101 1.1056 1.1035 1.1028</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">9 18 6 6 7 5 5 12 1 1 5 5 5 11 2 2 10 7 7 9 8 8 9 6 6 14 6 6 15 12 12 17 13 13 17 2 2 2 18 18 26 14 14 15 3 3 4 3 3 3 20 20 31 19 19 19 33 33 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 19 7 8 8 12 13 13 5 10 10 11 21 21 10 11 11 9 22 22 9 23 23 14 24 24 15 25 25 17 28 28 17 29 29 18 26 27 26 27 27 15 30 30 4 16 16 20 31 32 31 32 32 33 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">118.6394 116.7538 125.4773 118.7088 115.8131 119.5922 121.8522 118.4928 121.5061 115.8024 122.5912 123.2967 117.7931 118.8662 114.4122 125.2224 120.3654 119.3867 121.5209 119.0771 118.545 119.9323 121.4243 120.8838 119.2572 119.8427 120.6433 119.5992 119.7523 120.1181 119.7622 120.1184 120.3793 119.5887 120.031 111.9987 104.5847 110.7079 109.5758 109.1689 110.7449 119.4807 120.2837 120.2356 124.2879 110.2539 125.4571 110.5595 108.2728 103.2954 111.5657 112.3683 110.4067 109.5101 110.9832 110.915 108.1546 108.1043 109.0865</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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">16 16 9 9 9 19 19 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 13 13 5 5 12 12 1 1 5 5 5 5 21 21 2 2 11 11 2 2 10 10 6 6 24 24 6 6 25 25 12 12 28 28 13 13 29 29 2 2 26 26 27 27 3 3 3 31 31 31 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 9 16 16 16 18 18 19 19 19 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">10 11 18 26 27 4 16 20 31 32 12 13 12 13 1 10 1 10 11 21 11 21 14 24 14 24 15 25 15 25 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 17 28 17 28 17 29 17 29 15 30 15 30 14 30 14 30 3 4 3 4 3 4 33 34 35 33 34 35 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">163.5132 -16.5252 86.5808 -154.8307 -35.5138 1.2388 -178.3868 -86.0339 36.4637 153.5504 -130.2937 52.6312 50.0225 -127.0526 4.3475 -179.4474 -175.9606 0.2446 179.2342 1.6778 -0.4798 -178.0362 -177.6925 3.7781 -0.5192 -179.0486 177.5393 -1.6261 0.4332 -178.7322 176.3644 -2.201 -0.0422 -178.6076 0.4993 -175.9463 178.0308 1.5852 -179.9877 -1.3869 0.0487 178.6494 179.774 -3.8357 -0.2664 176.1238 0.2594 -179.3156 178.7803 -0.7948 -0.0886 -179.7388 179.0755 -0.5747 0.0955 -179.9022 179.669 -0.3287 -0.1802 179.8175 179.4684 -0.5339 90.7384 -88.8818 -24.8505 155.5293 -146.2917 34.088 -175.2694 -55.9333 65.4992 64.1787 -176.4852 -55.0527 -60.438 58.8981</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.573583"
                                 y3="2.780563"
                                 z3="-0.166539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.293246"
                                 y3="1.338181"
                                 z3="0.723339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.200467"
                                 y3="0.104415"
                                 z3="-0.046653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.497172"
                                 y3="-1.372115"
                                 z3="-0.29418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.632769"
                                 y3="0.070569"
                                 z3="0.109098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.033826"
                                 y3="-0.344683"
                                 z3="-0.115828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.254473"
                                 y3="1.423349"
                                 z3="0.115141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.643018"
                                 y3="-0.904261"
                                 z3="0.31917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.021708"
                                 y3="0.809842"
                                 z3="0.542031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.060782"
                                 y3="1.817558"
                                 z3="0.333059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.689469"
                                 y3="-0.54794"
                                 z3="0.534205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.756956"
                                 y3="-0.955256"
                                 z3="0.919802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.637814"
                                 y3="-0.137307"
                                 z3="-1.366103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.078528"
                                 y3="-1.355444"
                                 z3="0.703132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.958159"
                                 y3="-0.542085"
                                 z3="-1.575113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.319252"
                                 y3="0.507919"
                                 z3="1.28893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.679738"
                                 y3="-1.151204"
                                 z3="-0.542626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.952626"
                                 y3="-0.381774"
                                 z3="0.223305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.024673"
                                 y3="-0.599976"
                                 z3="-1.035357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.608119"
                                 y3="-1.853052"
                                 z3="-0.420301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.922066"
                                 y3="-1.960212"
                                 z3="0.303713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.363839"
                                 y3="2.865164"
                                 z3="0.343307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.450205"
                                 y3="-1.322811"
                                 z3="0.648463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.291654"
                                 y3="-1.107591"
                                 z3="1.89178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.077189"
                                 y3="0.342497"
                                 z3="-2.167577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.038352"
                                 y3="1.273376"
                                 z3="1.66103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.93759"
                                 y3="-0.100925"
                                 z3="2.129104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.640737"
                                 y3="-1.825315"
                                 z3="1.508216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.4271"
                                 y3="-0.380468"
                                 z3="-2.544319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.708739"
                                 y3="-1.463439"
                                 z3="-0.708687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.400824"
                                 y3="-0.807874"
                                 z3="-1.922792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.781211"
                                 y3="0.175674"
                                 z3="-1.256384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.345742"
                                 y3="-2.318776"
                                 z3="-1.085756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.107792"
                                 y3="-1.642988"
                                 z3="0.534052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.826879"
                                 y3="-2.602811"
                                 z3="-0.222763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H15BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.07339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.153482 0.000000 8.222651 3.250692 0.000000 7.356296 3.135361 2.267736 0.000000 2.881870 4.171058 6.835095 5.344180 0.000000 3.159360 5.649241 8.246821 6.613725 1.478508 0.000000 1.913485 3.600482 6.590297 5.528136 1.404691 2.519004 0.000000 4.188188 3.716658 5.941176 4.211444 1.405002 2.493655 2.415217 0.000000 4.160761 1.388821 4.278575 3.404131 2.789302 4.267676 2.395752 2.399818 0.000000 2.849010 2.316466 5.430967 4.730351 2.443408 3.801761 1.390246 2.811374 1.408027 0.000000 4.713542 2.483007 4.594787 3.041165 2.440504 3.785074 2.800090 1.395968 1.397861 2.455868 0.000000 4.066553 6.473283 9.071514 7.366810 2.494339 1.402942 3.545090 3.171745 5.108220 4.754775 4.481661 0.000000 3.329490 6.459126 8.939496 7.319959 2.497926 1.403921 3.210926 3.520961 5.123398 4.515336 4.743961 2.430761 0.000000 4.913006 7.848508 10.409184 8.633513 3.776194 2.423456 4.763488 4.474901 6.475129 6.051232 5.826696 1.397730 2.800223 0.000000 4.325537 7.835889 10.293291 8.591994 3.777583 2.423126 4.520750 4.726513 6.486048 5.865049 6.028678 2.799679 1.396725 2.422074 0.000000 6.481420 1.435937 2.342129 2.464228 5.109383 6.562155 4.809860 4.316743 2.434692 3.639570 2.932611 7.235320 7.474375 8.621948 8.821609 0.000000 5.024782 8.447969 10.963641 9.182930 4.277316 2.798836 5.161778 5.115879 7.066227 6.521805 6.487703 2.423671 2.423954 1.398242 1.399190 9.332154 0.000000 7.262490 2.441684 1.366149 1.206650 5.604846 6.994777 5.512173 4.626243 3.179908 4.471639 3.282143 7.762193 7.758915 9.096154 9.091870 1.525868 9.693354 0.000000 9.279703 4.557742 1.467317 2.744777 7.771475 9.108628 7.642215 6.810685 5.431887 6.579136 5.561532 9.981440 9.679210 11.263843 10.996240 3.734842 11.727739 2.434178 0.000000 10.287781 5.487259 2.439831 3.150428 8.478963 9.763964 8.534744 7.350239 6.262993 7.543776 6.135537 10.489838 10.431561 11.751061 11.697479 4.394576 12.308492 3.103310 1.512912 0.000000 5.042181 4.625334 6.470769 4.498111 2.160335 2.691743 3.405075 1.092309 3.392381 3.903639 2.155153 3.070196 3.672405 4.219177 4.672378 5.005108 4.899615 5.124505 7.204202 7.565670 0.000000 2.982541 2.489721 5.582721 5.308361 3.442537 4.696600 2.179409 3.901655 2.167171 1.090608 3.433913 5.648797 5.286789 6.896547 6.604040 3.896829 7.310329 4.841115 6.778861 7.863567 4.993934 0.000000 5.804548 2.792347 4.072423 2.254125 3.425953 4.652678 3.891158 2.159908 2.177877 3.448462 1.091879 5.227164 5.599271 6.529043 6.827954 2.693531 7.230783 2.707106 4.927829 5.294099 2.480484 4.337332 0.000000 4.457583 6.207911 8.794464 7.136985 2.705165 2.163098 3.703000 3.087024 4.909528 4.714333 4.243296 1.088326 3.416882 2.160378 3.887979 6.832085 3.410452 7.469285 9.778535 10.193475 2.977225 5.616332 4.906871 0.000000 3.194047 6.179834 8.548368 7.047818 2.709897 2.164202 3.114697 3.696418 4.935721 4.275026 4.720192 3.417332 1.089437 3.889644 2.161376 7.272500 3.412458 7.460508 9.220307 10.083581 4.006782 4.950663 5.585752 4.315916 0.000000 7.023482 1.982135 2.373428 3.333818 6.001404 7.469340 5.516000 5.334596 3.250717 4.228558 3.975166 8.141440 8.371206 9.536549 9.731687 1.114221 10.255533 2.194066 3.837372 4.550845 6.074878 4.215712 3.803154 7.710463 8.133615 0.000000 6.629176 2.112435 3.145901 2.793092 4.999802 6.384117 4.894165 4.091694 2.649321 3.896457 2.792414 6.856328 7.446726 8.238044 8.732623 1.105554 9.082927 2.177440 4.448926 4.800229 4.656817 4.314041 2.428501 6.314521 7.405110 1.821942 0.000000 5.781553 8.577402 11.120844 9.324988 4.649270 3.409659 5.633275 5.219135 7.229505 6.867229 6.530842 2.156818 3.888802 1.088585 3.408740 9.261397 2.159143 9.786083 12.002209 12.399775 4.871846 7.707953 7.160527 2.486049 4.978217 10.164153 8.771928 0.000000 4.877347 8.557750 10.927883 9.256842 4.651989 3.409781 5.266621 5.600122 7.247725 6.574760 6.849655 3.888431 2.156123 3.408521 1.088754 9.590709 2.159777 9.779520 11.552846 12.309608 5.558976 7.239301 7.640628 4.976727 2.487307 10.488801 9.585774 4.307698 0.000000 5.950209 9.536011 12.030197 10.214733 5.365391 3.886912 6.225854 6.177551 8.154257 7.594511 7.557539 3.409289 3.409018 2.159279 2.159657 10.413325 1.088076 10.756547 12.766834 13.325677 5.895534 8.358520 8.272243 4.308773 4.310211 11.340444 10.146978 2.487216 2.486960 0.000000 8.919219 4.611356 2.095784 2.568002 7.373715 8.638460 7.309207 6.446992 5.279111 6.363789 5.319893 9.589942 9.080558 10.817214 10.368223 4.047149 11.171463 2.623847 1.104513 2.192587 6.801775 6.633071 4.741719 9.497366 8.559204 4.362535 4.794284 11.607027 10.854166 12.187917 0.000000 9.771662 5.041087 1.991803 3.755849 8.524708 9.894776 8.246817 7.666016 6.066988 7.098329 6.390551 10.819785 10.424302 12.117650 11.765610 4.309776 12.551705 3.240543 1.105819 2.201074 8.144715 7.139680 5.856067 10.631101 9.901826 4.152051 5.129470 12.882227 12.288650 13.600199 1.821245 0.000000 11.191123 6.494142 3.399087 4.041565 9.367513 10.610054 9.455652 8.233769 7.240949 8.496643 7.075741 11.364478 11.201603 12.589306 12.441145 5.462780 13.088978 4.120540 2.168418 1.097186 8.391415 8.812629 6.225497 11.112465 10.811577 5.602430 5.889481 13.252201 13.001151 14.085532 2.601184 2.563219 0.000000 10.667130 5.665955 2.651136 3.714286 8.917077 10.245016 8.916579 7.788899 6.561772 7.853415 6.511068 10.893325 11.015703 12.190884 12.298282 4.421456 12.842196 3.412081 2.173492 1.097538 8.039422 8.114229 5.667794 10.501360 10.722630 4.381406 4.723636 12.786995 12.968957 13.873470 3.106000 2.572906 1.771183 0.000000 9.977557 5.377089 2.784327 2.635763 7.931169 9.144543 8.152895 6.711060 5.943129 7.286733 5.584664 9.791312 9.847149 11.015494 11.063114 4.272008 11.602229 2.940205 2.170433 1.100680 6.799880 7.750096 4.642490 9.479168 9.578077 4.666083 4.487617 11.623554 11.703866 12.596667 2.508669 3.114338 1.769852 1.770527 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5538056 0.1102938 0.0975555</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.97011 -9.96650 -9.95507 -9.91639 -9.91148 -9.91062 -9.90988 -9.90505 -9.89986 -9.89970 -9.89924 -9.89898 -9.89888 -9.89838 -1.04746 -0.99487 -0.96545 -0.81186 -0.77883 -0.75359 -0.73280 -0.71272 -0.68630 -0.67551 -0.67183 -0.64575 -0.60768 -0.56809 -0.55759 -0.54307 -0.52873 -0.51048 -0.49766 -0.47491 -0.47166 -0.45323 -0.43560 -0.42773 -0.42219 -0.41320 -0.40384 -0.39917 -0.39255 -0.38815 -0.37908 -0.37482 -0.37317 -0.35834 -0.35805 -0.34893 -0.33471 -0.33308 -0.31938 -0.31432 -0.30295 -0.29991 -0.29627 -0.29123 -0.27438 -0.27062 -0.25088 -0.24603 -0.22472 -0.22059 -0.21824 -0.19589</array>
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="231">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="231">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="231">1.21267 0.78998 1.17820 1.15001 1.34545 0.36038 0.33768 0.53463 0.01914 0.01996 0.02314 1.13228 0.85937 0.94282 0.90161 0.99607 1.18130 1.27485 0.16246 0.36711 0.43097 1.13236 0.85929 0.95264 0.87344 1.05320 1.22328 1.16198 0.20543 0.41744 0.36555 1.13244 0.85922 0.97363 0.83369 1.23612 1.05952 1.11933 0.39360 0.24982 0.34956 1.17428 0.81382 0.75065 0.41394 0.92199 0.90205 0.81001 -0.06783 -0.34841 0.20182 1.17432 0.81384 0.75315 0.43199 0.89483 0.81052 0.91438 -0.10477 0.18860 -0.15280 1.17445 0.81379 0.73898 0.74677 0.86963 0.86288 0.82753 0.08678 -0.00482 0.28594 1.17437 0.81394 0.75190 0.55813 0.91467 0.94284 0.76460 0.04090 0.18929 0.23803 1.17443 0.81399 0.77839 0.29120 0.77650 0.95118 0.82413 -0.05114 -0.10552 0.19323 1.17430 0.81399 0.74923 0.54011 0.89944 0.94619 0.80335 0.04282 0.19273 0.21512 1.17428 0.81406 0.74838 0.51983 0.94525 0.91725 0.79642 0.07663 0.08460 0.25990 1.17437 0.81398 0.75346 0.53584 0.91109 0.79352 0.92232 0.07633 0.20987 0.19930 1.17438 0.81396 0.75457 0.53083 0.91226 0.79667 0.91419 0.09657 0.22805 0.15352 1.17439 0.81412 0.75571 0.50900 0.91045 0.79276 0.91850 0.04949 0.23007 0.07439 1.17439 0.81412 0.75595 0.50879 0.90765 0.78984 0.92453 0.02994 0.18574 0.12976 1.17432 0.81411 0.74505 0.66885 0.83705 0.89448 0.89181 0.11857 0.16491 0.12363 1.17439 0.81414 0.75554 0.52093 0.92464 0.79211 0.90382 0.15751 0.20750 -0.00665 1.17455 0.81399 0.81217 0.19284 0.80873 0.84273 0.83112 0.05799 0.07941 0.10085 1.17442 0.81420 0.75345 0.59504 0.86554 0.89540 0.82732 0.12950 0.10478 0.10733 1.17419 0.81441 0.72752 0.67057 0.92847 0.88848 0.92060 0.20837 0.14631 0.20525 0.51524 0.22794 0.50897 0.21417 0.50884 0.20893 0.51876 0.23400 0.51853 0.21923 0.50472 0.23244 0.50979 0.26721 0.51968 0.25116 0.51954 0.25044 0.51970 0.24848 0.51110 0.25673 0.51432 0.25943 0.50986 0.26202 0.51038 0.25939 0.50880 0.23445</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4976 -1.9509 0.6074</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0506</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.5056 -129.8145 -118.9903</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2161 1.0734 -3.2041</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.5979 -14.7110 -3.8868 1.2161 1.0734 -3.2041</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">155.1363 -39.2987 -1.9696 18.1228 -75.6090 -33.6930 16.1621 -17.4456 6.3898 11.6911</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9183.3703 -1598.6655 -552.7020 252.0458 -249.2021 276.6340 -52.5418 -90.3702 -51.5685 -2063.8106 -1719.7339 -373.3529 -32.7095 -55.5390 109.9822</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.470519"
                                 y3="3.026127"
                                 z3="-0.315906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.364364"
                                 y3="1.310388"
                                 z3="0.708194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.183756"
                                 y3="0.050863"
                                 z3="-0.089846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.601603"
                                 y3="-1.658997"
                                 z3="0.065284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.708442"
                                 y3="0.177903"
                                 z3="0.077841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.118845"
                                 y3="-0.2614"
                                 z3="-0.146091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.238001"
                                 y3="1.518844"
                                 z3="-0.003764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.728337"
                                 y3="-0.804646"
                                 z3="0.394892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.044314"
                                 y3="0.848178"
                                 z3="0.516192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.108485"
                                 y3="1.863185"
                                 z3="0.208095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.63102"
                                 y3="-0.500443"
                                 z3="0.60949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.751021"
                                 y3="-1.104927"
                                 z3="0.807309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.835973"
                                 y3="0.08992"
                                 z3="-1.321176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.065968"
                                 y3="-1.575676"
                                 z3="0.599438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.149793"
                                 y3="-0.38184"
                                 z3="-1.530273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.330074"
                                 y3="0.427141"
                                 z3="1.381158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.771911"
                                 y3="-1.214802"
                                 z3="-0.571089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.021206"
                                 y3="-0.524222"
                                 z3="0.396854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.960406"
                                 y3="-0.744904"
                                 z3="-1.099111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.91578"
                                 y3="-1.714318"
                                 z3="-0.399275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.048465"
                                 y3="-1.851453"
                                 z3="0.433651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.446494"
                                 y3="2.901158"
                                 z3="0.163178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.349468"
                                 y3="-1.306167"
                                 z3="0.784673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.215079"
                                 y3="-1.371156"
                                 z3="1.725917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.358843"
                                 y3="0.721508"
                                 z3="-2.077212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.073566"
                                 y3="1.110533"
                                 z3="1.816776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.833273"
                                 y3="-0.165644"
                                 z3="2.170662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.53982"
                                 y3="-2.216005"
                                 z3="1.351929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.685448"
                                 y3="-0.103639"
                                 z3="-2.444871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.7930"
                                 y3="-1.577249"
                                 z3="-0.734402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.242366"
                                 y3="-1.278749"
                                 z3="-1.745758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.494204"
                                 y3="0.027546"
                                 z3="-1.674134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.538116"
                                 y3="-2.229047"
                                 z3="-1.15436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.587761"
                                 y3="-1.177049"
                                 z3="0.291783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.356807"
                                 y3="-2.480161"
                                 z3="0.163851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.07339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.231504 0.000000 8.215304 3.189396 0.000000 7.678955 3.280448 2.334715 0.000000 2.974588 4.274063 6.895408 5.618802 0.000000 3.355144 5.767660 8.308662 6.867487 1.494112 0.000000 1.971911 3.677958 6.587970 5.790096 1.423410 2.593665 0.000000 4.267933 3.759831 5.993306 4.425713 1.423563 2.510440 2.411906 0.000000 4.217807 1.411749 4.258871 3.609567 2.866895 4.359091 2.434976 2.426692 0.000000 2.877199 2.375852 5.397375 4.962664 2.481605 3.880074 1.405874 2.802229 1.414545 0.000000 4.786710 2.508652 4.639011 3.234621 2.493168 3.832693 2.819014 1.409412 1.413611 2.453752 0.000000 4.468434 6.575828 9.053783 7.410714 2.519903 1.421322 3.722537 3.065433 5.186001 4.905562 4.427958 0.000000 3.390626 6.637173 9.103473 7.765212 2.547818 1.420747 3.244511 3.660948 5.269542 4.587144 4.902043 2.442401 0.000000 5.361977 7.971890 10.400846 8.684414 3.823622 2.464635 4.959157 4.410371 6.574005 6.225262 5.797577 1.412055 2.824156 0.000000 4.501936 8.021030 10.442428 8.986872 3.839562 2.460734 4.609223 4.840899 6.638368 5.975914 6.165261 2.818458 1.411525 2.442937 0.000000 6.578878 1.471598 2.396159 2.481375 5.210316 6.662968 4.896645 4.354390 2.479947 3.717114 2.956480 7.267630 7.666065 8.666942 9.002168 0.000000 5.380500 8.614646 11.039029 9.405586 4.344251 2.851027 5.324567 5.151601 7.204095 6.682828 6.549931 2.448683 2.452098 1.413761 1.414528 9.452691 0.000000 7.433404 2.491556 1.385324 1.254480 5.781316 7.165487 5.656313 4.757815 3.280185 4.587454 3.396932 7.804692 8.066230 9.150045 9.372370 1.533496 9.865037 0.000000 9.269012 4.519081 1.501681 2.784840 7.813323 9.141927 7.625051 6.853824 5.414340 6.538799 5.601914 9.903327 9.834393 11.187322 11.124489 3.800536 11.753590 2.459087 0.000000 10.515768 5.575905 2.492291 3.347035 8.842248 10.142425 8.780314 7.738910 6.471366 7.714058 6.479916 10.752109 10.940995 12.024098 12.191502 4.540163 12.698683 3.229351 1.530448 0.000000 5.135646 4.660474 6.537082 4.668604 2.163437 2.674106 3.403845 1.095349 3.416804 3.897172 2.162595 2.828556 3.823421 4.030368 4.778875 5.026069 4.870910 5.240655 7.259345 8.008856 0.000000 2.958734 2.550650 5.534424 5.546107 3.473780 4.775884 2.185449 3.894471 2.167195 1.092545 3.435715 5.838044 5.333469 7.114746 6.705541 3.989895 7.493253 4.956450 6.729812 7.966846 4.989526 0.000000 5.879825 2.807530 4.160298 2.390423 3.471727 4.682273 3.911178 2.172723 2.192351 3.452140 1.093640 5.104508 5.768228 6.423766 6.960873 2.698694 7.249860 2.810699 5.012426 5.705450 2.484077 4.347781 0.000000 4.905049 6.273486 8.709740 7.021945 2.717664 2.178356 3.905475 2.876882 4.952909 4.879634 4.098417 1.096336 3.435845 2.176367 3.914669 6.796452 3.440650 7.405912 9.620941 10.357051 2.568045 5.839687 4.661036 0.000000 3.033577 6.392212 8.796329 7.661912 2.768318 2.180122 3.071303 3.919185 5.111711 4.306788 4.962917 3.436587 1.094599 3.918646 2.173481 7.535820 3.441017 7.882765 9.484485 10.691894 4.273454 4.924512 5.871120 4.343236 0.000000 7.144430 2.047014 2.447577 3.310705 6.109444 7.580622 5.629727 5.361710 3.307070 4.344675 3.987970 8.194599 8.570251 9.603578 9.924730 1.099804 10.394349 2.165951 3.937666 4.579176 6.076315 4.369939 3.785021 7.700090 8.399714 0.000000 6.670879 2.130107 3.268263 2.693148 5.012494 6.387818 4.913339 4.030725 2.639219 3.923300 2.720159 6.789250 7.532402 8.176487 8.801874 1.105225 9.092146 2.164753 4.561351 5.066540 4.574609 4.374012 2.328826 6.183334 7.561334 1.814439 0.000000 6.299383 8.679053 11.054976 9.248315 4.693992 3.453356 5.855992 5.104726 7.310164 7.060560 6.447761 2.175065 3.919933 1.095810 3.438513 9.255382 2.180430 9.756409 11.850187 12.588105 4.598739 7.964574 6.972221 2.501611 5.014444 10.183276 8.659271 0.000000 4.966256 8.760181 11.122483 9.745221 4.718042 3.449163 5.326466 5.755746 7.413741 6.669055 7.027399 3.914238 2.172721 3.437800 1.095816 9.808153 2.180188 10.122817 11.740878 12.867389 5.730825 7.309682 7.833650 5.010469 2.495822 10.717938 9.688942 4.347297 0.000000 6.328511 9.709627 12.104086 10.425639 5.439948 3.946769 6.401378 6.217103 8.298806 7.768873 7.621130 3.442905 3.444963 2.182148 2.182326 10.534221 1.095747 10.924087 12.785742 13.713561 5.868494 8.559910 8.287392 4.347087 4.345211 11.481069 10.153677 2.516197 2.514738 0.000000 8.947906 4.583492 2.124463 2.473168 7.332194 8.573435 7.270229 6.360538 5.221482 6.328193 5.236169 9.350368 9.190743 10.575909 10.433017 4.042835 11.076923 2.579017 1.103958 2.191586 6.682243 6.641991 4.643112 9.142726 8.836950 4.445943 4.730864 11.257426 11.013027 12.081473 0.000000 9.550001 4.937281 2.056158 3.773214 8.389006 9.738024 8.049913 7.559002 5.930621 6.905777 6.314321 10.602108 10.336393 11.890207 11.652080 4.416583 12.378114 3.272485 1.101031 2.199337 8.053897 6.943209 5.856008 10.382047 9.885676 4.383926 5.312456 12.609850 12.204719 13.416716 1.810700 0.000000 11.335459 6.539450 3.445894 4.160363 9.633824 10.883890 9.612013 8.530143 7.377637 8.590813 7.335340 11.513314 11.609278 12.742277 12.827179 5.584962 13.361352 4.204919 2.166772 1.105622 8.740351 8.851328 6.550643 11.165267 11.327010 5.655400 6.119554 13.315932 13.455312 14.352076 2.554072 2.540104 0.000000 10.918102 5.800398 2.726288 4.021570 9.396864 10.754606 9.233053 8.325070 6.853364 8.074007 6.996783 11.350724 11.606400 12.663744 12.891762 4.678468 13.387561 3.627331 2.183946 1.103529 8.663679 8.224719 6.259066 10.899347 11.359789 4.461861 5.211361 13.211234 13.594836 14.422881 3.108503 2.551812 1.788992 0.000000 10.414943 5.532103 2.801159 2.876660 8.492405 9.736886 8.584943 7.284228 6.278898 7.609739 6.074744 10.221227 10.616185 11.466805 11.818411 4.369823 12.216672 3.055326 2.182504 1.102759 7.436808 7.993146 5.180456 9.761708 10.472197 4.564913 4.669000 11.958722 12.548673 13.211341 2.516342 3.112180 1.787800 1.797140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4983948 0.1074017 0.0934703</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= 220 220 220 220 220 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 11175 NPrTT= 56730 LenC2= 9200 LenP2D= 29227.</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= 231 RedAO= T EigKep= 5.67D-04 NBF= 231</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231</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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35.</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">-856.298977249995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.322100567799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023123317805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.513603659349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191503091550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-855.860881197787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.652722461562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.567250898768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.706369700981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.632869375260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065618476492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634626152759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001756777499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634696421552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070268793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634710358996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013937444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634715021306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004662310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634715151044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634715175968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634715179237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634715179550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634715179593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.634715179587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-856.634715180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.445996847990e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.751683447712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.670947844249e+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=365451149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      181475 IEndB=      181475 NGot=   939524096 MDV=   580316416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   580316416 LenY=   580262614</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=  26796 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.37604731e+00 -7.67526563e-01 2.38968269e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011096018 0.016878050 -0.001027975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001266391 0.008561030 -0.002964290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007181344 0.017841371 0.006931666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031667932 -0.056716061 -0.029807855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008514027 -0.005635043 -0.001089342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006983746 0.000724158 0.000809330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004573332 -0.001253588 -0.001540982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002159098 -0.003979656 0.002692715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002559502 0.012212639 -0.002294522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000751722 0.000560085 -0.000909049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008467041 -0.009139046 0.004278582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001642851 -0.002779947 0.004103413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843335 0.001636270 -0.005233634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537978 -0.004975933 0.007695979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913654 0.001741328 -0.009526333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011328166 0.008598349 0.009999346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009798120 -0.002945170 -0.001306310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025307491 0.045385453 0.034009018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005423851 0.007652288 -0.006830151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001687181 -0.011318994 0.002368615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001402822 -0.001135831 -0.000557681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000923812 0.000525094 0.000583725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000255069 0.000537366 -0.000695752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002810083 -0.000214495 0.004205489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002330745 0.001249336 -0.002563693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000760863 -0.013426692 -0.001770170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000904492 -0.001827493 0.000237451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002777262 -0.002138755 0.003694164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117569 0.000511294 -0.004427003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005099277 -0.001518733 -0.000775123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002079799 -0.001484815 -0.001273835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001231504 -0.006253776 -0.004614537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003424394 -0.000802682 -0.004243089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002829017 0.003514193 0.002860857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002021205 -0.000581595 -0.001019023</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056716061</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010613732</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">-856.649627723320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649655250395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027527075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649654718300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000532094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649655428520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000710220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649655447259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649655465063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649655465857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649655465850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649655465902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</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">-856.649655466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.435916627666e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.703646763755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.647485567100e+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=365451149.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      181475 IEndB=      181475 NGot=   939524096 MDV=   580316416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   580316416 LenY=   580262614</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=  26796 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="231">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231</array>
                     <array dataType="xsd:string" dictRef="x:label" size="231">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="231">-18.823769 -18.809424 -18.780245 -10.046018 -9.981055 -9.977313 -9.968989 -9.965393 -9.927902 -9.919074 -9.917929 -9.917761 -9.912543 -9.905918 -9.905560 -9.905230 -9.905195 -9.904907 -9.904216 -1.026341 -0.981624 -0.948201 -0.804985 -0.773965 -0.746827 -0.728602 -0.710639 -0.685380 -0.673639 -0.672074 -0.647891 -0.601785 -0.567094 -0.560527 -0.540042 -0.529374 -0.512944 -0.494239 -0.472789 -0.465797 -0.451303 -0.434914 -0.428635 -0.418018 -0.411257 -0.399538 -0.398819 -0.393670 -0.388579 -0.379625 -0.372103 -0.370620 -0.357294 -0.356168 -0.349885 -0.336748 -0.332086 -0.321018 -0.312313 -0.304483 -0.302806 -0.299990 -0.292818 -0.273346 -0.269042 -0.251218 -0.247240 -0.228428 -0.223487 -0.221063 -0.196894 -0.079925 -0.056563 -0.050904 -0.044035 -0.035449 -0.016467 0.036303 0.049075 0.053004 0.057716 0.067456 0.083381 0.086804 0.093450 0.101061 0.103346 0.108707 0.113671 0.127049 0.133707 0.134908 0.142053 0.145227 0.147503 0.150477 0.159795 0.167180 0.171557 0.177055 0.182649 0.183556 0.188263 0.207384 0.210881 0.214063 0.219996 0.229227 0.240476 0.244296 0.249321 0.259669 0.268117 0.273751 0.276802 0.286986 0.290822 0.294806 0.297156 0.306694 0.308731 0.314202 0.330898 0.337438 0.342029 0.347064 0.353559 0.354720 0.364758 0.371578 0.376293 0.380885 0.381605 0.383489 0.392700 0.395165 0.397799 0.405462 0.411638 0.419476 0.428366 0.429608 0.434557 0.442206 0.448335 0.452476 0.455612 0.467371 0.474400 0.486197 0.493723 0.502014 0.510565 0.515819 0.534134 0.564023 0.569459 0.597771 0.609353 0.616442 0.623910 0.629360 0.634782 0.653671 0.660793 0.676119 0.691906 0.727976 0.740769 0.775400 0.779060 0.794895 0.799518 0.819154 0.825732 0.842715 0.861325 0.874500 0.892099 0.906673 0.917091 0.920926 0.931015 0.948180 0.982071 0.985202 1.007871 1.021333 1.042305 1.052028 1.064078 1.075007 1.089940 1.097639 1.102521 1.106934 1.121896 1.165553 1.171059 1.196100 1.236064 1.247550 1.282215 1.306241 1.335717 1.377862 1.455099 1.495319 1.649572 1.685959 1.789505 7.911345 22.256243 22.363394 22.421729 22.470688 22.523042 22.553263 22.556380 22.569651 22.596666 22.600937 22.643914 22.676324 22.692862 22.705554 22.777927 22.786614 41.485449 41.510775 41.545251</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="231">29.115749 29.116261 29.117070 15.957049 15.957129 15.956750 15.959653 15.956559 15.953937 15.954428 15.954233 15.953351 15.953801 15.955714 15.955799 15.955045 15.956891 15.955805 15.954797 2.479116 2.548991 2.822036 1.409062 1.487369 0.963803 1.552384 1.606121 1.613973 1.555575 1.538778 1.740029 1.641392 1.545661 1.527606 1.482415 1.602375 1.628905 1.385361 1.127898 1.326361 1.414483 1.533358 1.537663 1.496090 1.491796 1.393044 1.325871 1.326136 1.449952 1.248885 1.182804 1.474524 1.210817 1.386793 1.500089 1.387750 1.292226 1.243264 1.546204 1.495360 1.559125 1.540847 1.851248 2.335197 1.132225 1.088610 1.817063 1.490923 1.119826 1.137720 1.560709 2.350390 1.524794 1.418404 1.478097 1.379492 1.593812 2.170100 0.349972 0.535246 0.626477 1.745522 1.420667 1.719335 1.143071 1.447475 1.579179 1.253693 1.365725 1.552490 1.589230 1.212322 1.173315 1.034176 1.021724 1.228055 1.276086 1.507464 1.239980 1.453274 1.601965 1.536187 1.554969 1.162761 1.740387 0.937772 0.949090 1.377211 1.430522 1.249525 1.585476 1.437298 1.207252 1.870072 1.536632 1.333593 1.683673 1.478352 1.662153 1.650841 1.505304 1.817440 1.688145 1.449831 1.644172 1.845784 1.666626 1.499141 1.658170 1.549603 1.604221 1.706934 1.760399 1.606344 1.959189 2.008053 1.519090 1.968141 2.399503 1.643281 1.847878 1.725661 1.986296 1.826283 2.274950 1.950234 1.985755 2.190278 1.741844 1.910428 1.623401 2.143599 1.844523 2.202043 1.740735 1.987579 2.179500 2.882413 2.206128 2.251542 2.104803 2.314405 3.341554 2.183237 1.894462 2.385321 2.260935 2.399677 2.684507 2.616106 2.517437 2.561719 2.542977 2.625405 2.636250 2.544239 2.716661 2.726520 2.904905 2.750359 2.775180 2.904038 2.866402 2.868837 2.927465 2.984443 2.988362 2.837405 3.061490 2.847143 2.681702 2.596806 2.825642 2.757843 2.914559 2.717364 2.744203 2.544700 2.787327 3.050720 2.957937 2.663737 2.784981 2.832069 2.812059 2.967775 2.971876 2.932805 5.094099 5.156697 5.345146 3.487364 57.404537 57.406078 57.405083 57.406422 57.406222 57.387475 57.405143 57.404554 57.399382 57.380590 57.399534 57.396041 57.393304 57.398076 57.383057 57.380453 105.848842 105.844129 105.841258</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.435916627666D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5477.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T14:47:44.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.028749 -0.248839 -0.244631 -0.206931 0.427700 0.275942 -0.401930 -0.388668 0.353611 -0.377280 -0.336601 -0.390075 -0.375008 -0.228867 -0.220687 -0.432789 -0.243936 0.285630 -0.266995 -0.684146 0.256816 0.276858 0.282235 0.247241 0.262245 0.262841 0.222998 0.229162 0.230023 0.231825 0.232172 0.226243 0.228117 0.230223 0.256753</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-9.97731 -9.96899 -9.96539 -9.92790 -9.91907 -9.91793 -9.91776 -9.91254 -9.90592 -9.90556 -9.90523 -9.90520 -9.90491 -9.90422 -1.02634 -0.98162 -0.94820 -0.80499 -0.77397 -0.74683 -0.72860 -0.71064 -0.68538 -0.67364 -0.67207 -0.64789 -0.60179 -0.56709 -0.56053 -0.54004 -0.52937 -0.51294 -0.49424 -0.47279 -0.46580 -0.45130 -0.43491 -0.42864 -0.41802 -0.41126 -0.39954 -0.39882 -0.39367 -0.38858 -0.37963 -0.37210 -0.37062 -0.35729 -0.35617 -0.34989 -0.33675 -0.33209 -0.32102 -0.31231 -0.30448 -0.30281 -0.29999 -0.29282 -0.27335 -0.26904 -0.25122 -0.24724 -0.22843 -0.22349 -0.22106 -0.19689</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.07992 -0.05656 -0.05090 -0.04403 -0.03545 -0.01647 0.03630 0.04907 0.05300 0.05772 0.06746 0.08338 0.08680 0.09345 0.10106 0.10335 0.10871 0.11367 0.12705 0.13371 0.13491 0.14205 0.14523 0.14750 0.15048 0.15979 0.16718 0.17156 0.17705 0.18265 0.18356 0.18826 0.20738 0.21088 0.21406 0.22000 0.22923 0.24048 0.24430 0.24932 0.25967 0.26812 0.27375 0.27680 0.28699 0.29082 0.29481 0.29716 0.30669 0.30873 0.31420 0.33090 0.33744 0.34203 0.34706 0.35356 0.35472 0.36476 0.37158 0.37629 0.38089 0.38161 0.38349 0.39270 0.39516 0.39780 0.40546 0.41164 0.41948 0.42837 0.42961 0.43456 0.44221 0.44833 0.45248 0.45561 0.46737 0.47440 0.48620 0.49372 0.50201 0.51057 0.51582 0.53413 0.56402 0.56946 0.59777 0.60935 0.61644 0.62391 0.62936 0.63478 0.65367 0.66079 0.67612 0.69191 0.72798 0.74077 0.77540 0.77906 0.79490 0.79952 0.81915 0.82573 0.84271 0.86133 0.87450 0.89210 0.90667 0.91709 0.92093 0.93101 0.94818 0.98207 0.98520 1.00787 1.02133 1.04231 1.05203 1.06408 1.07501 1.08994 1.09764 1.10252 1.10693 1.12190 1.16555 1.17106 1.19610 1.23606 1.24755 1.28222 1.30624 1.33572 1.37786 1.45510 1.49532 1.64957 1.68596 1.78951 7.91135 22.25624 22.36339 22.42173 22.47069 22.52304 22.55326 22.55638 22.56965 22.59667 22.60094 22.64391 22.67632 22.69286 22.70555 22.77793 22.78661 41.48545 41.51077 41.54525</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="231">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="231">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="231">1.21423 0.78556 1.21310 1.10141 1.34527 0.40340 0.32201 0.54720 0.01891 0.01588 0.02303 1.13235 0.85933 0.94597 0.91361 0.99131 1.17371 1.25721 0.19052 0.36992 0.42562 1.13243 0.85925 0.95608 0.88955 1.07028 1.20200 1.13605 0.25373 0.40230 0.34482 1.13254 0.85915 0.97644 0.85926 1.19932 1.04775 1.12652 0.41009 0.24241 0.39004 1.17432 0.81386 0.74978 0.45470 0.91207 0.89121 0.80623 -0.07418 -0.35745 0.20313 1.17436 0.81389 0.75280 0.45064 0.88126 0.82805 0.88927 -0.09370 0.12450 -0.13493 1.17454 0.81382 0.73945 0.76020 0.86389 0.83148 0.82043 0.11243 -0.00878 0.27933 1.17440 0.81394 0.75180 0.57367 0.90860 0.93477 0.76228 0.04956 0.17900 0.23762 1.17447 0.81401 0.77699 0.31163 0.76334 0.94515 0.82050 -0.04571 -0.10169 0.18898 1.17432 0.81402 0.74943 0.54591 0.89112 0.94369 0.80312 0.03315 0.18767 0.21893 1.17431 0.81407 0.74730 0.54039 0.93294 0.91337 0.79525 0.08897 0.08883 0.26551 1.17440 0.81401 0.75238 0.55603 0.90315 0.81084 0.89528 0.09228 0.19770 0.19830 1.17440 0.81398 0.75410 0.55113 0.89867 0.81903 0.88823 0.09479 0.22928 0.15716 1.17441 0.81414 0.75474 0.52512 0.89670 0.81758 0.89033 0.04404 0.21878 0.09635 1.17442 0.81414 0.75563 0.52150 0.89684 0.81009 0.89730 0.05613 0.15425 0.14338 1.17436 0.81411 0.74459 0.67943 0.85786 0.87764 0.87426 0.11850 0.15085 0.12043 1.17442 0.81417 0.75553 0.53404 0.91391 0.81076 0.87632 0.15895 0.17362 0.02936 1.17466 0.81400 0.81310 0.22043 0.78561 0.84903 0.79986 0.07294 0.06414 0.11181 1.17445 0.81420 0.75241 0.60851 0.87509 0.88830 0.80808 0.10466 0.12781 0.11084 1.17422 0.81442 0.72781 0.67477 0.90132 0.90356 0.91516 0.17360 0.17704 0.19957 0.51423 0.23028 0.50786 0.21746 0.50841 0.20705 0.51594 0.23912 0.51570 0.22548 0.50994 0.23149 0.50873 0.26424 0.51614 0.25846 0.51602 0.25737 0.51596 0.25501 0.50999 0.25119 0.51537 0.25327 0.50648 0.27016 0.50834 0.26200 0.50831 0.24268</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.009983 -0.259560 -0.246490 -0.243519 0.426316 0.313865 -0.386794 -0.385663 0.352347 -0.361346 -0.360944 -0.394360 -0.380761 -0.232201 -0.223690 -0.412023 -0.241072 0.294420 -0.264364 -0.661465 0.255487 0.274686 0.284542 0.244938 0.258820 0.258566 0.227036 0.225403 0.226613 0.229025 0.238827 0.231353 0.223363 0.229659 0.249003</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">1.33688990e+00 -7.83069194e-01 1.71135757e-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">3.3980 -1.9904 0.4350</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9620</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-95.2201 -131.2360 -119.1347</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3471 0.8091 -3.0375</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.9768 -16.0391 -3.9377 2.3471 0.8091 -3.0375</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">163.4571 -47.0716 3.2082 6.9843 -84.1787 -43.2620 25.1145 -20.6151 6.7364 20.8188</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9388.1374 -1793.6778 -562.0976 305.3765 -292.3922 361.6381 -6.3671 -164.8875 0.3174 -2147.5719 -1759.6782 -399.7368 -5.6354 -95.9804 115.7281</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">-856.6496555</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.195E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.079E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.8522843,-11.9246699,-2.9276144,1.7449874,0.601539,-2.2582958</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H15Br1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3368899 -0.7830692 0.1711358</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="-2.47051877"
                        y3="3.02612673"
                        z3="-0.31590615">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001980 -0.000007373 -0.000001010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000019046 -0.000006802 0.000003373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001926 0.000009987 -0.000015455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007166 -0.000002666 -0.000008509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003002 0.000005535 -0.000003608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005388 -0.000003567 0.000001642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002159 -0.000008795 0.000000666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006474 0.000000684 0.000004266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000020574 0.000000365 -0.000002518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005011 -0.000001982 -0.000002068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006339 -0.000000557 0.000003697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000544 -0.000003749 0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000155 -0.000006215 0.000001141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003287 -0.000003509 -0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000296 -0.000009105 0.000005130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017652 0.000014753 -0.000007884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006552 -0.000002923 0.000002413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000862 0.000006694 0.000013911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006893 0.000005017 0.000003707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004825 -0.000000877 0.000015820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001054 -0.000000686 0.000001287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000005851 -0.000000189 -0.000003268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002933 0.000001644 -0.000004469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001348 -0.000001286 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002172 -0.000006497 0.000001406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000098 0.000007286 -0.000001854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003668 0.000003408 -0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002802 -0.000003434 0.000001186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000325 -0.000008696 0.000002688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002764 -0.000007680 0.000002619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001249 0.000001059 -0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001675 0.000006366 0.000002860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001210 0.000007465 -0.000004234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000002345 0.000006294 -0.000006823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003634 0.000010031 -0.000002112</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.36436424"
                        y3="1.31038778"
                        z3="0.70819437"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.18375646"
                        y3="0.050863"
                        z3="-0.0898461"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.60160305"
                        y3="-1.65899662"
                        z3="0.06528365"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70844175"
                        y3="0.17790318"
                        z3="0.07784066"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.11884522"
                        y3="-0.26139965"
                        z3="-0.14609139"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.23800121"
                        y3="1.51884397"
                        z3="-0.00376442"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.72833656"
                        y3="-0.80464643"
                        z3="0.39489169"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04431398"
                        y3="0.8481783"
                        z3="0.5161923"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10848522"
                        y3="1.8631853"
                        z3="0.20809504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.63101967"
                        y3="-0.50044322"
                        z3="0.60949033"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.75102118"
                        y3="-1.10492733"
                        z3="0.80730884"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.83597271"
                        y3="0.08991985"
                        z3="-1.32117602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.06596792"
                        y3="-1.57567613"
                        z3="0.59943784"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.14979303"
                        y3="-0.38183967"
                        z3="-1.53027264"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33007398"
                        y3="0.42714085"
                        z3="1.38115768"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.771911"
                        y3="-1.21480184"
                        z3="-0.57108898"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.0212064"
                        y3="-0.52422223"
                        z3="0.39685427"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.96040647"
                        y3="-0.74490356"
                        z3="-1.09911111"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.91578018"
                        y3="-1.7143177"
                        z3="-0.39927548"/>
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                        id="a21"
                        x3="-1.04846507"
                        y3="-1.85145329"
                        z3="0.43365075"/>
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                        id="a22"
                        x3="0.44649449"
                        y3="2.90115798"
                        z3="0.16317836"/>
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                        id="a23"
                        x3="1.34946785"
                        y3="-1.30616688"
                        z3="0.78467318"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.21507912"
                        y3="-1.37115598"
                        z3="1.72591712"/>
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                        x3="-3.35884331"
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                        z3="-2.07721215"/>
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                        x3="4.07356568"
                        y3="1.11053307"
                        z3="1.81677632"/>
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                        id="a27"
                        x3="2.83327278"
                        y3="-0.16564448"
                        z3="2.17066158"/>
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                        id="a28"
                        x3="-5.53981974"
                        y3="-2.21600517"
                        z3="1.35192929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68544793"
                        y3="-0.10363922"
                        z3="-2.44487122"/>
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                        id="a30"
                        x3="-6.79300034"
                        y3="-1.57724904"
                        z3="-0.73440151"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.24236599"
                        y3="-1.27874869"
                        z3="-1.74575751"/>
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                        id="a32"
                        x3="6.49420399"
                        y3="0.02754647"
                        z3="-1.67413395"/>
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                        id="a33"
                        x3="7.53811594"
                        y3="-2.22904685"
                        z3="-1.1543599"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.58776067"
                        y3="-1.17704944"
                        z3="0.291783"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.3568068"
                        y3="-2.48016069"
                        z3="0.16385123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.07339999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000230827</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H15BrO3)]</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="-2.47052"
                        y3="3.02613"
                        z3="-0.31591"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.36436"
                        y3="1.31039"
                        z3="0.70819"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.18376"
                        y3="0.05086"
                        z3="-0.08985"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.6016"
                        y3="-1.6590"
                        z3="0.06528"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70844"
                        y3="0.1779"
                        z3="0.07784"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.11884"
                        y3="-0.2614"
                        z3="-0.14609"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2380"
                        y3="1.51884"
                        z3="-0.00376"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.72834"
                        y3="-0.80465"
                        z3="0.39489"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04431"
                        y3="0.84818"
                        z3="0.51619"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.10849"
                        y3="1.86319"
                        z3="0.2081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.63102"
                        y3="-0.50044"
                        z3="0.60949"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.75102"
                        y3="-1.10493"
                        z3="0.80731"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.83597"
                        y3="0.08992"
                        z3="-1.32118"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.06597"
                        y3="-1.57568"
                        z3="0.59944"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.14979"
                        y3="-0.38184"
                        z3="-1.53027"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33007"
                        y3="0.42714"
                        z3="1.38116"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.77191"
                        y3="-1.2148"
                        z3="-0.57109"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.02121"
                        y3="-0.52422"
                        z3="0.39685"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.96041"
                        y3="-0.7449"
                        z3="-1.09911"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.91578"
                        y3="-1.71432"
                        z3="-0.39928"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.04846"
                        y3="-1.85145"
                        z3="0.43365"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.44649"
                        y3="2.90116"
                        z3="0.16318"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.34947"
                        y3="-1.30617"
                        z3="0.78467"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.21508"
                        y3="-1.37116"
                        z3="1.72592"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.35884"
                        y3="0.72151"
                        z3="-2.07721"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.07357"
                        y3="1.11053"
                        z3="1.81678"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.83327"
                        y3="-0.16564"
                        z3="2.17066"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.53982"
                        y3="-2.21601"
                        z3="1.35193"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68545"
                        y3="-0.10364"
                        z3="-2.44487"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.7930"
                        y3="-1.57725"
                        z3="-0.7344"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.24237"
                        y3="-1.27875"
                        z3="-1.74576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.4942"
                        y3="0.02755"
                        z3="-1.67413"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.53812"
                        y3="-2.22905"
                        z3="-1.15436"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.58776"
                        y3="-1.17705"
                        z3="0.29178"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.35681"
                        y3="-2.48016"
                        z3="0.16385"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <formula concise="C16H15BrO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.07339999999976</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/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/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-2058.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=000230827-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000230827</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000186 0.000056 0.093575 0.029082</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.614342e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1355.9198792728</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">231</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">535</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">231</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-2.470519"
                                 y3="3.026127"
                                 z3="-0.315906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.364364"
                                 y3="1.310388"
                                 z3="0.708194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.183756"
                                 y3="0.050863"
                                 z3="-0.089846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.601603"
                                 y3="-1.658997"
                                 z3="0.065284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.708442"
                                 y3="0.177903"
                                 z3="0.077841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.118845"
                                 y3="-0.2614"
                                 z3="-0.146091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.238001"
                                 y3="1.518844"
                                 z3="-0.003764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.728337"
                                 y3="-0.804646"
                                 z3="0.394892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.044314"
                                 y3="0.848178"
                                 z3="0.516192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.108485"
                                 y3="1.863185"
                                 z3="0.208095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.63102"
                                 y3="-0.500443"
                                 z3="0.60949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.751021"
                                 y3="-1.104927"
                                 z3="0.807309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.835973"
                                 y3="0.08992"
                                 z3="-1.321176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.065968"
                                 y3="-1.575676"
                                 z3="0.599438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.149793"
                                 y3="-0.38184"
                                 z3="-1.530273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.330074"
                                 y3="0.427141"
                                 z3="1.381158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.771911"
                                 y3="-1.214802"
                                 z3="-0.571089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.021206"
                                 y3="-0.524222"
                                 z3="0.396854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.960406"
                                 y3="-0.744904"
                                 z3="-1.099111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.91578"
                                 y3="-1.714318"
                                 z3="-0.399275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.048465"
                                 y3="-1.851453"
                                 z3="0.433651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.446494"
                                 y3="2.901158"
                                 z3="0.163178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.349468"
                                 y3="-1.306167"
                                 z3="0.784673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.215079"
                                 y3="-1.371156"
                                 z3="1.725917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.358843"
                                 y3="0.721508"
                                 z3="-2.077212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.073566"
                                 y3="1.110533"
                                 z3="1.816776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.833273"
                                 y3="-0.165644"
                                 z3="2.170662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.53982"
                                 y3="-2.216005"
                                 z3="1.351929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.685448"
                                 y3="-0.103639"
                                 z3="-2.444871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.7930"
                                 y3="-1.577249"
                                 z3="-0.734402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.242366"
                                 y3="-1.278749"
                                 z3="-1.745758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.494204"
                                 y3="0.027546"
                                 z3="-1.674134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.538116"
                                 y3="-2.229047"
                                 z3="-1.15436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.587761"
                                 y3="-1.177049"
                                 z3="0.291783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.356807"
                                 y3="-2.480161"
                                 z3="0.163851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.07339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 5.231504 0.000000 8.215304 3.189395 0.000000 7.678956 3.280448 2.334715 0.000000 2.974589 4.274063 6.895408 5.618802 0.000000 3.355145 5.767660 8.308661 6.867487 1.494112 0.000000 1.971912 3.677958 6.587969 5.790096 1.423410 2.593665 0.000000 4.267933 3.759831 5.993305 4.425713 1.423562 2.510440 2.411906 0.000000 4.217807 1.411749 4.258870 3.609567 2.866895 4.359091 2.434976 2.426692 0.000000 2.877199 2.375852 5.397375 4.962664 2.481605 3.880073 1.405873 2.802229 1.414545 0.000000 4.786711 2.508652 4.639010 3.234621 2.493168 3.832692 2.819014 1.409412 1.413611 2.453752 0.000000 4.468434 6.575827 9.053783 7.410713 2.519902 1.421322 3.722537 3.065432 5.186001 4.905561 4.427959 0.000000 3.390626 6.637173 9.103472 7.765212 2.547818 1.420747 3.244512 3.660948 5.269542 4.587144 4.902043 2.442401 0.000000 5.361977 7.971890 10.400845 8.684414 3.823622 2.464634 4.959157 4.410371 6.574005 6.225261 5.797577 1.412055 2.824156 0.000000 4.501937 8.021030 10.442428 8.986872 3.839562 2.460735 4.609224 4.840899 6.638368 5.975914 6.165262 2.818458 1.411525 2.442937 0.000000 6.578878 1.471598 2.396158 2.481375 5.210317 6.662967 4.896645 4.354391 2.479947 3.717114 2.956480 7.267630 7.666065 8.666942 9.002168 0.000000 5.380501 8.614646 11.039028 9.405586 4.344251 2.851028 5.324567 5.151600 7.204095 6.682828 6.549931 2.448683 2.452098 1.413761 1.414528 9.452691 0.000000 7.433404 2.491556 1.385324 1.254480 5.781316 7.165486 5.656313 4.757815 3.280184 4.587453 3.396931 7.804691 8.066230 9.150045 9.372370 1.533496 9.865037 0.000000 9.269012 4.519081 1.501681 2.784840 7.813323 9.141927 7.625051 6.853824 5.414340 6.538799 5.601913 9.903326 9.834393 11.187322 11.124488 3.800536 11.753590 2.459087 0.000000 10.515768 5.575905 2.492292 3.347035 8.842248 10.142424 8.780314 7.738910 6.471366 7.714058 6.479916 10.752109 10.940995 12.024098 12.191501 4.540163 12.698683 3.229351 1.530449 0.000000 5.135646 4.660474 6.537081 4.668604 2.163436 2.674106 3.403845 1.095349 3.416803 3.897171 2.162595 2.828556 3.823421 4.030368 4.778876 5.026068 4.870910 5.240655 7.259345 8.008856 0.000000 2.958733 2.550650 5.534424 5.546108 3.473780 4.775883 2.185448 3.894471 2.167195 1.092545 3.435714 5.838044 5.333469 7.114745 6.705541 3.989896 7.493253 4.956450 6.729812 7.966846 4.989526 0.000000 5.879825 2.807530 4.160298 2.390423 3.471727 4.682273 3.911178 2.172723 2.192351 3.452140 1.093640 5.104508 5.768228 6.423766 6.960873 2.698694 7.249860 2.810698 5.012425 5.705449 2.484076 4.347781 0.000000 4.905049 6.273486 8.709740 7.021945 2.717663 2.178356 3.905475 2.876881 4.952909 4.879633 4.098418 1.096336 3.435845 2.176367 3.914670 6.796452 3.440650 7.405912 9.620941 10.357051 2.568045 5.839686 4.661036 0.000000 3.033577 6.392211 8.796328 7.661912 2.768318 2.180123 3.071303 3.919184 5.111710 4.306787 4.962916 3.436587 1.094599 3.918646 2.173481 7.535820 3.441017 7.882764 9.484485 10.691894 4.273454 4.924511 5.871119 4.343236 0.000000 7.144430 2.047014 2.447576 3.310705 6.109444 7.580622 5.629727 5.361710 3.307071 4.344676 3.987970 8.194599 8.570251 9.603578 9.924730 1.099804 10.394349 2.165951 3.937665 4.579175 6.076314 4.369940 3.785021 7.700090 8.399713 0.000000 6.670879 2.130108 3.268263 2.693149 5.012494 6.387818 4.913339 4.030726 2.639220 3.923300 2.720159 6.789250 7.532403 8.176487 8.801875 1.105225 9.092146 2.164754 4.561351 5.066540 4.574609 4.374012 2.328827 6.183334 7.561334 1.814439 0.000000 6.299383 8.679053 11.054976 9.248315 4.693991 3.453356 5.855992 5.104726 7.310164 7.060559 6.447762 2.175065 3.919933 1.095810 3.438513 9.255382 2.180429 9.756409 11.850187 12.588105 4.598739 7.964574 6.972222 2.501611 5.014444 10.183277 8.659272 0.000000 4.966256 8.760181 11.122482 9.745221 4.718042 3.449164 5.326466 5.755746 7.413740 6.669054 7.027399 3.914238 2.172720 3.437800 1.095815 9.808153 2.180188 10.122817 11.740878 12.867389 5.730825 7.309681 7.833650 5.010469 2.495823 10.717938 9.688942 4.347297 0.000000 6.328511 9.709626 12.104085 10.425639 5.439947 3.946769 6.401378 6.217102 8.298805 7.768873 7.621130 3.442905 3.444962 2.182148 2.182325 10.534220 1.095747 10.924086 12.785741 13.713561 5.868494 8.559910 8.287392 4.347087 4.345211 11.481069 10.153677 2.516197 2.514737 0.000000 8.947906 4.583493 2.124464 2.473169 7.332195 8.573435 7.270229 6.360539 5.221482 6.328193 5.236169 9.350368 9.190743 10.575909 10.433017 4.042836 11.076924 2.579017 1.103958 2.191586 6.682243 6.641991 4.643112 9.142726 8.836950 4.445943 4.730864 11.257426 11.013027 12.081473 0.000000 9.550002 4.937282 2.056158 3.773214 8.389006 9.738024 8.049913 7.559002 5.930621 6.905778 6.314320 10.602108 10.336393 11.890207 11.652080 4.416583 12.378114 3.272485 1.101032 2.199337 8.053897 6.943209 5.856008 10.382047 9.885676 4.383925 5.312457 12.609850 12.204719 13.416715 1.810700 0.000000 11.335459 6.539451 3.445895 4.160363 9.633824 10.883890 9.612013 8.530143 7.377637 8.590813 7.335340 11.513314 11.609278 12.742277 12.827179 5.584962 13.361352 4.204920 2.166772 1.105623 8.740351 8.851328 6.550643 11.165266 11.327010 5.655400 6.119555 13.315933 13.455312 14.352076 2.554072 2.540104 0.000000 10.918103 5.800398 2.726288 4.021571 9.396864 10.754606 9.233053 8.325071 6.853364 8.074007 6.996783 11.350724 11.606401 12.663744 12.891762 4.678468 13.387562 3.627332 2.183946 1.103530 8.663680 8.224719 6.259066 10.899347 11.359789 4.461861 5.211361 13.211235 13.594836 14.422881 3.108503 2.551812 1.788992 0.000000 10.414944 5.532104 2.801159 2.876660 8.492405 9.736886 8.584943 7.284229 6.278899 7.609740 6.074744 10.221228 10.616185 11.466805 11.818412 4.369823 12.216672 3.055326 2.182504 1.102759 7.436808 7.993147 5.180456 9.761708 10.472197 4.564913 4.669001 11.958722 12.548673 13.211341 2.516342 3.112179 1.787800 1.797141 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H15BrO3</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="2.624244"
                                 y3="2.293961"
                                 z3="0.143504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.431209"
                                 y3="1.225542"
                                 z3="-0.674732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.360772"
                                 y3="0.365231"
                                 z3="0.247094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.02713"
                                 y3="-1.542683"
                                 z3="0.067769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.475728"
                                 y3="-0.432096"
                                 z3="-0.169062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.822636"
                                 y3="-1.052753"
                                 z3="0.012575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.191257"
                                 y3="0.960682"
                                 z3="-0.095969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.362335"
                                 y3="-1.279192"
                                 z3="-0.432339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.178042"
                                 y3="0.593814"
                                 z3="-0.521339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.104522"
                                 y3="1.478865"
                                 z3="-0.266039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.951634"
                                 y3="-0.799101"
                                 z3="-0.60393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.300393"
                                 y3="-1.986352"
                                 z3="-0.946746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.624155"
                                 y3="-0.784102"
                                 z3="1.154467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.547971"
                                 y3="-2.625639"
                                 z3="-0.777155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.870529"
                                 y3="-1.424223"
                                 z3="1.325343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.530632"
                                 y3="0.469978"
                                 z3="-1.296016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.33951"
                                 y3="-2.34609"
                                 z3="0.360403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.304339"
                                 y3="-0.366738"
                                 z3="-0.26991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.197534"
                                 y3="-0.305526"
                                 z3="1.298266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-7.2992"
                                 y3="-1.14823"
                                 z3="0.651385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.538684"
                                 y3="-2.359822"
                                 z3="-0.46279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.299522"
                                 y3="2.553216"
                                 z3="-0.22863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.776986"
                                 y3="-1.503963"
                                 z3="-0.738132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.699361"
                                 y3="-2.191327"
                                 z3="-1.840446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.264282"
                                 y3="-0.083981"
                                 z3="1.915038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.192599"
                                 y3="1.240461"
                                 z3="-1.717587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.147385"
                                 y3="-0.194786"
                                 z3="-2.091461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.903569"
                                 y3="-3.333935"
                                 z3="-1.533902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.472717"
                                 y3="-1.207403"
                                 z3="2.214821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.30877"
                                 y3="-2.839412"
                                 z3="0.493931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.532882"
                                 y3="-0.921484"
                                 z3="1.928787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.601658"
                                 y3="0.539237"
                                 z3="1.877343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.955388"
                                 y3="-1.564647"
                                 z3="1.437779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.919465"
                                 y3="-0.53565"
                                 z3="-0.025221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.868813"
                                 y3="-1.989644"
                                 z3="0.083171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H15BrO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.07339999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4983947 0.1074017 0.0934703</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= 11175 NPrTT= 56730 LenC2= 9200 LenP2D= 29227.</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= 231 RedAO= T EigKep= 5.67D-04 NBF= 231</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 231 1.00D-06 EigRej= -1.00D+00 NBFU= 231</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= 219 219 219 219 219 MxSgAt= 35 MxSgA2= 35.</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">-856.326825877429</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.300644864860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026181012569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.490121020245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189476155385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.010143048351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.479977971895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.610875597519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.600732549169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.647067573646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036191976126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649537245235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002469671590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649607510116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070264881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649614698905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007188789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649618154228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003455322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649618247212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649618266788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649618270155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649618270379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649618270376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-856.649618270400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-856.649618270</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.435916708748e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.703646613604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.647485445186e+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=365451529.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      181855 IEndB=      181855 NGot=   939524096 MDV=   580316036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   580316036 LenY=   580262234</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=  26796 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523511 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=365280262.</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= 26796 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 5.24D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.38D+02 3.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 6.02D-01 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 4.23D-04 1.63D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 6.87D-08 2.37D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.49D-12 2.29D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.64D-15 3.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.48D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 518 with 108 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 206.98 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">303.077 -21.845 187.132 17.826 13.578 130.727</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">474.249 -50.853 379.421 49.190 45.206 234.858</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">PT2560S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-14T14:58:42.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.82376 -18.80942 -18.78024 -10.04602 -9.98106 -9.97732 -9.96899 -9.96539 -9.92790 -9.91908 -9.91792 -9.91776 -9.91254 -9.90592 -9.90557 -9.90524 -9.90520 -9.90492 -9.90422 -1.02634 -0.98162 -0.94820 -0.80498 -0.77397 -0.74683 -0.72860 -0.71064 -0.68538 -0.67364 -0.67208 -0.64789 -0.60179 -0.56709 -0.56053 -0.54005 -0.52938 -0.51294 -0.49424 -0.47279 -0.46580 -0.45130 -0.43491 -0.42863 -0.41802 -0.41126 -0.39954 -0.39882 -0.39367 -0.38858 -0.37963 -0.37211 -0.37062 -0.35729 -0.35617 -0.34989 -0.33675 -0.33209 -0.32102 -0.31231 -0.30449 -0.30281 -0.29999 -0.29282 -0.27334 -0.26904 -0.25121 -0.24724 -0.22843 -0.22349 -0.22106 -0.19690</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="160">-0.07993 -0.05657 -0.05090 -0.04403 -0.03545 -0.01647 0.03630 0.04908 0.05302 0.05772 0.06745 0.08337 0.08680 0.09344 0.10106 0.10334 0.10870 0.11367 0.12705 0.13370 0.13490 0.14205 0.14521 0.14748 0.15048 0.15980 0.16718 0.17156 0.17705 0.18266 0.18355 0.18827 0.20739 0.21088 0.21405 0.21998 0.22920 0.24048 0.24424 0.24931 0.25967 0.26811 0.27376 0.27680 0.28698 0.29081 0.29478 0.29714 0.30668 0.30873 0.31420 0.33091 0.33745 0.34203 0.34707 0.35357 0.35470 0.36478 0.37157 0.37627 0.38089 0.38159 0.38349 0.39270 0.39515 0.39778 0.40546 0.41163 0.41947 0.42837 0.42966 0.43455 0.44221 0.44831 0.45246 0.45561 0.46736 0.47439 0.48619 0.49370 0.50202 0.51056 0.51578 0.53413 0.56401 0.56945 0.59777 0.60933 0.61644 0.62390 0.62935 0.63478 0.65369 0.66084 0.67612 0.69192 0.72798 0.74077 0.77540 0.77904 0.79489 0.79951 0.81915 0.82570 0.84268 0.86131 0.87446 0.89209 0.90665 0.91706 0.92092 0.93101 0.94817 0.98206 0.98521 1.00786 1.02134 1.04232 1.05203 1.06409 1.07501 1.08993 1.09763 1.10250 1.10692 1.12186 1.16556 1.17109 1.19610 1.23608 1.24755 1.28220 1.30624 1.33571 1.37787 1.45512 1.49531 1.64956 1.68594 1.78950 7.91127 22.25624 22.36339 22.42172 22.47068 22.52304 22.55326 22.55637 22.56966 22.59666 22.60093 22.64391 22.67632 22.69286 22.70556 22.77792 22.78662 41.48546 41.51078 41.54525</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">Br O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.009933 -0.259505 -0.246440 -0.243497 0.426140 0.313829 -0.386589 -0.385512 0.352131 -0.361352 -0.360790 -0.394293 -0.380818 -0.232232 -0.223673 -0.412169 -0.241047 0.294333 -0.264235 -0.661575 0.255437 0.274702 0.284497 0.244926 0.258849 0.258610 0.227075 0.225424 0.226601 0.229025 0.238792 0.231330 0.223377 0.229676 0.249039</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">Br O O O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.009933 -0.259505 -0.246440 -0.243497 0.426140 0.313829 -0.386589 -0.130075 0.352131 -0.086650 -0.076293 -0.149366 -0.121969 -0.006808 0.002928 0.073516 -0.012022 0.294333 0.205887 0.040517</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">-1.43457879e+00 -5.99913003e-01 -1.08454349e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.03077011e+02 -2.18451761e+01 1.87132490e+02 1.78257502e+01 1.35784471e+01 1.30726569e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3070 -2.3901 -0.0003 0.0002 0.0007 4.1822 7.3132 30.7442 31.5762</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">5.7916 30.7360 31.5252 49.0240 58.7795 76.5474 84.7681 100.0045 131.4740 143.3998 167.7117 196.2097 215.5000 225.8998 251.6406 284.9589 304.7742 348.8339 383.9248 405.0033 407.8494 437.4930 459.5769 494.5916 532.9477 558.2458 584.5409 593.2018 615.5709 659.3161 688.2832 704.9948 714.9584 727.6186 761.4755 769.3678 808.6168 814.1068 829.1870 852.2342 874.2870 891.7593 920.9234 951.4579 973.7847 976.5494 985.1364 989.2119 991.9961 994.4546 1019.2675 1026.2749 1056.6325 1080.8600 1095.7475 1147.0205 1157.4721 1172.5781 1181.9567 1191.6320 1198.9531 1256.0975 1262.8887 1278.5401 1288.0569 1313.8588 1343.2872 1352.6223 1364.3100 1372.7837 1392.3525 1402.8463 1433.5757 1454.8940 1457.3577 1462.8596 1464.1665 1484.0863 1497.3214 1552.9791 1584.7221 1604.3960 1612.1259 1629.8915 2995.3190 3023.4893 3034.6928 3090.7871 3097.3962 3122.2148 3122.7299 3124.4798 3130.0988 3141.5691 3143.4393 3154.6359 3166.8606 3167.2522 3180.1867</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">4.9423 4.6506 4.7557 4.3022 4.7157 4.9437 5.3920 4.2902 8.1175 5.1013 4.9815 2.4083 1.9128 6.3873 5.4704 3.3044 3.8441 4.9488 3.0170 3.6980 3.6159 3.5436 3.7049 4.3022 4.1922 4.9399 4.5619 3.8028 6.1160 7.3405 5.9026 1.7524 3.5016 4.9669 3.2007 1.9397 2.7621 1.9294 1.3975 1.2434 1.5056 3.6599 1.4030 1.3936 3.0861 1.7930 5.3258 5.4252 2.1848 1.3401 2.9986 2.4466 2.0015 1.6216 2.1646 1.8597 1.6621 1.0522 1.8090 1.1273 2.7485 1.6963 1.2821 1.1462 2.5545 1.4774 3.1146 1.2338 1.3330 7.2733 1.2316 3.9208 2.3185 1.1088 1.0954 2.1847 1.0485 1.0522 2.9371 7.3486 6.0861 6.8111 6.1414 8.8896 1.0360 1.0615 1.0599 1.0975 1.1027 1.1033 1.0849 1.1068 1.0878 1.0899 1.0919 1.0961 1.0994 1.0977 1.0928</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0001 0.0026 0.0028 0.0061 0.0096 0.0171 0.0228 0.0253 0.0827 0.0618 0.0826 0.0546 0.0523 0.1920 0.2041 0.1581 0.2104 0.3548 0.2620 0.3574 0.3544 0.3996 0.4610 0.6201 0.7016 0.9070 0.9184 0.7884 1.3654 1.8800 1.6475 0.5132 1.0546 1.5493 1.0935 0.6765 1.0641 0.7534 0.5661 0.5321 0.6781 1.7148 0.7011 0.7433 1.7242 1.0074 3.0453 3.1279 1.2667 0.7808 1.8354 1.5183 1.3166 1.1162 1.5313 1.4415 1.3119 0.8524 1.4890 0.9431 2.3279 1.5769 1.2047 1.1040 2.4970 1.5026 3.3113 1.3300 1.4618 8.0758 1.4067 4.5461 2.8074 1.3829 1.3708 2.7545 1.3244 1.3654 3.8797 10.4421 9.0053 10.3298 9.4041 13.9140 5.4765 5.7171 5.7512 6.1770 6.2330 6.3367 6.2331 6.3659 6.2793 6.3376 6.3566 6.4267 6.4964 6.4876 6.5117</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">1.0716 0.2221 0.5455 0.0360 0.8784 0.2840 2.0424 0.2876 0.6861 0.8169 0.3843 1.4346 3.5042 3.4025 2.0343 8.4842 15.2171 3.8332 6.4237 0.7341 0.2075 0.9325 11.7567 3.9016 14.6302 22.3140 16.1987 4.8948 0.1285 3.8285 0.3631 49.9597 6.8725 11.9240 9.9924 49.3822 39.9264 5.6023 34.0949 0.4562 33.5678 10.4977 0.4331 3.1255 121.4155 43.3002 15.1525 7.2940 16.4572 0.5176 154.1621 1.8340 7.4509 8.5410 20.8368 149.8260 14.5282 0.0860 236.9101 2.5990 24.5963 9.2266 134.3496 26.9385 11.9332 6.3693 28.8762 0.5550 3.7086 0.2737 24.4000 4.7758 7.0433 14.8403 9.6416 175.1051 21.4298 12.8185 33.2445 24.8811 3.6379 136.7557 5.4457 172.2718 19.2706 31.8578 23.9446 30.5988 1.9440 6.7650 3.4674 31.0561 2.2127 13.5641 18.7914 34.2289 8.0760 12.8277 0.6084</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.216366</scalar>
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-856.380909</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-856.361731</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-856.360787</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-856.433252</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">71.064</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">152.515</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.965</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.978</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.960</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.777</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.924</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.910</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.817</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.578</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.295927</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.088840</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.322656</scalar>
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                  </module>
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                        y3="0.848178"
                        z3="0.516192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.108485"
                        y3="1.863185"
                        z3="0.208095"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.63102"
                        y3="-0.500443"
                        z3="0.60949"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.751021"
                        y3="-1.104927"
                        z3="0.807309"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.835973"
                        y3="0.08992"
                        z3="-1.321176"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.065968"
                        y3="-1.575676"
                        z3="0.599438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.149793"
                        y3="-0.38184"
                        z3="-1.530273"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.330074"
                        y3="0.427141"
                        z3="1.381158"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.771911"
                        y3="-1.214802"
                        z3="-0.571089"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.021206"
                        y3="-0.524222"
                        z3="0.396854"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.960406"
                        y3="-0.744904"
                        z3="-1.099111"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.91578"
                        y3="-1.714318"
                        z3="-0.399275"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.048465"
                        y3="-1.851453"
                        z3="0.433651"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.446494"
                        y3="2.901158"
                        z3="0.163178"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.349468"
                        y3="-1.306167"
                        z3="0.784673"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.215079"
                        y3="-1.371156"
                        z3="1.725917"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.358843"
                        y3="0.721508"
                        z3="-2.077212"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.073566"
                        y3="1.110533"
                        z3="1.816776"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.833273"
                        y3="-0.165644"
                        z3="2.170662"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.53982"
                        y3="-2.216005"
                        z3="1.351929"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.685448"
                        y3="-0.103639"
                        z3="-2.444871"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.7930"
                        y3="-1.577249"
                        z3="-0.734402"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.242366"
                        y3="-1.278749"
                        z3="-1.745758"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.494204"
                        y3="0.027546"
                        z3="-1.674134"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.538116"
                        y3="-2.229047"
                        z3="-1.15436"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.587761"
                        y3="-1.177049"
                        z3="0.291783"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.356807"
                        y3="-2.480161"
                        z3="0.163851"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.07339999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H15BrO3/c1-2-19-16(18)11-20-13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,14,15,12,13,11,8,10,16,6,9,5,7,18,1,4,3,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35BrOOO1C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s5;s2;s7s9;s8s9;s6;s6;s12;s13;s2;s14s15;s3s4s16;s3;s19;s8;s10;s11;s12;s13;s16;s16;s14;s15;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
