<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233003</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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="2.43552"
                        y3="1.37659"
                        z3="-0.94728"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.29946"
                        y3="0.3033"
                        z3="-1.01118"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.3228"
                        y3="-1.30343"
                        z3="0.28781"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.45127"
                        y3="-0.30998"
                        z3="2.17459"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.10191"
                        y3="-0.85984"
                        z3="0.34877"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20296"
                        y3="-0.43175"
                        z3="0.93795"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.48462"
                        y3="0.98849"
                        z3="0.50319"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.27094"
                        y3="-1.38307"
                        z3="0.45951"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.46762"
                        y3="1.27433"
                        z3="-0.45234"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.23056"
                        y3="-0.98169"
                        z3="-0.48068"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.2600"
                        y3="2.06146"
                        z3="1.02055"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.32543"
                        y3="-2.70671"
                        z3="0.92597"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.71005"
                        y3="2.57202"
                        z3="-0.92976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.21944"
                        y3="-1.84931"
                        z3="-0.97402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.03797"
                        y3="3.35982"
                        z3="0.56073"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.30009"
                        y3="-3.58471"
                        z3="0.45345"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.93938"
                        y3="3.61171"
                        z3="-0.41463"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.24104"
                        y3="-3.15676"
                        z3="-0.49686"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.27531"
                        y3="-0.75571"
                        z3="1.06255"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.43992"
                        y3="-0.40679"
                        z3="0.08088"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.15977"
                        y3="0.45666"
                        z3="-1.14209"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.11739"
                        y3="-0.47135"
                        z3="2.06278"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.10668"
                        y3="-1.21392"
                        z3="-0.60816"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.02266"
                        y3="1.86555"
                        z3="1.78279"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.59183"
                        y3="-3.04615"
                        z3="1.6598"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.48103"
                        y3="2.74084"
                        z3="-1.67821"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.93968"
                        y3="-1.48945"
                        z3="-1.70587"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.62649"
                        y3="4.18374"
                        z3="0.96123"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.33295"
                        y3="-4.60869"
                        z3="0.82125"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.10031"
                        y3="4.63024"
                        z3="-0.76942"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9968"
                        y3="-3.85332"
                        z3="-0.8619"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.27814"
                        y3="-1.11051"
                        z3="-0.09268"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.6218"
                        y3="0.18437"
                        z3="0.99982"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.93829"
                        y3="1.22399"
                        z3="-1.28998"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.08763"
                        y3="-0.15237"
                        z3="-2.06126"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C16H14BrNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.0800999999998</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/C16H14BrNO3/c17-9-10-20-16(19)18-15-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)15/h1-8,15,18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/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-13743.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=000233003.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">000233003</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 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">21 9 10 19 20 19 6 19 23 7 8 22 9 11 10 12 13 14 15 24 16 25 17 26 18 27 17 28 18 29 30 31 21 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.964 1.3954 1.3919 1.4133 1.4473 1.2109 1.4944 1.3774 1.0203 1.5118 1.5081 1.1288 1.4004 1.4048 1.4021 1.4045 1.4038 1.405 1.3952 1.0959 1.3943 1.0917 1.3929 1.0877 1.392 1.088 1.4036 1.0888 1.4041 1.0885 1.0905 1.0907 1.5231 1.1081 1.1077 1.1031 1.105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 19 6 6 19 5 5 5 7 7 8 6 6 9 6 6 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 4 3 3 3 21 21 32 1 1 1 20 20 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 20 19 23 23 7 8 22 8 22 22 9 11 11 10 12 12 7 13 13 8 14 14 15 24 24 16 25 25 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 4 5 5 21 32 33 32 33 33 20 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">117.4054 114.2266 121.1922 118.2463 120.5475 108.568 108.2139 108.46 111.6806 109.4915 110.3459 121.25 120.8565 117.8707 121.1183 121.1039 117.7713 123.3454 113.8365 122.8171 123.6231 113.6671 122.7097 120.3362 119.2415 120.4202 120.5318 119.353 120.114 117.9478 119.9928 122.0594 118.0715 119.8576 122.0707 120.4545 119.7981 119.7474 120.3895 119.9307 119.6798 120.5513 119.6821 119.7661 120.5224 119.7275 119.7498 122.5728 108.5439 128.868 108.9077 102.2872 109.8008 111.9254 113.1902 110.1605 110.3277 107.8843 106.4608 111.8512 111.5605 108.5394</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">10 10 9 9 20 20 19 19 19 19 19 19 23 23 23 6 6 23 23 5 5 8 8 22 22 5 5 7 7 22 22 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 2 2 7 7 2 2 8 8 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 3 3 3 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">9 9 10 10 19 19 20 20 20 6 6 6 6 6 6 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">7 13 8 14 4 5 21 32 33 7 8 22 7 8 22 3 4 3 4 9 11 9 11 9 11 10 12 10 12 10 12 2 13 2 13 15 24 15 24 2 14 2 14 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 1 34 35 1 34 35 1 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">6.8939 -172.7504 -7.9157 171.9763 -55.9922 125.3148 -86.7544 154.6547 37.6982 95.0802 -143.5332 -23.8157 -83.5686 37.8179 157.5355 176.6332 -1.9521 -4.7489 176.6658 107.0197 -71.2068 -12.2142 169.5593 -134.7358 47.0377 -108.1799 70.8632 11.2635 -169.6934 133.2949 -47.662 3.7131 -176.674 -178.0091 1.6037 176.6735 -2.8089 -1.6113 178.9062 -1.7324 178.3852 179.1936 -0.6889 -178.5794 1.0376 0.4948 -179.8882 179.1368 -0.794 -0.5096 179.5596 -179.5565 0.3069 0.3367 -179.8 0.5785 -179.4404 -179.9452 0.0359 0.03 179.9643 -179.5841 0.3502 -0.5927 179.677 179.3366 -0.3938 0.2166 -179.9702 -179.6435 0.1697 0.5589 -179.7109 -179.4221 0.308 -0.398 179.7889 179.6676 -0.1456 54.5757 174.6683 -63.5426 166.9317 -72.9756 48.8134 -67.8554 52.2373 174.0263</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">197</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= 11781 NPrTT= 60153 LenC2= 10624 LenP2D= 34541.</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= 239 RedAO= T EigKep= 5.36D-04 NBF= 239</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239</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 14 out of a maximum of 197</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">0.00095 0.00310 0.00464 0.00722 0.00940 0.01387 0.01503 0.01610 0.01727 0.01863 0.02007 0.02015 0.02070 0.02071 0.02072 0.02074 0.02098 0.02102 0.02108 0.02109 0.02114 0.02118 0.02136 0.02142 0.02384 0.04800 0.05195 0.05444 0.05865 0.06370 0.06536 0.06822 0.06919 0.11352 0.13970 0.15150 0.15671 0.15984 0.15996 0.15997 0.15999 0.16000 0.16000 0.16005 0.16016 0.16026 0.16183 0.16744 0.20723 0.21957 0.21997 0.22028 0.22180 0.22601 0.22816 0.24123 0.24441 0.24651 0.24964 0.25155 0.25609 0.25900 0.29318 0.30581 0.31131 0.31252 0.32084 0.32856 0.32956 0.33130 0.33430 0.33784 0.34146 0.34614 0.34740 0.34780 0.34959 0.35018 0.35042 0.35067 0.38855 0.38999 0.41216 0.41536 0.41592 0.44011 0.44255 0.44385 0.44919 0.45120 0.45721 0.45878 0.45982 0.46223 0.46537 0.47300 0.49604 0.52608 0.86016</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.44001875D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00140427 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000067 0.00000034</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="187">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="187">3.82974 2.67159 2.66738 2.68050 2.78676 2.37830 2.80755 2.59186 1.93078 2.88770 2.88427 2.09185 2.67319 2.67828 2.67464 2.67780 2.66897 2.67005 2.66204 2.07226 2.66206 2.07201 2.66022 2.06736 2.65958 2.06733 2.67981 2.06858 2.67996 2.06869 2.06966 2.06966 2.87507 2.09409 2.08648 2.08161 2.07875 2.06646 2.02523 2.12912 2.08348 2.06775 1.93904 1.93213 1.81231 1.95252 1.90675 1.91586 2.12639 2.09915 2.05752 2.12561 2.10103 2.05648 2.14329 2.01415 2.12574 2.14530 2.01367 2.12420 2.11589 2.07058 2.09669 2.11841 2.06815 2.09660 2.08173 2.07483 2.12662 2.08353 2.07325 2.12639 2.08913 2.09534 2.09872 2.08763 2.09702 2.09854 2.09629 2.08846 2.09843 2.09604 2.08858 2.09855 2.17162 1.90124 2.21024 1.91082 1.86670 1.90928 1.89839 1.96726 1.90867 1.95153 1.84121 1.83504 1.93901 1.95632 1.93497 0.05392 -3.08357 -0.05626 3.08072 -0.09305 3.06066 -2.21936 2.00978 -0.05564 1.91258 -2.19005 -0.13504 -1.14692 1.03364 3.08865 -3.12224 0.03181 -0.06202 3.09202 2.06053 -1.06383 -0.10851 3.05032 -2.23349 0.92534 -2.06661 1.06304 0.10629 -3.04725 2.22601 -0.92752 0.03418 -3.11178 -3.12425 0.01298 3.11706 -0.01653 -0.00797 -3.14156 -0.02962 3.11687 3.12362 -0.01308 -3.12231 0.01206 0.00780 -3.14101 3.12934 -0.00870 -0.00819 3.13695 -3.12879 0.00833 0.00826 -3.13781 -0.00165 -3.14140 3.13183 -0.00793 0.00214 -3.13878 -3.13212 0.01015 -0.00186 -3.14037 3.13607 -0.00244 0.00213 3.13911 -3.13485 0.00213 0.00668 -3.13802 -3.13676 0.00173 -0.00722 3.13901 3.13370 -0.00325 1.23184 -2.99936 -0.82379 -3.01725 -0.96526 1.21031 -0.89748 1.15450 -2.95311</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="187">-0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 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 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 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00000 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="187">0.00013 0.00000 -0.00002 -0.00001 0.00019 -0.00004 0.00002 0.00006 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00009 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00008 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00001 0.00003 -0.00008 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00013 0.00003 0.00001 0.00008 0.00006 -0.00005 0.00000 -0.00007 -0.00001 0.00002 0.00000 0.00005 -0.00018 -0.00021 0.00017 0.00017 0.00002 -0.00010 -0.00082 -0.00086 -0.00082 -0.00073 -0.00071 -0.00080 0.00017 0.00018 0.00010 0.00063 0.00051 -0.00026 -0.00038 0.00036 0.00026 0.00036 0.00026 0.00044 0.00034 -0.00039 -0.00032 -0.00037 -0.00030 -0.00038 -0.00032 -0.00011 -0.00008 -0.00001 0.00002 0.00008 0.00004 -0.00002 -0.00006 0.00012 0.00012 0.00006 0.00006 -0.00012 -0.00011 -0.00006 -0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00005 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00000 0.00010 0.00003 0.00011 0.00010 0.00003 0.00012 0.00013 0.00007 0.00015</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="187">-0.00004 -0.00001 -0.00001 -0.00002 0.00023 -0.00004 0.00000 0.00006 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00010 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00005 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 -0.00012 -0.00001 -0.00006 0.00009 0.00017 -0.00008 0.00004 -0.00010 -0.00008 0.00004 0.00006 0.00002 -0.00044 -0.00038 0.00032 0.00036 0.00005 -0.00007 -0.00077 -0.00081 -0.00068 -0.00172 -0.00169 -0.00172 -0.00026 -0.00023 -0.00025 0.00084 0.00072 -0.00062 -0.00074 0.00061 0.00049 0.00061 0.00049 0.00064 0.00053 -0.00076 -0.00059 -0.00072 -0.00055 -0.00076 -0.00059 -0.00005 -0.00012 0.00006 0.00000 0.00010 0.00003 -0.00002 -0.00008 0.00030 0.00025 0.00013 0.00008 -0.00021 -0.00026 -0.00005 -0.00009 -0.00005 -0.00006 0.00002 0.00000 -0.00009 -0.00005 -0.00005 -0.00001 0.00003 0.00001 0.00009 0.00008 -0.00002 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 0.00004 0.00004 0.00003 0.00007 0.00000 0.00010 0.00005 -0.00002 0.00008 0.00012 0.00005 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="187">3.82971 2.67158 2.66736 2.68048 2.78699 2.37826 2.80755 2.59192 1.93078 2.88770 2.88428 2.09187 2.67319 2.67827 2.67462 2.67779 2.66896 2.67005 2.66203 2.07226 2.66206 2.07200 2.66021 2.06736 2.65956 2.06733 2.67980 2.06857 2.67995 2.06868 2.06966 2.06966 2.87497 2.09410 2.08646 2.08163 2.07874 2.06646 2.02522 2.12905 2.08346 2.06774 1.93908 1.93209 1.81234 1.95253 1.90672 1.91584 2.12640 2.09916 2.05750 2.12564 2.10101 2.05648 2.14331 2.01411 2.12575 2.14532 2.01366 2.12420 2.11590 2.07063 2.09664 2.11841 2.06813 2.09662 2.08173 2.07482 2.12663 2.08353 2.07326 2.12639 2.08914 2.09532 2.09872 2.08763 2.09702 2.09853 2.09628 2.08848 2.09843 2.09604 2.08858 2.09855 2.17167 1.90125 2.21019 1.91070 1.86669 1.90922 1.89848 1.96743 1.90859 1.95158 1.84110 1.83496 1.93905 1.95639 1.93499 0.05347 -3.08396 -0.05594 3.08108 -0.09299 3.06059 -2.22013 2.00897 -0.05632 1.91086 -2.19174 -0.13676 -1.14717 1.03341 3.08839 -3.12140 0.03253 -0.06264 3.09128 2.06114 -1.06334 -0.10790 3.05081 -2.23284 0.92586 -2.06737 1.06245 0.10557 -3.04779 2.22525 -0.92811 0.03412 -3.11190 -3.12419 0.01297 3.11716 -0.01650 -0.00798 3.14154 -0.02933 3.11712 3.12375 -0.01299 -3.12253 0.01180 0.00775 -3.14110 3.12929 -0.00876 -0.00818 3.13695 -3.12888 0.00828 0.00821 -3.13782 -0.00162 -3.14139 3.13192 -0.00784 0.00212 -3.13878 -3.13209 0.01019 -0.00187 -3.14038 3.13608 -0.00243 0.00211 3.13910 -3.13491 0.00208 0.00666 -3.13803 -3.13676 0.00174 -0.00717 3.13905 3.13374 -0.00322 1.23191 -2.99936 -0.82368 -3.01719 -0.96529 1.21040 -0.89736 1.15455 -2.95295</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">0.000045 0.000006 0.006429 0.001404</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">-4.168785e-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="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">21 9 10 19 20 19 6 19 23 7 8 22 9 11 10 12 13 14 15 24 16 25 17 26 18 27 17 28 18 29 30 31 21 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">2.0266 1.4137 1.4115 1.4185 1.4747 1.2585 1.4857 1.3716 1.0217 1.5281 1.5263 1.107 1.4146 1.4173 1.4154 1.417 1.4124 1.4129 1.4087 1.0966 1.4087 1.0965 1.4077 1.094 1.4074 1.094 1.4181 1.0946 1.4182 1.0947 1.0952 1.0952 1.5214 1.1081 1.1041 1.1015 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 19 6 6 19 5 5 5 7 7 8 6 6 9 6 6 10 2 2 7 2 2 8 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 3 3 4 3 3 3 21 21 32 1 1 1 20 20 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">10 20 19 23 23 7 8 22 8 22 22 9 11 11 10 12 12 7 13 13 8 14 14 15 24 24 16 25 25 17 26 26 18 27 27 17 28 28 18 29 29 15 30 30 16 31 31 4 5 5 21 32 33 32 33 33 20 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">118.3992 116.0371 121.9895 119.3747 118.4734 111.0987 110.7027 103.838 111.8711 109.2486 109.771 121.8333 120.2722 117.8875 121.7886 120.3804 117.8277 122.8014 115.4023 121.7958 122.9169 115.3749 121.7076 121.2315 118.6354 120.1315 121.3762 118.4963 120.1262 119.2742 118.8792 121.8462 119.3777 118.7888 121.8331 119.6984 120.0539 120.2477 119.6122 120.1505 120.2372 120.1085 119.66 120.2312 120.0943 119.6669 120.2382 124.4249 108.9333 126.6377 109.4818 106.9539 109.3936 108.7696 112.7157 109.3588 111.8147 105.4934 105.1402 111.097 112.0891 110.8657</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">10 10 9 9 20 20 19 19 19 19 19 19 23 23 23 6 6 23 23 5 5 8 8 22 22 5 5 7 7 22 22 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 2 2 7 7 2 2 8 8 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 3 3 3 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">9 9 10 10 19 19 20 20 20 6 6 6 6 6 6 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">7 13 8 14 4 5 21 32 33 7 8 22 7 8 22 3 4 3 4 9 11 9 11 9 11 10 12 10 12 10 12 2 13 2 13 15 24 15 24 2 14 2 14 16 25 16 25 17 26 17 26 18 27 18 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 13 30 13 30 14 31 14 31 1 34 35 1 34 35 1 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">3.0891 -176.6756 -3.2237 176.5122 -5.3312 175.3629 -127.16 115.152 -3.1882 109.5829 -125.4807 -7.7373 -65.7135 59.223 176.9664 -178.8909 1.8226 -3.5537 177.1597 118.0596 -60.953 -6.2171 174.7702 -127.9694 53.018 -118.4079 60.9079 6.0898 -174.5944 127.5412 -53.143 1.9582 -178.2918 -179.0066 0.7435 178.5944 -0.9473 -0.4565 180.0017 -1.6972 178.5833 178.9703 -0.7492 -178.8954 0.6911 0.447 -179.9665 179.2979 -0.4986 -0.4695 179.734 -179.2663 0.4775 0.4731 -179.7831 -0.0943 -179.989 179.4406 -0.4541 0.1229 -179.8388 -179.457 0.5814 -0.1066 -179.9298 179.6836 -0.1395 0.1221 179.8575 -179.6136 0.1218 0.3826 -179.7952 -179.7229 0.0993 -0.4139 179.8522 179.5477 -0.1862 70.5792 -171.8509 -47.1994 -172.8754 -55.3056 69.3459 -51.4219 66.148</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.435521"
                                 y3="1.376592"
                                 z3="-0.947282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.299456"
                                 y3="0.303301"
                                 z3="-1.011178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.322804"
                                 y3="-1.303434"
                                 z3="0.287806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.451269"
                                 y3="-0.309983"
                                 z3="2.174592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.101907"
                                 y3="-0.859843"
                                 z3="0.348771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.202963"
                                 y3="-0.431749"
                                 z3="0.937951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.48462"
                                 y3="0.988488"
                                 z3="0.503186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.270943"
                                 y3="-1.383074"
                                 z3="0.459507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.467624"
                                 y3="1.274325"
                                 z3="-0.452342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.230561"
                                 y3="-0.981693"
                                 z3="-0.480676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.260003"
                                 y3="2.061459"
                                 z3="1.020546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.325431"
                                 y3="-2.706714"
                                 z3="0.925969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.710045"
                                 y3="2.572021"
                                 z3="-0.929763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.219443"
                                 y3="-1.849309"
                                 z3="-0.974022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.03797"
                                 y3="3.359824"
                                 z3="0.560733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.300086"
                                 y3="-3.584707"
                                 z3="0.453452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.939381"
                                 y3="3.611705"
                                 z3="-0.414633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.241036"
                                 y3="-3.156761"
                                 z3="-0.496858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.275307"
                                 y3="-0.755709"
                                 z3="1.062546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.439923"
                                 y3="-0.406787"
                                 z3="0.080878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.159767"
                                 y3="0.456663"
                                 z3="-1.14209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.117387"
                                 y3="-0.471351"
                                 z3="2.062781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.106681"
                                 y3="-1.213917"
                                 z3="-0.608156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.022657"
                                 y3="1.865553"
                                 z3="1.782786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.591826"
                                 y3="-3.046152"
                                 z3="1.659804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.481029"
                                 y3="2.740838"
                                 z3="-1.678205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.939681"
                                 y3="-1.489447"
                                 z3="-1.705865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.626487"
                                 y3="4.183739"
                                 z3="0.961231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.332946"
                                 y3="-4.608686"
                                 z3="0.821254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.100305"
                                 y3="4.630243"
                                 z3="-0.769419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.996801"
                                 y3="-3.853317"
                                 z3="-0.861897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.278143"
                                 y3="-1.11051"
                                 z3="-0.092683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.621799"
                                 y3="0.184373"
                                 z3="0.999815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.938293"
                                 y3="1.223988"
                                 z3="-1.289981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.087628"
                                 y3="-0.152368"
                                 z3="-2.061259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C16H14BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNO3/c17-9-10-20-16(19)18-15-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)15/h1-8,15,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.855517 0.000000 3.081437 5.989889 0.000000 3.548363 5.752794 2.303580 0.000000 2.908594 3.843389 2.265585 2.335968 0.000000 3.712923 2.955450 3.689655 2.930709 1.494350 0.000000 3.283551 2.460977 4.449244 3.619264 2.440746 1.511762 0.000000 4.830392 2.462644 4.597645 4.236497 2.432375 1.508148 2.498903 0.000000 3.935729 1.395396 5.490069 4.976800 3.434959 2.538301 1.400369 2.816367 0.000000 5.248957 1.391901 5.615509 5.424129 3.436302 2.534974 2.810322 1.402112 2.381700 0.000000 3.012353 3.710775 4.608705 3.428878 3.113533 2.537173 1.404775 3.810954 2.402847 4.209198 0.000000 5.858943 3.709643 4.897197 4.644011 3.104200 2.536837 3.813165 1.404485 4.215285 2.402833 5.025736 0.000000 4.314519 2.345448 6.467704 5.937971 4.617295 3.844774 2.462232 4.214933 1.403821 3.619599 2.818771 5.608628 0.000000 6.510435 2.341257 6.685147 6.666354 4.626326 3.842430 4.208859 2.463541 3.619131 1.405004 5.601692 2.816450 4.672087 0.000000 3.457683 4.156537 5.710569 4.679320 4.356889 3.817901 2.428919 4.921238 2.764496 5.007947 1.395162 6.228575 2.428532 6.332557 0.000000 7.000180 4.154726 6.070300 6.021753 4.359977 3.817566 4.920620 2.430300 5.012350 2.766426 6.225339 1.394309 6.337723 2.427860 7.328337 0.000000 4.082819 3.626459 6.543564 5.794845 4.974373 4.326814 2.816108 5.081523 2.396624 4.771877 2.429305 6.470600 1.392920 5.944264 1.403566 7.375191 0.000000 7.278562 3.622586 6.865458 6.902400 4.985186 4.325998 5.077500 2.818132 4.772996 2.398383 6.464488 2.428275 5.945610 1.391971 7.371313 1.404142 7.149581 0.000000 2.934584 5.133253 1.413320 1.210901 1.377384 2.502458 3.312447 3.651456 4.519453 4.768170 3.464051 4.097608 5.561125 5.961195 4.711168 5.413728 5.620550 6.215049 0.000000 2.873183 6.864113 1.447325 2.889248 3.379257 4.721397 5.135782 5.806073 6.165190 6.718721 4.944385 6.264435 6.907735 7.865086 5.813330 7.460946 6.732809 8.178830 2.402287 0.000000 1.963987 6.462370 2.417240 3.808818 3.647789 4.914190 4.955815 5.953348 5.728163 6.583512 4.739254 6.661173 6.242957 7.732949 5.321387 7.785122 6.040264 8.261056 3.143478 1.523051 0.000000 4.358063 3.848472 3.959522 2.576147 2.139026 1.128775 2.167562 2.175412 3.346097 3.345912 2.764743 2.783623 4.555655 4.554524 4.118032 4.128813 4.846091 4.849780 2.608891 4.970028 5.424616 0.000000 2.931136 3.750486 2.392062 3.220047 1.020343 2.171958 2.935627 2.611822 3.583667 3.347740 3.754680 3.239931 4.729768 4.387816 4.840202 4.284124 5.245040 4.763368 2.089710 3.498104 3.520974 3.030454 0.000000 3.112642 4.613383 4.191434 2.631996 3.080659 2.737423 2.162985 4.191091 3.398065 4.879908 1.095915 5.210881 3.914675 6.276592 2.166995 6.520206 3.424513 6.971334 2.993141 4.442716 4.514569 2.615190 3.899590 0.000000 5.960066 4.611830 4.499308 4.124567 3.060635 2.739962 4.198521 2.160496 4.888221 3.395453 5.217466 1.091746 6.286505 3.908177 6.530018 2.159509 6.982202 3.417856 3.717970 5.897267 6.534368 2.648978 3.374263 5.171704 0.000000 5.154404 2.533669 7.342058 6.962695 5.469092 4.700975 3.437273 4.800080 2.163421 3.918424 3.906158 6.147597 1.087695 4.702189 3.426564 6.677516 2.175248 6.062579 6.508478 7.803941 7.043085 5.468084 5.445802 5.002039 6.942668 0.000000 7.030848 2.527226 7.533460 7.569235 5.480469 4.698037 4.791400 3.438359 3.914182 2.163329 6.138371 3.904176 4.697780 1.088043 6.668928 3.426520 6.057296 2.174796 6.843139 8.636108 8.349027 5.463437 5.171716 6.931920 4.995917 4.474790 0.000000 3.846440 5.244935 6.150829 4.999561 5.102828 4.689484 3.413795 5.902658 3.853334 6.076472 2.154507 7.161674 3.410700 7.411751 1.088847 8.316936 2.161520 8.424173 5.208360 6.032433 5.549696 4.841139 5.641653 2.491162 7.365026 4.324956 7.755535 0.000000 7.854270 5.242761 6.572425 6.572601 5.106396 4.690122 5.903036 3.415155 6.081172 3.854943 7.159185 2.154890 7.417319 3.409260 8.317828 1.088527 8.428776 2.161049 6.011626 8.004740 8.465684 4.854651 5.039713 7.355296 2.485192 7.764324 4.324070 9.278177 0.000000 4.808320 4.496536 7.475971 6.759195 6.020061 5.417019 3.906529 6.139980 3.390818 5.731900 3.413658 7.533655 2.152620 6.820352 2.163085 8.391680 1.090500 8.080498 6.615084 7.535835 6.725029 5.917241 6.249080 4.320212 8.067634 2.510407 6.810991 2.485221 9.455551 0.000000 8.290597 4.492298 7.835837 7.959465 6.035182 5.416621 6.135303 3.908774 5.732119 3.392810 7.526523 3.412826 6.820471 2.152419 8.386457 2.163593 8.079258 1.090699 7.255205 9.162189 9.229520 5.919568 5.751204 8.055730 4.313276 6.815189 2.510662 9.449490 2.484350 8.964878 0.000000 3.872533 7.762893 2.001335 3.711145 4.206978 5.618313 6.162004 6.577973 7.163949 7.519825 6.040066 6.869695 7.943331 8.575054 6.918833 7.990586 7.814126 8.770799 3.236891 1.108135 2.192727 5.845194 4.204462 5.521186 6.424520 8.806334 9.365587 7.125848 8.426221 8.608067 9.702539 0.000000 3.161073 7.208468 2.099503 2.517080 3.728791 4.864336 5.193145 6.121538 6.354355 7.106786 4.748594 6.613122 7.036788 8.337684 5.593547 7.900441 6.683860 8.673372 2.528579 1.107698 2.208025 4.900995 4.110577 4.048856 6.168773 8.009836 9.133527 5.653223 8.448300 7.459117 9.697896 1.816882 0.000000 2.530731 7.301398 3.389259 4.532287 4.663230 5.842744 5.716546 6.957880 6.460646 7.544035 5.284533 7.719786 6.793184 8.723167 5.656863 8.863252 6.404255 9.312434 4.067564 2.187934 1.103069 6.298816 4.592332 5.018536 7.584032 7.582736 9.292691 5.693835 9.557631 6.952570 10.285825 2.645544 2.534587 0.000000 2.511597 6.488848 2.725439 4.543671 3.901704 5.242374 5.365015 6.048403 5.956920 6.565481 5.389737 6.689501 6.505043 7.579906 5.967417 7.675129 6.492337 8.073602 3.661514 2.185770 1.104986 5.898441 3.482017 5.314389 6.642107 7.187811 8.145660 6.317972 8.330151 7.173344 8.971816 2.492118 3.125525 1.792444 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3900791 0.2171819 0.1630624</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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="239">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-114.9872 -120.6028 -135.3870</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2822 -4.7171 0.5445</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.6718 3.0562 -11.7280 5.2822 -4.7171 0.5445</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.0866 -3.3035 -19.1933 -63.1004 -11.8702 -52.6512 -41.7654 -6.4324 3.0369 10.1610</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3930.6111 -2820.6658 -847.6018 -323.0853 -140.1960 -327.0707 82.9895 -150.9588 143.9411 -1231.8267 -905.8343 -652.7936 86.8787 18.3512 -144.6527</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="4.992541"
                                 y3="1.991172"
                                 z3="-0.340768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.91704"
                                 y3="0.329624"
                                 z3="-0.65676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.205309"
                                 y3="-0.870701"
                                 z3="-0.378942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.380497"
                                 y3="-0.493601"
                                 z3="1.810091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.982335"
                                 y3="-0.51817"
                                 z3="-0.079302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.282761"
                                 y3="-0.224043"
                                 z3="0.642019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.79248"
                                 y3="1.17764"
                                 z3="0.309482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.331274"
                                 y3="-1.294273"
                                 z3="0.350822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.039797"
                                 y3="1.387176"
                                 z3="-0.324049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.558274"
                                 y3="-0.983199"
                                 z3="-0.282383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.004664"
                                 y3="2.315503"
                                 z3="0.61495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.091201"
                                 y3="-2.64649"
                                 z3="0.6999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.494276"
                                 y3="2.680733"
                                 z3="-0.663031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.515192"
                                 y3="-1.979933"
                                 z3="-0.577689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.441714"
                                 y3="3.614872"
                                 z3="0.290855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.034385"
                                 y3="-3.654759"
                                 z3="0.420178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.691291"
                                 y3="3.795178"
                                 z3="-0.354931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.25052"
                                 y3="-3.316821"
                                 z3="-0.226375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.186121"
                                 y3="-0.607641"
                                 z3="0.571889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.585275"
                                 y3="-0.892552"
                                 z3="0.140601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.452604"
                                 y3="0.047429"
                                 z3="-0.683352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.006019"
                                 y3="-0.263523"
                                 z3="1.709916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.973611"
                                 y3="-0.587384"
                                 z3="-1.098641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.964513"
                                 y3="2.167205"
                                 z3="1.106094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.144366"
                                 y3="-2.899693"
                                 z3="1.191449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.465047"
                                 y3="2.787351"
                                 z3="-1.156057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.446298"
                                 y3="-1.686571"
                                 z3="-1.071435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.182457"
                                 y3="4.48019"
                                 z3="0.535566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.829325"
                                 y3="-4.692734"
                                 z3="0.701125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.03808"
                                 y3="4.801246"
                                 z3="-0.613909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.989969"
                                 y3="-4.092897"
                                 z3="-0.450933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.961593"
                                 y3="-1.927217"
                                 z3="0.01475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.577031"
                                 y3="-0.634127"
                                 z3="1.214017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.515666"
                                 y3="-0.05529"
                                 z3="-0.413639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.306975"
                                 y3="-0.096096"
                                 z3="-1.76421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H14BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNO3/c17-9-10-20-16(19)18-15-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)15/h1-8,15,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 8.088392 0.000000 3.374311 6.245088 0.000000 4.197984 5.901437 2.369469 0.000000 4.737818 4.032039 2.270611 2.350588 0.000000 5.805331 2.988779 3.691498 2.920616 1.485693 0.000000 5.878021 2.483246 4.544441 3.887500 2.485335 1.528106 0.000000 7.159825 2.483328 4.614386 4.067897 2.477929 1.526292 2.530289 0.000000 7.058249 1.413743 5.710706 5.256508 3.580996 2.572254 1.414591 2.854405 0.000000 8.115732 1.411515 5.765489 5.386057 3.576787 2.570758 2.852640 1.415360 2.426774 0.000000 5.098103 3.747385 4.630728 3.874070 3.079912 2.554871 1.417285 3.854885 2.425958 4.267032 0.000000 7.720287 3.745860 4.772560 4.233219 3.071881 2.554443 3.855598 1.417033 4.268345 2.425638 5.080271 0.000000 7.525409 2.388825 6.721507 6.321087 4.760310 3.877071 2.470057 4.263936 1.412356 3.684208 2.822197 5.674990 0.000000 9.391876 2.387067 6.814325 6.532214 4.755301 3.875493 4.262687 2.470174 3.684908 1.412932 5.674236 2.819976 4.771935 0.000000 5.706705 4.221146 5.819774 5.210806 4.387137 3.858219 2.462415 4.989451 2.809734 5.094181 1.408691 6.308234 2.448577 6.442242 0.000000 9.046175 4.220685 5.986984 5.604995 4.380442 3.858395 4.990658 2.463954 5.096569 2.811634 6.308861 1.408704 6.443858 2.448177 7.443176 0.000000 6.923024 3.688310 6.763704 6.297651 5.082246 4.374015 2.846193 5.150749 2.433286 4.856934 2.444344 6.554988 1.407728 6.060375 1.418095 7.498005 0.000000 9.804894 3.686868 6.905397 6.620130 5.076528 4.373440 5.150658 2.847343 4.858290 2.434776 6.554882 2.443356 6.060794 1.407388 7.497019 1.418174 7.282050 0.000000 3.932272 5.332007 1.418458 1.258543 1.371552 2.499489 3.482549 3.590600 4.758192 4.835298 3.653240 3.861883 5.851885 5.975758 4.981377 5.207747 5.939540 6.126496 0.000000 2.951854 7.642921 1.474690 2.794173 3.629008 4.939241 5.764934 5.933897 7.021727 7.156635 5.619979 5.967538 7.970837 8.204627 6.753522 7.178291 7.849564 8.210448 2.454205 0.000000 2.026612 8.374443 2.446623 3.993471 4.546217 5.892768 6.423719 6.992188 7.619718 8.086850 6.050746 7.210547 8.371835 9.194712 6.958356 8.424903 8.073954 9.341916 3.560148 1.521421 0.000000 5.844173 3.807526 3.868779 2.387701 2.054103 1.106958 2.162352 2.167473 3.323731 3.326077 2.801863 2.811150 4.533321 4.536313 4.154052 4.162591 4.859785 4.865892 2.483217 4.881395 5.957324 0.000000 4.834783 4.021608 2.361929 3.232467 1.021723 2.177242 2.866565 2.813029 3.685039 3.646527 3.510009 3.426094 4.785038 4.728629 4.646805 4.556714 5.182824 5.104308 2.064282 3.830531 4.542778 2.988162 0.000000 4.283621 4.642286 4.056522 3.095240 2.935426 2.736627 2.168146 4.221718 3.417548 4.925743 1.096595 5.250011 3.918768 6.332585 2.176655 6.584766 3.440667 7.043900 3.078550 4.837790 5.276223 2.681743 3.528272 0.000000 7.256450 4.640268 4.219391 3.542165 2.925049 2.734983 4.221678 2.166282 4.926118 3.416443 5.248822 1.096462 6.332640 3.916411 6.583240 2.176501 7.043122 3.439828 3.326940 5.244274 6.597460 2.690877 3.441098 5.187519 0.000000 8.534014 2.567106 7.647149 7.330284 5.644916 4.735875 3.446968 4.845960 2.164270 3.975247 3.915783 6.213401 1.094000 4.802502 3.452374 6.784695 2.191741 6.178288 6.815238 8.945987 9.341045 5.437824 5.576183 5.012276 6.991436 0.000000 10.156346 2.564298 7.726078 7.505432 5.640882 4.733916 4.843658 3.446750 3.974639 2.163787 6.211972 3.913534 4.801097 1.093986 6.782170 3.451956 6.176813 2.191284 6.917629 9.147066 10.057119 5.439128 5.530313 6.990716 5.009884 4.581047 0.000000 5.486354 5.315612 6.213371 5.585193 5.099164 4.728379 3.450863 5.972431 3.904367 6.166787 2.174209 7.241463 3.440870 7.526296 1.094645 8.432384 2.184756 8.553319 5.468273 6.957525 6.993538 4.890096 5.383016 2.507391 7.416176 4.362520 7.876342 0.000000 9.607185 5.315172 6.412646 6.048564 5.093278 4.729118 5.974088 3.452579 6.169327 3.906316 7.242389 2.175303 7.528021 3.440465 8.432681 1.094702 8.554470 2.184763 5.729616 7.476809 8.798433 4.899395 5.286729 7.418106 2.508885 7.878857 4.362056 9.392402 0.000000 7.576329 4.557391 7.727828 7.309925 6.140432 5.469189 3.941408 6.211734 3.426353 5.817243 3.438575 7.621775 2.169586 6.940285 2.185055 8.519001 1.095219 8.217250 6.964629 8.766839 8.872089 5.935519 6.192139 4.348810 8.133261 2.527040 6.935461 2.520944 9.586895 0.000000 10.849587 4.555461 7.884146 7.658329 6.135193 5.468635 6.211338 3.942558 5.818116 3.427591 7.621440 3.437930 6.940040 2.169354 8.517633 2.185202 8.216743 1.095219 7.165003 9.172074 10.313026 5.941490 6.111078 8.133886 4.348542 6.936177 2.526591 9.585413 2.520997 9.107261 0.000000 3.934605 8.222962 2.087044 3.455511 4.222410 5.549551 6.544948 6.333541 7.753673 7.584712 6.559315 6.133767 8.791051 8.497625 7.745108 7.217512 8.783128 8.332343 3.123287 1.108145 2.151201 5.495377 4.351872 5.825115 5.329272 9.726571 9.473443 8.010383 7.364493 9.729483 9.221578 0.000000 3.079319 7.783941 2.115445 2.280310 3.822036 4.910492 5.738670 6.007410 7.087576 7.298880 5.481891 6.036786 8.032123 8.396754 6.640333 7.311992 7.834042 8.398937 2.475779 1.104116 2.197989 4.612745 4.281963 4.572680 5.236878 9.055318 9.367572 6.777080 7.601102 8.754673 9.387686 1.805051 0.000000 2.552103 9.443687 3.409481 4.715582 5.562715 6.881969 7.446611 7.980849 8.676675 9.122205 7.013798 8.112874 9.419506 10.215149 7.897565 9.314226 9.065523 10.298109 4.474518 2.175913 1.101543 6.850427 5.609521 6.169633 7.417746 10.404154 11.102182 7.847363 9.611840 9.838325 11.254867 2.470378 2.596656 0.000000 2.545927 8.309158 2.633625 4.636584 4.660427 6.086991 6.567035 7.069324 7.632118 8.052634 6.299978 7.315259 8.353616 9.098753 7.144368 8.445781 8.130425 9.271933 3.931764 2.187121 1.100028 6.340167 4.411620 5.676104 6.805380 9.253782 9.906356 7.245139 8.839329 8.902640 10.204523 2.576236 3.113219 1.812909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3835608 0.1329450 0.1036538</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= 234 234 234 234 234 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="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= 11781 NPrTT= 60153 LenC2= 10419 LenP2D= 33367.</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= 239 RedAO= T EigKep= 5.86D-04 NBF= 239</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239</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= 233 233 233 233 233 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">-910.407721540755</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.381283626922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026437913833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.620583969961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239300343039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.651534278816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030950308855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.735251443731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083717164915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.738382775436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003131331705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739248164392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000865388956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739341664627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093500235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739346973662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005309034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739347628547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000654886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739347689033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739347695582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006549</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739347695831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739347695931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.739347695966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-910.739347696</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.984640058754e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.364346173204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.932643281441e+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=418390271.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      192851 IEndB=      192851 NGot=   939524096 MDV=   528045706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   528045706 LenY=   527988144</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=  28680 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">2.53920755e-01 -1.86409914e-01 -8.30746036e-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 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002061034 0.026384715 -0.013284251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001780952 0.001087595 -0.003553919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006158878 -0.015011704 -0.009230495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003298090 0.027091274 0.059846372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007635007 -0.016138462 0.028581288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006291961 -0.002549576 0.005717828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005845265 -0.002555351 0.006193461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242974 0.003055966 0.004239039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005363603 0.007180509 -0.007405255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008640599 -0.001656465 -0.007228443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003670150 -0.000649207 0.009376673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004046338 -0.001450909 0.004400999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000299874 -0.000357921 -0.000236122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000627720 -0.000433325 -0.000243546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004809228 0.009797489 0.005412877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026964 -0.011388272 0.004069157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001544914 0.011947980 -0.004167184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008583688 -0.008271046 -0.004336876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019820587 -0.026602483 -0.054942563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012073066 -0.004888825 0.003704932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021217013 -0.004410164 -0.012020641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004359747 -0.001097247 -0.014456080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002710328 0.000324018 0.001224455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001052550 -0.000414433 -0.000309125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002397226 -0.000168322 0.001823000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002941282 -0.000686343 -0.002401002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001717071 0.002327912 -0.002127559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380742 0.002950796 0.001512965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000064696 -0.004126407 0.001621299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000537905 0.003247811 -0.001017322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002354941 -0.002130064 -0.000980523</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003742680 0.008394298 -0.001767481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001078690 0.000950520 -0.002059710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138695 0.000453716 0.001155344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000613316 -0.000208073 0.002888409</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059846372</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011241777</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">-910.777579253803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603656253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024402450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603158640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000497613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603846891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000688250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603856577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603860423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603860845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603860892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777603860892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-910.777603861</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">8.975411048618e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.221637464384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.861737358768e+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=418390271.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      192851 IEndB=      192851 NGot=   939524096 MDV=   528045706</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   528045706 LenY=   527988144</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=  28680 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="239">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239</array>
                     <array dataType="xsd:string" dictRef="x:label" size="239">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="239">-18.816765 -18.807024 -18.752504 -14.036590 -10.051348 -9.977373 -9.975517 -9.973071 -9.966909 -9.964214 -9.927978 -9.925563 -9.917944 -9.916364 -9.915463 -9.914986 -9.913011 -9.912534 -9.912353 -9.909203 -1.012485 -1.001481 -0.934073 -0.866360 -0.793559 -0.785741 -0.761424 -0.729663 -0.703086 -0.689150 -0.686753 -0.669267 -0.630948 -0.587535 -0.585821 -0.569966 -0.546905 -0.545267 -0.518919 -0.505941 -0.504439 -0.466281 -0.446118 -0.439452 -0.437259 -0.424241 -0.421174 -0.410587 -0.404003 -0.399202 -0.393615 -0.389465 -0.387217 -0.382366 -0.371144 -0.366107 -0.343938 -0.342720 -0.339190 -0.336414 -0.321813 -0.312449 -0.308906 -0.303359 -0.291600 -0.259375 -0.247095 -0.244852 -0.243322 -0.241342 -0.239740 -0.229702 -0.220716 -0.196359 -0.059841 -0.058950 -0.050503 -0.042254 -0.023707 -0.009244 0.034289 0.039588 0.043508 0.049906 0.057410 0.082603 0.085541 0.086937 0.092582 0.104716 0.111127 0.115913 0.126409 0.127031 0.132399 0.135319 0.138732 0.142907 0.147520 0.158103 0.163809 0.174874 0.178690 0.186920 0.192679 0.195984 0.211861 0.213043 0.221554 0.225000 0.232256 0.249045 0.253631 0.259464 0.264038 0.268425 0.277179 0.279436 0.283987 0.286069 0.296900 0.301244 0.308711 0.313468 0.314948 0.319238 0.326093 0.328740 0.336982 0.343974 0.352634 0.357111 0.358482 0.361711 0.363423 0.365232 0.375127 0.381217 0.388652 0.397745 0.398593 0.405910 0.406543 0.410755 0.421564 0.432252 0.438614 0.450596 0.458529 0.468346 0.470557 0.475264 0.481582 0.487973 0.500896 0.507473 0.509465 0.525480 0.531719 0.544881 0.557425 0.600906 0.601663 0.610168 0.613712 0.621753 0.627220 0.636002 0.642344 0.680829 0.690954 0.700552 0.705924 0.736735 0.761296 0.780110 0.805121 0.811950 0.823060 0.829664 0.846696 0.855084 0.870276 0.887384 0.913198 0.922947 0.936444 0.940981 0.954608 0.961780 0.963034 0.978346 1.001877 1.003562 1.016136 1.043266 1.059391 1.072704 1.082146 1.121039 1.124431 1.137845 1.160220 1.167741 1.182778 1.193373 1.203093 1.240055 1.263748 1.291488 1.317320 1.446291 1.461874 1.487900 1.503285 1.645216 1.719883 1.776213 6.237099 22.277306 22.376301 22.382280 22.456279 22.518690 22.540361 22.562909 22.576993 22.584614 22.625788 22.664125 22.670256 22.679268 22.727579 22.777064 22.781081 31.498012 41.500076 41.540695 41.549805</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="239">29.115106 29.116369 29.117665 22.044736 15.959033 15.954728 15.954701 15.958637 15.957469 15.958186 15.953574 15.953614 15.955971 15.954442 15.955940 15.954213 15.954162 15.954350 15.955724 15.955629 2.409983 2.539560 2.742226 1.995809 1.540587 1.601419 0.985958 1.529279 1.704691 1.309059 1.649912 1.712919 1.678423 1.561129 1.704361 1.443638 1.529233 1.600638 1.558235 1.404375 1.565452 1.265258 1.261955 1.449449 1.387967 1.304151 1.331893 1.435007 1.581068 1.391599 1.309691 1.453688 1.490729 1.712965 1.443672 1.553636 1.608761 1.525107 1.024761 1.190913 1.387857 1.588090 1.939386 1.300032 1.885520 2.067356 1.434514 0.816192 1.532885 1.515741 1.194664 1.490815 1.744137 1.699961 1.292513 1.401632 1.523946 1.451232 1.741439 2.385491 0.567484 0.928457 1.488125 1.113145 1.721945 1.790071 1.351475 1.390362 1.769643 1.438908 1.191007 1.204252 1.356034 1.387599 1.380078 1.202211 1.352535 1.528455 1.194451 1.616271 1.255440 2.144546 1.299709 1.817044 1.627292 1.688752 1.558351 1.549438 1.637299 1.140599 1.101782 1.296990 1.256139 1.367082 1.483232 1.484990 1.456437 1.301901 1.426433 1.740836 1.754999 1.346286 1.708222 2.021992 1.551171 1.603197 1.748194 1.726660 1.673131 1.704638 1.568223 2.168342 1.781206 1.741036 1.648140 1.715602 1.428113 1.969257 1.842900 1.601705 1.677293 2.040551 1.955551 1.926024 1.885607 2.091818 1.548173 1.933283 1.454419 1.932293 1.782045 1.871876 1.977883 1.949581 2.167455 2.002792 2.220364 1.949646 1.979047 2.607844 1.728745 2.291659 2.197917 2.847149 2.502926 2.339079 2.639868 1.976743 2.246192 2.328168 3.136790 2.403046 2.696511 2.462010 2.587980 2.624226 2.610737 2.524855 2.719389 2.424137 2.675101 2.876972 2.741667 2.811523 2.789593 2.799671 2.944378 2.957812 2.839425 2.948372 2.856483 2.809748 2.760467 2.813770 2.922195 2.878284 2.943842 2.932949 2.671273 2.656730 2.667639 2.638852 2.732834 2.797588 2.718443 2.696145 2.751907 2.980885 2.916894 2.884508 2.829861 3.336635 3.063191 3.087666 3.500893 5.075529 5.228269 5.451475 3.032858 57.406518 57.395961 57.407465 57.404348 57.409724 57.407771 57.407047 57.396960 57.385873 57.405515 57.396498 57.397420 57.402755 57.390896 57.383661 57.382836 80.073039 105.847964 105.842810 105.841985</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.975411048618D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5391.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T00:54:15.000+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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="239">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="239">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   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="239">1.21369 0.76753 1.34199 0.96043 1.35073 0.54167 0.21214 0.55206 0.02890 0.02851 0.02710 1.13229 0.85936 0.94405 0.90988 1.20037 0.98450 1.26088 0.37611 0.16772 0.43923 1.13237 0.85936 0.94732 0.89212 0.96846 1.29059 1.16452 0.17480 0.47491 0.39105 1.13252 0.85920 0.97223 0.85693 1.26690 1.09127 1.02669 0.43781 0.41354 0.23281 1.15913 0.83114 0.82291 0.70422 0.94743 1.18922 0.98336 0.09367 0.47880 0.14592 1.17428 0.81393 0.72150 0.69909 0.80336 0.88713 0.93020 0.01363 0.08387 0.19850 1.17430 0.81394 0.74702 0.38622 0.88469 0.90421 0.82600 -0.12046 -0.10977 0.14773 1.17430 0.81394 0.74598 0.39533 0.87680 0.91231 0.82670 -0.13880 -0.09242 0.15202 1.17441 0.81378 0.76875 0.36600 0.85942 0.84045 0.84269 0.09986 -0.03886 0.17150 1.17442 0.81379 0.76897 0.36457 0.93255 0.77215 0.83764 0.03899 0.02105 0.17374 1.17438 0.81401 0.75290 0.57366 0.90879 0.91557 0.79068 0.19298 0.00107 0.22826 1.17438 0.81402 0.75262 0.56644 0.91302 0.90975 0.79167 0.18435 0.02785 0.22963 1.17434 0.81408 0.75006 0.54451 0.91449 0.90210 0.81454 0.17343 0.03656 0.23297 1.17434 0.81408 0.75016 0.54454 0.90490 0.91128 0.81446 0.18699 0.02460 0.23129 1.17439 0.81414 0.75201 0.53441 0.88767 0.92997 0.79521 0.07431 0.10261 0.19820 1.17439 0.81415 0.75182 0.53195 0.88133 0.93419 0.79748 0.02234 0.15159 0.20212 1.17442 0.81415 0.75591 0.54090 0.88170 0.93512 0.78526 0.02371 0.11713 0.19161 1.17442 0.81415 0.75590 0.54065 0.89635 0.92077 0.78499 0.08355 0.05999 0.18803 1.17452 0.81432 0.80171 0.13204 0.84053 0.78219 0.84703 0.06326 0.14954 0.08451 1.17440 0.81418 0.74718 0.60345 0.70048 0.93796 0.95386 0.02279 0.15614 0.13806 1.17446 0.81417 0.73115 0.79350 0.93223 0.71088 0.94811 0.19621 0.10166 0.22473 0.50531 0.20677 0.48745 0.18755 0.51350 0.22971 0.51480 0.23672 0.51146 0.22923 0.51135 0.22859 0.51525 0.25219 0.51547 0.25328 0.51537 0.25114 0.51534 0.25087 0.51097 0.25843 0.50241 0.22094 0.50771 0.21960 0.50765 0.20125</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 N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.024753 -0.274397 -0.295499 -0.289891 -0.355800 -0.325498 0.346113 0.333871 0.101992 0.102140 -0.352288 -0.363723 -0.357087 -0.356651 -0.262911 -0.261360 -0.219906 -0.218806 0.310349 -0.248490 -0.627089 0.287913 0.325002 0.256789 0.248476 0.259306 0.260065 0.232564 0.231257 0.233491 0.233793 0.230599 0.276642 0.272687 0.291101</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">1.80349561e-01 -8.18376434e-01 -7.24820623e-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">0.4584 -2.0801 -1.8423</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8162</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.2559 -117.8059 -137.6830</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2706 -1.5595 0.3827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.6590 6.1091 -13.7681 -9.2706 -1.5595 0.3827</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-75.5094 -44.6661 -26.1340 -91.0834 -97.3596 -37.5431 -55.4819 -17.6184 1.6501 9.4663</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6440.0886 -3098.8526 -487.2053 -841.2217 -27.5092 -481.1095 56.3539 -84.6903 112.9537 -1741.9469 -1317.5498 -709.5268 69.4620 53.8266 -182.7621</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">-910.7776039</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.962E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.146E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.6943034,4.5419422,-10.2362455,-6.8924277,-1.1594142,0.2845299</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H14Br1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1803496 -0.8183764 -0.7248206</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="4.99254147"
                        y3="1.99117203"
                        z3="-0.34076848">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002166 0.000010233 0.000002105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000045439 0.000006943 -0.000007740</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000011818 0.000009688 -0.000005004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000015677 -0.000025280 -0.000003577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000001995 0.000016930 0.000000070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000009042 0.000000409 0.000005598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000005040 -0.000000629 -0.000011790</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004149 -0.000007932 -0.000005948</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000007482 -0.000011805 0.000004200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007339 -0.000005595 -0.000003614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002360 -0.000003060 -0.000000489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003390 0.000002530 0.000002511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001547 -0.000000464 -0.000001914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001863 -0.000001360 0.000002708</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000655 0.000002812 -0.000005235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004928 -0.000003751 0.000001742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004149 0.000001272 -0.000004647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000027540 -0.000015854 0.000006494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000068565 0.000031313 0.000004326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000035747 -0.000003024 0.000016373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003130 -0.000004250 0.000005298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001325 0.000009839 -0.000000762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001391 0.000003914 0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000795 0.000001257 -0.000005519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000998 -0.000003047 0.000000028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001716 -0.000002118 -0.000003239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002565 -0.000002127 0.000003119</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000001353 -0.000000864 -0.000004925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001154 -0.000001501 0.000002616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002653 -0.000001378 -0.000003767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000241 -0.000000944 0.000004280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006960 -0.000010301 0.000001258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000007330 0.000005064 0.000004164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000004394 0.000010585 0.000001007</array>
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                        id="a2"
                        x3="-2.91704028"
                        y3="0.32962356"
                        z3="-0.65676006"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.2053089"
                        y3="-0.87070075"
                        z3="-0.37894223"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.38049725"
                        y3="-0.49360114"
                        z3="1.81009057"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.98233503"
                        y3="-0.51817048"
                        z3="-0.07930177"/>
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                        x3="-0.28276088"
                        y3="-0.22404318"
                        z3="0.64201927"/>
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                        x3="-0.79247981"
                        y3="1.17763965"
                        z3="0.30948192"/>
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                        id="a8"
                        x3="-1.33127428"
                        y3="-1.29427319"
                        z3="0.35082218"/>
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                        x3="-2.03979709"
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                        z3="-0.32404875"/>
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                        id="a10"
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                        y3="-0.98319882"
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                        id="a11"
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                        id="a18"
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                        id="a19"
                        x3="2.18612144"
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                        x3="4.58527543"
                        y3="-0.89255168"
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                        id="a21"
                        x3="5.45260428"
                        y3="0.04742905"
                        z3="-0.683352"/>
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                        id="a22"
                        x3="0.00601943"
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                        z3="1.70991644"/>
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                        id="a23"
                        x3="0.97361086"
                        y3="-0.58738421"
                        z3="-1.09864064"/>
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                        id="a24"
                        x3="0.96451309"
                        y3="2.16720494"
                        z3="1.10609441"/>
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                        id="a25"
                        x3="-0.1443658"
                        y3="-2.89969325"
                        z3="1.19144888"/>
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                        id="a26"
                        x3="-3.46504654"
                        y3="2.78735081"
                        z3="-1.15605721"/>
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                        x3="-4.44629821"
                        y3="-1.68657098"
                        z3="-1.07143538"/>
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                        id="a28"
                        x3="0.18245746"
                        y3="4.48018966"
                        z3="0.53556613"/>
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                        id="a29"
                        x3="-1.829325"
                        y3="-4.69273442"
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                        id="a30"
                        x3="-2.03808042"
                        y3="4.801246"
                        z3="-0.6139086"/>
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                        id="a31"
                        x3="-3.98996912"
                        y3="-4.09289697"
                        z3="-0.4509327"/>
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                        id="a32"
                        x3="4.96159276"
                        y3="-1.92721654"
                        z3="0.01475015"/>
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                        id="a33"
                        x3="4.57703142"
                        y3="-0.63412729"
                        z3="1.21401701"/>
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                        id="a34"
                        x3="6.51566627"
                        y3="-0.05529044"
                        z3="-0.41363918"/>
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                        id="a35"
                        x3="5.3069753"
                        y3="-0.09609616"
                        z3="-1.76420984"/>
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               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.0800999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14BrNO3/c17-9-10-20-16(19)18-15-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)15/h1-8,15,18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000233003</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-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(C16H14BrNO3)]</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>
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                        x3="4.99254"
                        y3="1.99117"
                        z3="-0.34077"/>
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                        id="a2"
                        x3="-2.91704"
                        y3="0.32962"
                        z3="-0.65676"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.20531"
                        y3="-0.8707"
                        z3="-0.37894"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.3805"
                        y3="-0.4936"
                        z3="1.81009"/>
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                        id="a5"
                        x3="0.98234"
                        y3="-0.51817"
                        z3="-0.0793"/>
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                        id="a6"
                        x3="-0.28276"
                        y3="-0.22404"
                        z3="0.64202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.79248"
                        y3="1.17764"
                        z3="0.30948"/>
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                        id="a8"
                        x3="-1.33127"
                        y3="-1.29427"
                        z3="0.35082"/>
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                        id="a9"
                        x3="-2.0398"
                        y3="1.38718"
                        z3="-0.32405"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.55827"
                        y3="-0.9832"
                        z3="-0.28238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.00466"
                        y3="2.3155"
                        z3="0.61495"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0912"
                        y3="-2.64649"
                        z3="0.6999"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.49428"
                        y3="2.68073"
                        z3="-0.66303"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51519"
                        y3="-1.97993"
                        z3="-0.57769"/>
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                        id="a15"
                        x3="-0.44171"
                        y3="3.61487"
                        z3="0.29086"/>
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                        id="a16"
                        x3="-2.03438"
                        y3="-3.65476"
                        z3="0.42018"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.69129"
                        y3="3.79518"
                        z3="-0.35493"/>
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                        id="a18"
                        x3="-3.25052"
                        y3="-3.31682"
                        z3="-0.22638"/>
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                        id="a19"
                        x3="2.18612"
                        y3="-0.60764"
                        z3="0.57189"/>
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                        id="a20"
                        x3="4.58528"
                        y3="-0.89255"
                        z3="0.1406"/>
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                        id="a21"
                        x3="5.4526"
                        y3="0.04743"
                        z3="-0.68335"/>
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                        id="a22"
                        x3="0.00602"
                        y3="-0.26352"
                        z3="1.70992"/>
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                        id="a23"
                        x3="0.97361"
                        y3="-0.58738"
                        z3="-1.09864"/>
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                        id="a24"
                        x3="0.96451"
                        y3="2.16721"
                        z3="1.10609"/>
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                        id="a25"
                        x3="-0.14437"
                        y3="-2.89969"
                        z3="1.19145"/>
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                        x3="-3.46505"
                        y3="2.78735"
                        z3="-1.15606"/>
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                        id="a27"
                        x3="-4.4463"
                        y3="-1.68657"
                        z3="-1.07144"/>
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                        id="a28"
                        x3="0.18246"
                        y3="4.48019"
                        z3="0.53557"/>
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                        id="a29"
                        x3="-1.82933"
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                        x3="-2.03808"
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                        z3="-0.61391"/>
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                        id="a31"
                        x3="-3.98997"
                        y3="-4.0929"
                        z3="-0.45093"/>
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                        id="a32"
                        x3="4.96159"
                        y3="-1.92722"
                        z3="0.01475"/>
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                        id="a33"
                        x3="4.57703"
                        y3="-0.63413"
                        z3="1.21402"/>
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                        id="a34"
                        x3="6.51567"
                        y3="-0.05529"
                        z3="-0.41364"/>
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                        id="a35"
                        x3="5.30698"
                        y3="-0.0961"
                        z3="-1.76421"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C16H14BrNO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">334.0800999999998</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/C16H14BrNO3/c17-9-10-20-16(19)18-15-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)15/h1-8,15,18H,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/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-14541.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=000233003-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">000233003</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 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000153 0.000038 0.055000 0.019955</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">-3.419801e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1551.5814368403</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">239</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">555</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">239</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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="4.992541"
                                 y3="1.991172"
                                 z3="-0.340768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.91704"
                                 y3="0.329624"
                                 z3="-0.65676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.205309"
                                 y3="-0.870701"
                                 z3="-0.378942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.380497"
                                 y3="-0.493601"
                                 z3="1.810091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.982335"
                                 y3="-0.51817"
                                 z3="-0.079302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.282761"
                                 y3="-0.224043"
                                 z3="0.642019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.79248"
                                 y3="1.17764"
                                 z3="0.309482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.331274"
                                 y3="-1.294273"
                                 z3="0.350822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.039797"
                                 y3="1.387176"
                                 z3="-0.324049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.558274"
                                 y3="-0.983199"
                                 z3="-0.282383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.004664"
                                 y3="2.315503"
                                 z3="0.61495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.091201"
                                 y3="-2.64649"
                                 z3="0.6999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.494276"
                                 y3="2.680733"
                                 z3="-0.663031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.515192"
                                 y3="-1.979933"
                                 z3="-0.577689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.441714"
                                 y3="3.614872"
                                 z3="0.290855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.034385"
                                 y3="-3.654759"
                                 z3="0.420178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.691291"
                                 y3="3.795178"
                                 z3="-0.354931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.25052"
                                 y3="-3.316821"
                                 z3="-0.226375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.186121"
                                 y3="-0.607641"
                                 z3="0.571889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.585275"
                                 y3="-0.892552"
                                 z3="0.140601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.452604"
                                 y3="0.047429"
                                 z3="-0.683352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.006019"
                                 y3="-0.263523"
                                 z3="1.709916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.973611"
                                 y3="-0.587384"
                                 z3="-1.098641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.964513"
                                 y3="2.167205"
                                 z3="1.106094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.144366"
                                 y3="-2.899693"
                                 z3="1.191449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.465047"
                                 y3="2.787351"
                                 z3="-1.156057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.446298"
                                 y3="-1.686571"
                                 z3="-1.071435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.182457"
                                 y3="4.48019"
                                 z3="0.535566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.829325"
                                 y3="-4.692734"
                                 z3="0.701125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.03808"
                                 y3="4.801246"
                                 z3="-0.613909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.989969"
                                 y3="-4.092897"
                                 z3="-0.450933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.961593"
                                 y3="-1.927217"
                                 z3="0.01475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.577031"
                                 y3="-0.634127"
                                 z3="1.214017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.515666"
                                 y3="-0.05529"
                                 z3="-0.413639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.306975"
                                 y3="-0.096096"
                                 z3="-1.76421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H14BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNO3/c17-9-10-20-16(19)18-15-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)15/h1-8,15,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 8.088391 0.000000 3.374311 6.245088 0.000000 4.197983 5.901436 2.369469 0.000000 4.737817 4.032039 2.270611 2.350589 0.000000 5.805330 2.988779 3.691498 2.920616 1.485693 0.000000 5.878021 2.483246 4.544441 3.887500 2.485336 1.528107 0.000000 7.159824 2.483328 4.614386 4.067897 2.477928 1.526292 2.530289 0.000000 7.058248 1.413743 5.710706 5.256508 3.580995 2.572254 1.414591 2.854404 0.000000 8.115732 1.411515 5.765489 5.386057 3.576787 2.570758 2.852640 1.415360 2.426774 0.000000 5.098102 3.747385 4.630728 3.874070 3.079912 2.554871 1.417285 3.854885 2.425959 4.267032 0.000000 7.720286 3.745860 4.772560 4.233219 3.071881 2.554442 3.855597 1.417033 4.268345 2.425638 5.080271 0.000000 7.525409 2.388824 6.721507 6.321087 4.760309 3.877071 2.470057 4.263935 1.412356 3.684208 2.822197 5.674989 0.000000 9.391876 2.387068 6.814325 6.532214 4.755301 3.875493 4.262687 2.470174 3.684908 1.412932 5.674237 2.819976 4.771935 0.000000 5.706705 4.221145 5.819774 5.210806 4.387137 3.858219 2.462414 4.989451 2.809734 5.094181 1.408691 6.308233 2.448576 6.442242 0.000000 9.046174 4.220685 5.986983 5.604994 4.380442 3.858395 4.990657 2.463954 5.096569 2.811634 6.308861 1.408704 6.443858 2.448177 7.443175 0.000000 6.923023 3.688309 6.763704 6.297651 5.082245 4.374015 2.846192 5.150749 2.433287 4.856934 2.444344 6.554988 1.407728 6.060375 1.418095 7.498004 0.000000 9.804893 3.686869 6.905397 6.620130 5.076528 4.373440 5.150659 2.847343 4.858290 2.434776 6.554882 2.443356 6.060794 1.407388 7.497018 1.418174 7.282050 0.000000 3.932272 5.332007 1.418458 1.258543 1.371552 2.499489 3.482549 3.590599 4.758191 4.835298 3.653240 3.861882 5.851884 5.975758 4.981377 5.207746 5.939540 6.126495 0.000000 2.951855 7.642920 1.474689 2.794173 3.629008 4.939241 5.764934 5.933896 7.021726 7.156635 5.619979 5.967537 7.970836 8.204627 6.753522 7.178290 7.849563 8.210447 2.454205 0.000000 2.026613 8.374442 2.446623 3.993471 4.546216 5.892768 6.423719 6.992187 7.619717 8.086850 6.050746 7.210546 8.371834 9.194712 6.958356 8.424902 8.073953 9.341915 3.560149 1.521421 0.000000 5.844173 3.807526 3.868779 2.387701 2.054103 1.106958 2.162352 2.167472 3.323730 3.326077 2.801864 2.811148 4.533321 4.536312 4.154052 4.162590 4.859785 4.865891 2.483217 4.881395 5.957324 0.000000 4.834782 4.021608 2.361930 3.232467 1.021723 2.177242 2.866565 2.813029 3.685038 3.646527 3.510010 3.426093 4.785038 4.728629 4.646805 4.556714 5.182823 5.104308 2.064282 3.830531 4.542778 2.988162 0.000000 4.283621 4.642285 4.056522 3.095240 2.935425 2.736627 2.168145 4.221718 3.417548 4.925743 1.096594 5.250011 3.918767 6.332585 2.176655 6.584765 3.440666 7.043899 3.078550 4.837789 5.276223 2.681744 3.528271 0.000000 7.256450 4.640268 4.219391 3.542165 2.925050 2.734983 4.221678 2.166282 4.926118 3.416443 5.248822 1.096462 6.332640 3.916411 6.583240 2.176501 7.043122 3.439828 3.326940 5.244273 6.597460 2.690876 3.441098 5.187519 0.000000 8.534014 2.567106 7.647150 7.330284 5.644916 4.735875 3.446968 4.845960 2.164270 3.975247 3.915783 6.213401 1.094001 4.802502 3.452374 6.784695 2.191741 6.178288 6.815238 8.945988 9.341045 5.437824 5.576183 5.012276 6.991436 0.000000 10.156345 2.564299 7.726078 7.505431 5.640882 4.733915 4.843658 3.446750 3.974639 2.163786 6.211973 3.913534 4.801097 1.093986 6.782170 3.451956 6.176813 2.191284 6.917629 9.147066 10.057118 5.439127 5.530313 6.990715 5.009883 4.581047 0.000000 5.486354 5.315611 6.213372 5.585194 5.099164 4.728379 3.450863 5.972431 3.904368 6.166787 2.174209 7.241462 3.440869 7.526296 1.094645 8.432384 2.184756 8.553319 5.468273 6.957525 6.993538 4.890096 5.383016 2.507392 7.416176 4.362520 7.876342 0.000000 9.607185 5.315172 6.412645 6.048564 5.093278 4.729118 5.974088 3.452579 6.169326 3.906316 7.242389 2.175303 7.528021 3.440465 8.432681 1.094702 8.554470 2.184763 5.729615 7.476808 8.798432 4.899394 5.286729 7.418106 2.508884 7.878857 4.362056 9.392402 0.000000 7.576328 4.557391 7.727828 7.309925 6.140431 5.469189 3.941407 6.211733 3.426353 5.817243 3.438574 7.621774 2.169586 6.940285 2.185055 8.519001 1.095219 8.217250 6.964628 8.766838 8.872088 5.935519 6.192139 4.348810 8.133261 2.527040 6.935461 2.520943 9.586895 0.000000 10.849586 4.555462 7.884146 7.658329 6.135193 5.468635 6.211339 3.942558 5.818116 3.427591 7.621440 3.437930 6.940039 2.169354 8.517633 2.185202 8.216743 1.095219 7.165003 9.172073 10.313026 5.941489 6.111078 8.133886 4.348542 6.936177 2.526591 9.585413 2.520997 9.107261 0.000000 3.934606 8.222963 2.087044 3.455512 4.222411 5.549551 6.544949 6.333541 7.753673 7.584712 6.559316 6.133767 8.791051 8.497626 7.745109 7.217512 8.783128 8.332343 3.123288 1.108145 2.151201 5.495378 4.351872 5.825116 5.329273 9.726572 9.473443 8.010384 7.364493 9.729483 9.221578 0.000000 3.079318 7.783940 2.115445 2.280310 3.822036 4.910492 5.738670 6.007409 7.087575 7.298879 5.481891 6.036785 8.032122 8.396754 6.640333 7.311991 7.834041 8.398936 2.475779 1.104117 2.197989 4.612745 4.281963 4.572679 5.236878 9.055318 9.367571 6.777080 7.601102 8.754672 9.387685 1.805052 0.000000 2.552102 9.443686 3.409481 4.715582 5.562714 6.881969 7.446611 7.980849 8.676675 9.122205 7.013798 8.112873 9.419505 10.215149 7.897565 9.314226 9.065522 10.298109 4.474519 2.175913 1.101543 6.850427 5.609521 6.169633 7.417746 10.404154 11.102181 7.847363 9.611840 9.838324 11.254867 2.470379 2.596656 0.000000 2.545927 8.309158 2.633625 4.636584 4.660426 6.086991 6.567035 7.069324 7.632118 8.052633 6.299978 7.315258 8.353615 9.098753 7.144368 8.445780 8.130425 9.271932 3.931764 2.187121 1.100028 6.340167 4.411620 5.676104 6.805380 9.253782 9.906356 7.245140 8.839329 8.902639 10.204523 2.576236 3.113219 1.812910 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14BrNO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="4.425112"
                                 y3="0.523402"
                                 z3="-0.247429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.63268"
                                 y3="1.134365"
                                 z3="-0.594966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.919858"
                                 y3="-1.722556"
                                 z3="-0.503054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.208364"
                                 y3="-1.320688"
                                 z3="1.721056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.12323"
                                 y3="-0.799055"
                                 z3="-0.144426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.265843"
                                 y3="-0.230774"
                                 z3="0.616346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.366762"
                                 y3="1.280034"
                                 z3="0.410472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.565347"
                                 y3="-0.942581"
                                 z3="0.250028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.501737"
                                 y3="1.877603"
                                 z3="-0.186024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.652854"
                                 y3="-0.253386"
                                 z3="-0.337837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.299412"
                                 y3="2.127094"
                                 z3="0.800279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.710207"
                                 y3="-2.333264"
                                 z3="0.480237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.579239"
                                 y3="3.270218"
                                 z3="-0.408213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.844037"
                                 y3="-0.919649"
                                 z3="-0.703285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.358711"
                                 y3="3.519216"
                                 z3="0.593176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.891521"
                                 y3="-3.015675"
                                 z3="0.129155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.503777"
                                 y3="4.090456"
                                 z3="-0.017971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.961054"
                                 y3="-2.302607"
                                 z3="-0.469886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.002755"
                                 y3="-1.271171"
                                 z3="0.480409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.235162"
                                 y3="-2.167176"
                                 z3="-0.006067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.336023"
                                 y3="-1.435466"
                                 z3="-0.759345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.009986"
                                 y3="-0.438797"
                                 z3="1.673049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.140262"
                                 y3="-0.776276"
                                 z3="-1.165753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.586479"
                                 y3="1.676771"
                                 z3="1.263878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.874665"
                                 y3="-2.877942"
                                 z3="0.935676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.478113"
                                 y3="3.681224"
                                 z3="-0.877189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.653386"
                                 y3="-0.340651"
                                 z3="-1.157731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.476944"
                                 y3="4.155439"
                                 z3="0.901638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.982875"
                                 y3="-4.089996"
                                 z3="0.318526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.557677"
                                 y3="5.171332"
                                 z3="-0.186221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.883179"
                                 y3="-2.823376"
                                 z3="-0.749154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.313507"
                                 y3="-3.250841"
                                 z3="-0.224052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.287396"
                                 y3="-2.008684"
                                 z3="1.085366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.326972"
                                 y3="-1.849134"
                                 z3="-0.513789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.167558"
                                 y3="-1.44097"
                                 z3="-1.846382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C16H14BrNO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">334.0800999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14BrNO3/c17-9-10-20-16(19)18-15-11-5-1-3-7-13(11)21-14-8-4-2-6-12(14)15/h1-8,15,18H,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,17,18,11,12,13,14,21,20,7,8,9,10,6,19,1,5,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,19.1/rA:35BrOOO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s2s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3s4s5;s3;s1s20;s6;s5;s11;s12;s13;s14;s15;s16;s17;s18;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3835608 0.1329451 0.1036538</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= 11781 NPrTT= 60153 LenC2= 10419 LenP2D= 33367.</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= 239 RedAO= T EigKep= 5.86D-04 NBF= 239</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 239 1.00D-06 EigRej= -1.00D+00 NBFU= 239</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= 233 233 233 233 234 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">-910.455269543806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.373607993372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.081661550435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.656690495290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283082501918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.636360519688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020329975602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.743534527213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107174007524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.776386592150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032852064937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777447154808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001060562658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777656887396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000209732588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777672015726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015128330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777673670102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001654376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777673826529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777673836127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777673837929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777673838134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.777673838154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-910.777673838</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.975408378730e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.221636947377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.861736998826e+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=418390663.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      193243 IEndB=      193243 NGot=   939524096 MDV=   528045314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   528045314 LenY=   527987752</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=  28680 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= 939523503 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=418208024.</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= 28680 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= 1.22D-14 1.00D-09 XBig12= 4.81D+02 9.21D+00.</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= 1.22D-14 1.00D-09 XBig12= 9.97D+01 2.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 5.07D-01 7.05D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.35D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 5.11D-08 2.08D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 6.60D-12 2.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 1.53D-15 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 521 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 201.28 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">234.161 18.020 254.824 28.698 -3.581 114.844</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.654 19.244 466.530 89.001 -18.505 226.115</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">PT3196.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T01:07:45.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.81677 -18.80702 -18.75250 -14.03660 -10.05134 -9.97739 -9.97552 -9.97307 -9.96691 -9.96422 -9.92798 -9.92556 -9.91795 -9.91637 -9.91546 -9.91499 -9.91301 -9.91253 -9.91236 -9.90921 -1.01248 -1.00148 -0.93407 -0.86636 -0.79356 -0.78575 -0.76143 -0.72966 -0.70309 -0.68916 -0.68675 -0.66927 -0.63095 -0.58754 -0.58582 -0.56997 -0.54691 -0.54527 -0.51892 -0.50594 -0.50444 -0.46628 -0.44612 -0.43945 -0.43726 -0.42424 -0.42118 -0.41059 -0.40401 -0.39920 -0.39362 -0.38947 -0.38722 -0.38237 -0.37115 -0.36611 -0.34394 -0.34272 -0.33919 -0.33642 -0.32182 -0.31245 -0.30891 -0.30336 -0.29160 -0.25938 -0.24710 -0.24488 -0.24333 -0.24135 -0.23974 -0.22970 -0.22072 -0.19636</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.05986 -0.05896 -0.05051 -0.04225 -0.02371 -0.00925 0.03425 0.03958 0.04351 0.04989 0.05738 0.08260 0.08553 0.08693 0.09258 0.10471 0.11115 0.11591 0.12640 0.12702 0.13239 0.13531 0.13874 0.14291 0.14753 0.15810 0.16381 0.17488 0.17869 0.18691 0.19269 0.19598 0.21184 0.21300 0.22157 0.22500 0.23224 0.24902 0.25361 0.25945 0.26404 0.26841 0.27717 0.27939 0.28396 0.28607 0.29691 0.30123 0.30871 0.31346 0.31494 0.31924 0.32608 0.32873 0.33693 0.34395 0.35262 0.35711 0.35848 0.36169 0.36340 0.36521 0.37508 0.38118 0.38863 0.39773 0.39861 0.40592 0.40655 0.41073 0.42159 0.43223 0.43862 0.45061 0.45853 0.46836 0.47058 0.47526 0.48158 0.48798 0.50090 0.50749 0.50945 0.52550 0.53174 0.54488 0.55743 0.60091 0.60167 0.61018 0.61372 0.62178 0.62723 0.63598 0.64235 0.68087 0.69095 0.70056 0.70591 0.73671 0.76128 0.78011 0.80514 0.81199 0.82309 0.82970 0.84671 0.85508 0.87028 0.88738 0.91320 0.92294 0.93643 0.94096 0.95461 0.96178 0.96299 0.97837 1.00187 1.00351 1.01611 1.04327 1.05939 1.07268 1.08214 1.12101 1.12441 1.13785 1.16022 1.16774 1.18279 1.19336 1.20309 1.24004 1.26374 1.29147 1.31732 1.44630 1.46189 1.48791 1.50331 1.64527 1.71988 1.77619 6.23710 22.27730 22.37630 22.38228 22.45628 22.51868 22.54036 22.56290 22.57699 22.58461 22.62578 22.66412 22.67026 22.67926 22.72758 22.77706 22.78108 31.49801 41.50008 41.54070 41.54980</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 N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.024802 -0.274282 -0.295571 -0.289991 -0.355782 -0.325477 0.346427 0.333768 0.101605 0.102011 -0.352259 -0.363600 -0.356967 -0.356673 -0.262976 -0.261311 -0.219905 -0.218822 0.310500 -0.248460 -0.627034 0.287891 0.325016 0.256776 0.248452 0.259279 0.260065 0.232603 0.231229 0.233502 0.233807 0.230587 0.276617 0.272680 0.291099</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br O O O N 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="21">-0.024802 -0.274282 -0.295571 -0.289991 -0.030766 -0.037586 0.346427 0.333768 0.101605 0.102011 -0.095483 -0.115148 -0.097688 -0.096608 -0.030373 -0.030082 0.013597 0.014986 0.310500 0.258744 -0.063256</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">-4.43822346e-02 -7.71928071e-01 -7.93832977e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34161082e+02 1.80195869e+01 2.54823559e+02 2.86978377e+01 -3.58071117e+00 1.14844429e+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">-3.6656 -0.0003 -0.0001 0.0004 3.2139 7.0889 11.5860 13.3393 25.2330</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">11.2899 12.7065 25.2137 35.5004 56.1063 76.0140 112.2191 122.7126 155.0702 184.8397 222.9756 234.8392 252.0119 298.5663 303.2627 324.8386 370.2095 396.8462 402.8564 436.0021 461.5286 508.4454 520.2809 535.3155 556.2397 573.3217 594.3666 596.6722 620.0767 650.5269 670.7060 691.3040 712.9632 725.4231 753.7160 766.9256 767.8874 801.6243 829.4092 857.5258 867.7530 869.6461 892.5291 917.0885 950.2776 954.7030 974.7913 982.4755 984.7024 986.6964 1031.1759 1033.9128 1050.8154 1089.4212 1091.4865 1115.8738 1168.4732 1169.2310 1173.6960 1175.1238 1184.7841 1208.3605 1212.9496 1216.3584 1229.2553 1243.5140 1277.9225 1284.7884 1318.6640 1326.0970 1356.6794 1390.4865 1393.4783 1427.3497 1442.1429 1447.4139 1461.0063 1473.1756 1474.9063 1483.2932 1581.9606 1603.0606 1612.3624 1632.7247 1666.2288 2989.8736 3009.1569 3056.2473 3075.3321 3129.4847 3130.3754 3141.8181 3141.9393 3143.4582 3160.1185 3160.4902 3173.7174 3174.0710 3556.2690</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">9.7843 7.5706 5.1899 9.3766 11.4636 4.6243 4.1874 4.3013 7.3639 5.1346 4.6963 4.0331 5.1852 4.7228 4.3491 3.7896 6.5790 3.7062 4.7319 3.3642 3.2001 3.7474 4.0352 3.8178 2.8763 4.2173 1.8985 5.2443 4.0681 6.8405 6.1150 11.3093 4.3188 3.9187 3.6127 1.3383 1.3396 3.1674 4.7835 2.2788 1.4884 1.6233 5.5737 2.5687 1.5388 1.3992 2.6847 1.7266 1.3638 1.4572 2.2756 2.0021 2.9822 4.0933 2.1902 2.1749 1.0817 1.1544 1.7347 1.9431 1.9267 2.0710 2.0370 1.3569 1.7881 2.0700 1.1729 1.4491 1.3055 1.6266 1.3061 6.6954 10.4611 1.1073 2.4833 2.4921 1.1703 1.6639 2.5362 2.4531 6.6534 7.5514 6.8539 7.2658 9.6830 1.0612 1.0829 1.0597 1.0995 1.0873 1.0877 1.0893 1.0894 1.1095 1.0944 1.0944 1.0999 1.0999 1.0777</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0007 0.0007 0.0019 0.0070 0.0213 0.0157 0.0311 0.0382 0.1043 0.1034 0.1376 0.1310 0.1940 0.2480 0.2357 0.2356 0.5313 0.3439 0.4525 0.3768 0.4016 0.5708 0.6436 0.6446 0.5243 0.8167 0.3952 1.1001 0.9216 1.7056 1.6207 3.1844 1.2935 1.2150 1.2092 0.4638 0.4654 1.1992 1.9388 0.9873 0.6603 0.7233 2.6160 1.2729 0.8187 0.7514 1.5030 0.9820 0.7791 0.8358 1.4257 1.2610 1.9402 2.8623 1.5373 1.5956 0.8701 0.9299 1.4079 1.5809 1.5934 1.7816 1.7657 1.1828 1.5920 1.8859 1.1286 1.4093 1.3375 1.6853 1.4163 7.6271 11.9681 1.3291 3.0430 3.0761 1.4718 2.1276 3.2506 3.1799 9.8103 11.4334 10.4981 11.4120 15.8391 5.5891 5.7776 5.8318 6.1268 6.2737 6.2800 6.3353 6.3363 6.4597 6.4392 6.4404 6.5274 6.5289 8.0307</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.1438 0.8747 0.7198 0.8387 5.2025 3.2521 0.1545 0.9618 0.6527 2.1039 1.8914 5.3427 0.0850 3.0129 1.2859 26.8661 0.8730 8.2570 0.8918 9.4608 3.5150 20.0866 0.0250 10.6093 12.5182 16.7276 51.0375 7.7661 31.8291 1.0222 3.3807 17.0889 5.1758 1.6359 19.0986 66.2354 109.8995 0.5423 3.3277 15.2401 1.4186 3.0173 35.6429 18.7431 43.2109 5.6949 56.8031 66.4264 9.9324 26.0499 0.3426 11.9323 6.9946 145.2995 35.8544 48.1143 4.8876 28.4634 29.2500 2.1253 245.3134 100.3646 1.8354 3.1993 45.2749 213.0612 32.5547 0.7759 64.4947 6.6755 2.6454 5.8859 0.8382 12.9884 122.5995 4.1328 74.7962 348.6769 141.6282 21.8845 46.9265 8.8497 26.7953 0.8770 309.1083 42.4810 5.1491 23.3412 4.2969 1.3077 0.6377 6.5968 12.9633 6.5505 20.5938 12.2516 26.2857 5.4999 32.6632</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">35 8 8 8 7 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</array>
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