<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121593</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-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="2.73834"
                        y3="-0.21125"
                        z3="-1.59495"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.47882"
                        y3="-0.56045"
                        z3="-0.16221"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.78096"
                        y3="0.85464"
                        z3="1.07991"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.71252"
                        y3="0.22515"
                        z3="0.10544"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70077"
                        y3="1.43088"
                        z3="-0.81551"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.8070"
                        y3="-0.78307"
                        z3="-0.19506"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70048"
                        y3="-0.1084"
                        z3="0.3567"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80461"
                        y3="-1.02477"
                        z3="-0.09622"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.68247"
                        y3="0.51903"
                        z3="1.17819"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.64733"
                        y3="1.98111"
                        z3="-0.77423"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.89834"
                        y3="2.13161"
                        z3="-0.5397"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.52897"
                        y3="1.14151"
                        z3="-1.86057"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.80159"
                        y3="-0.34074"
                        z3="-0.06724"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.73653"
                        y3="-1.65881"
                        z3="0.46295"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.73672"
                        y3="-1.15687"
                        z3="-1.22617"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.41532"
                        y3="-2.00972"
                        z3="-0.42674"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.53515"
                        y3="-1.18956"
                        z3="0.72121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 Br 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.95629999999994</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/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,8,4,7,1,3,2/E:(1,2)/CRV:5.3,7.1/rA:17BrOO1CCCC3CHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s7;s4;s5;s5;s5;s6;s6;s6;s8;s8;/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-27904.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=000121593.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">000121593</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">78.9183361 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">8 4 7 7 5 6 9 10 11 12 13 14 15 8 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.9442 1.4869 1.3654 1.207 1.5173 1.5181 1.1127 1.0956 1.1005 1.0979 1.096 1.0977 1.099 1.5047 1.1095 1.1086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">4 2 2 2 5 5 6 4 4 4 10 10 11 4 4 4 13 13 14 2 2 3 1 1 1 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">7 5 6 9 6 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 8 8 7 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">118.2485 107.7089 102.22 106.8992 114.4059 112.0307 112.6879 111.6863 111.0718 111.6868 107.5017 107.6626 106.996 111.2924 111.4018 111.4375 108.0797 107.7412 106.676 123.3282 108.5274 128.1221 109.2465 108.0802 108.3074 111.8924 110.6177 108.5976</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">7 7 7 4 4 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">5 6 9 3 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 1 16 17 1 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">77.3991 -161.7396 -43.1676 4.126 -177.4654 171.9849 -68.0113 51.3517 59.0998 179.1036 -61.5334 -70.7316 49.2722 168.6352 -178.5182 60.7852 -58.2281 -62.4116 176.8918 57.8785 67.0938 -53.6028 -172.6161 100.0119 -19.6295 -140.8551 -81.6783 158.6803 37.4546</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">83</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">102</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">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2145 NPrTT= 10476 LenC2= 2111 LenP2D= 7701.</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= 99 RedAO= T EigKep= 4.72D-03 NBF= 99</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 83</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="45">0.00125 0.00361 0.00530 0.00566 0.02181 0.04167 0.04415 0.05181 0.05491 0.05666 0.05718 0.05795 0.06200 0.07539 0.07922 0.15112 0.15217 0.15945 0.16001 0.16003 0.16028 0.16036 0.16309 0.17085 0.17609 0.19302 0.21603 0.24124 0.25325 0.26842 0.30636 0.30760 0.32352 0.32625 0.32694 0.33044 0.33700 0.33836 0.33925 0.34087 0.34155 0.35114 0.37098 0.51214 0.90315</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.76533235D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00163875 0.00000161 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000155 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="73">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="73">3.83246 2.86433 2.62206 2.36788 2.89961 2.88957 2.09026 2.08857 2.08417 2.08639 2.08800 2.08501 2.08630 2.86731 2.07461 2.07385 2.04091 1.89137 1.83537 1.86161 1.99621 1.92360 1.94783 1.91455 1.93635 1.92986 1.88684 1.89267 1.90252 1.91534 1.93740 1.93211 1.89212 1.89198 1.89380 2.17889 1.92511 2.17911 1.91271 1.84177 1.84059 1.95916 1.93156 1.97132 1.42244 -2.71893 -0.64834 0.07705 -3.07747 3.12475 -1.07498 1.03815 1.08390 -3.11583 -1.00271 -1.12734 0.95611 3.06924 3.12251 1.03134 -1.07300 -1.08789 3.10412 0.99978 1.11077 -0.98041 -3.08475 1.53268 -0.50778 -2.72785 -1.62184 2.62089 0.40082</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="73">-0.00004 -0.00002 0.00004 0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="73">-0.00026 -0.00015 0.00005 0.00003 0.00002 0.00012 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00009 0.00001 0.00000 -0.00021 0.00001 0.00002 -0.00011 0.00000 0.00004 0.00003 -0.00012 0.00011 -0.00009 0.00014 -0.00004 0.00000 -0.00002 0.00005 -0.00008 0.00005 0.00001 0.00000 -0.00012 0.00006 0.00006 0.00031 0.00018 0.00015 -0.00027 -0.00025 -0.00006 -0.00093 -0.00091 -0.00093 -0.00022 -0.00015 -0.00123 -0.00107 -0.00105 -0.00126 -0.00110 -0.00109 -0.00133 -0.00117 -0.00115 0.00047 0.00040 0.00043 0.00050 0.00042 0.00045 0.00058 0.00050 0.00053 -0.00059 -0.00085 -0.00037 -0.00052 -0.00078 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="73">-0.00020 0.00009 0.00007 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00018 0.00002 -0.00001 0.00022 -0.00027 0.00012 0.00014 -0.00006 -0.00004 0.00012 -0.00001 -0.00010 -0.00006 0.00012 -0.00001 0.00007 -0.00001 -0.00009 0.00009 -0.00002 0.00000 0.00003 0.00011 0.00001 -0.00011 0.00011 -0.00017 -0.00012 0.00008 0.00002 0.00006 0.00004 -0.00011 0.00015 -0.00086 -0.00083 -0.00083 -0.00076 -0.00078 -0.00076 -0.00069 -0.00071 -0.00085 -0.00077 -0.00079 -0.00027 -0.00018 -0.00022 -0.00056 -0.00047 -0.00051 -0.00056 -0.00047 -0.00051 -0.00066 -0.00057 -0.00073 -0.00063 -0.00054 -0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="73">-0.00046 -0.00006 0.00012 0.00007 0.00000 0.00013 -0.00003 -0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00001 -0.00009 0.00003 -0.00001 0.00001 -0.00026 0.00015 0.00003 -0.00007 0.00000 0.00015 -0.00013 0.00000 -0.00014 0.00025 -0.00005 0.00007 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00002 -0.00001 0.00006 -0.00005 0.00042 0.00001 0.00003 -0.00019 -0.00023 0.00000 -0.00089 -0.00103 -0.00077 -0.00109 -0.00099 -0.00206 -0.00183 -0.00183 -0.00203 -0.00179 -0.00179 -0.00218 -0.00194 -0.00194 0.00020 0.00021 0.00021 -0.00006 -0.00005 -0.00005 0.00002 0.00003 0.00002 -0.00125 -0.00142 -0.00110 -0.00115 -0.00132 -0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="73">3.83200 2.86427 2.62218 2.36795 2.89961 2.88970 2.09023 2.08856 2.08414 2.08641 2.08799 2.08497 2.08631 2.86722 2.07464 2.07384 2.04092 1.89110 1.83552 1.86164 1.99615 1.92361 1.94798 1.91441 1.93636 1.92971 1.88710 1.89262 1.90260 1.91531 1.93736 1.93212 1.89214 1.89200 1.89382 2.17888 1.92517 2.17906 1.91313 1.84178 1.84062 1.95896 1.93133 1.97132 1.42155 -2.71996 -0.64911 0.07596 -3.07845 3.12269 -1.07681 1.03632 1.08187 -3.11763 -1.00450 -1.12952 0.95417 3.06729 3.12272 1.03155 -1.07279 -1.08795 3.10407 0.99973 1.11079 -0.98038 -3.08472 1.53142 -0.50920 -2.72895 -1.62299 2.61957 0.39982</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">0.000057 0.000017 0.006544 0.001639</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.573409e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">8 4 7 7 5 6 9 10 11 12 13 14 15 8 16 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">2.0281 1.5157 1.3875 1.253 1.5344 1.5291 1.1061 1.1052 1.1029 1.1041 1.1049 1.1033 1.104 1.5173 1.0978 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">4 2 2 2 5 5 6 4 4 4 10 10 11 4 4 4 13 13 14 2 2 3 1 1 1 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">7 5 6 9 6 9 9 10 11 12 11 12 12 13 14 15 14 15 15 3 8 8 7 16 17 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">116.9354 108.3673 105.1592 106.6626 114.3746 110.2143 111.6025 109.6954 110.9448 110.5727 108.1082 108.4418 109.0066 109.7409 111.005 110.7018 108.4102 108.4025 108.507 124.8412 110.3005 124.8539 109.5902 105.5255 105.458 112.2513 110.67 112.9483</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">7 7 7 4 4 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">5 6 9 3 8 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 1 16 17 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">81.5001 -155.7832 -37.147 4.4146 -176.3259 179.0351 -61.5918 59.4815 62.1029 -178.5241 -57.4508 -64.5919 54.7811 175.8544 178.9069 59.0913 -61.4784 -62.3314 177.853 57.2834 63.6423 -56.1733 -176.7429 87.8159 -29.0935 -156.2944 -92.9247 150.1659</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.738341"
                                 y3="-0.211249"
                                 z3="-1.594945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.478819"
                                 y3="-0.560445"
                                 z3="-0.162211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.780963"
                                 y3="0.854636"
                                 z3="1.079907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.71252"
                                 y3="0.225149"
                                 z3="0.105438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.700769"
                                 y3="1.430879"
                                 z3="-0.815513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.807002"
                                 y3="-0.783067"
                                 z3="-0.19506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.700482"
                                 y3="-0.108399"
                                 z3="0.356703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.804611"
                                 y3="-1.024771"
                                 z3="-0.096224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.682474"
                                 y3="0.51903"
                                 z3="1.178194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.647333"
                                 y3="1.981112"
                                 z3="-0.77423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.898337"
                                 y3="2.131614"
                                 z3="-0.539695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.528973"
                                 y3="1.141512"
                                 z3="-1.860572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.80159"
                                 y3="-0.340742"
                                 z3="-0.067239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.736528"
                                 y3="-1.658814"
                                 z3="0.462953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.736721"
                                 y3="-1.156865"
                                 z3="-1.226168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.415315"
                                 y3="-2.009718"
                                 z3="-0.426742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.535153"
                                 y3="-1.189561"
                                 z3="0.721206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.95629999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,8,4,7,1,3,2/E:(1,2)/CRV:5.3,7.1/rA:17BrOO1CCCC3CHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s7;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc: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="x:label" size="99">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="99">1.21361 0.77153 1.26897 1.29517 1.09500 0.45752 0.47756 0.30240 0.02560 0.02105 0.02489 1.13238 0.85928 0.95189 0.88345 0.99513 1.20728 1.23160 0.13907 0.41342 0.43500 1.13245 0.85922 0.97430 0.83589 1.30717 1.06674 1.03702 0.42908 0.25377 0.29984 1.17449 0.81410 0.75415 0.52307 0.72441 0.85623 0.95369 0.00984 0.02685 0.12602 1.17419 0.81434 0.72713 0.67996 0.93828 0.89414 0.90536 0.22786 0.16354 0.17581 1.17420 0.81430 0.72764 0.68469 0.89792 0.90074 0.93337 0.16518 0.17719 0.22494 1.17453 0.81406 0.80948 0.16649 0.85016 0.85053 0.78861 0.00337 0.07829 0.11773 1.17431 0.81414 0.71839 0.89171 0.89258 0.91344 0.84307 0.18786 0.20278 0.17145 0.51078 0.25484 0.51106 0.26763 0.50963 0.23225 0.50953 0.25836 0.51154 0.27607 0.51184 0.25545 0.50986 0.25938 0.50165 0.19334 0.50174 0.20112</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3040 -1.4896 0.0845</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7449</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.3258 -57.0339 -59.8885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1891 1.2261 -3.8935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0903 0.3822 -2.4724 -4.1891 1.2261 -3.8935</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-67.1051 5.7366 69.6670 -16.0439 2.1387 29.2670 -18.5593 2.7184 22.6075 -5.7459</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1517.5317 -290.8595 -383.1669 58.2958 151.1860 56.5000 -12.6649 130.3902 -20.0792 -297.0213 -311.7856 -118.6677 -19.9633 46.8071 27.4931</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.701226"
                                 y3="-0.220767"
                                 z3="-1.70343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.458745"
                                 y3="-0.603333"
                                 z3="-0.220784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.766031"
                                 y3="0.746553"
                                 z3="1.248778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.716966"
                                 y3="0.196054"
                                 z3="0.05367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.705633"
                                 y3="1.439374"
                                 z3="-0.845461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.871269"
                                 y3="-0.76913"
                                 z3="-0.218606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.702336"
                                 y3="-0.185403"
                                 z3="0.413626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.880427"
                                 y3="-1.029971"
                                 z3="-0.034758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.677628"
                                 y3="0.493861"
                                 z3="1.118214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.623864"
                                 y3="2.03049"
                                 z3="-0.675295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.837828"
                                 y3="2.081429"
                                 z3="-0.619493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.669981"
                                 y3="1.148129"
                                 z3="-1.909825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.834177"
                                 y3="-0.264581"
                                 z3="-0.02088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.804335"
                                 y3="-1.658838"
                                 z3="0.430464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.861805"
                                 y3="-1.10179"
                                 z3="-1.271274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.578864"
                                 y3="-2.046602"
                                 z3="-0.318955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.677147"
                                 y3="-1.015173"
                                 z3="0.719812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.95629999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,8,4,7,1,3,2/E:(1,2)/CRV:5.3,7.1/rA:17BrOO1CCCC3CHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s7;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.511411 0.000000 3.660085 2.341342 0.000000 4.773003 1.515739 2.810090 0.000000 4.786709 2.473379 3.312847 1.534408 0.000000 5.792936 2.418216 4.204815 1.529095 2.574712 0.000000 2.911828 1.387534 1.253027 2.475499 3.165992 3.675746 0.000000 2.028051 2.385026 2.458736 3.801604 4.428851 4.762400 1.517314 0.000000 5.258016 2.117175 2.460156 1.106116 2.179633 2.192491 2.573338 4.038708 0.000000 5.872121 3.439673 4.103894 2.172329 1.105226 2.847393 4.142407 5.483188 2.544262 0.000000 4.358891 2.740551 2.800838 2.186475 1.102897 3.524384 2.928816 4.172725 2.499053 1.787634 0.000000 4.585186 2.718009 4.009014 2.182651 1.104068 2.824747 3.578354 4.567865 3.097926 1.792350 1.796798 0.000000 6.748658 3.398273 4.878149 2.168023 2.848525 1.104924 4.557961 5.765649 2.554109 2.675905 3.852299 3.201188 0.000000 6.077233 2.653302 4.382130 2.182881 3.526195 1.103337 3.803687 4.749621 2.525190 3.855700 4.354212 3.826588 1.791156 0.000000 5.648918 2.669585 4.788343 2.179571 2.824104 1.104021 4.047438 4.901315 3.107738 3.197341 3.828078 2.624943 1.791623 1.791513 0.000000 2.551498 2.498902 3.304573 4.003854 4.818418 4.630949 2.183813 1.097837 4.373116 5.866224 4.792845 4.826196 5.706615 4.463678 4.638870 0.000000 2.550248 3.299720 2.652517 4.606413 5.261524 5.632592 2.163827 1.097432 4.626010 6.270814 4.872138 5.521991 6.596162 5.526724 5.886588 1.830057 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5961246 0.5863677 0.5596126</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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17.</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</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= 2145 NPrTT= 10476 LenC2= 2110 LenP2D= 7660.</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= 99 RedAO= T EigKep= 4.88D-03 NBF= 99</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99</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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17.</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">-359.100949268780</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.082836793354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.018112475426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.224847482311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.142010688957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-358.834821585888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.390025896423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.284157848060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.449336262172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.318687041893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034529193833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319500299610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000813257717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319537205068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036905458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319540513527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003308459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319540657599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319540666277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319540667351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319540667391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.319540667395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-359.319540667</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.492039350063e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.567093077372e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.924015040105e+02</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=13230843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49175 IEndB=       49175 NGot=   939524096 MDV=   927221197</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   927221197 LenY=   927210955</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=   4950 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">-9.06465403e-01 -5.86066411e-01 3.32566995e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="17">35 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013103957 0.008456012 -0.018220012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230561 -0.015008206 -0.011251915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013133973 0.054995541 0.041996900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002617228 -0.004198478 0.002705948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003705526 0.011441579 -0.002003177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008101748 -0.003459212 0.000994540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004380575 -0.043516118 -0.026380983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002135269 -0.023056602 0.019122065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002436320 0.000913383 -0.004381654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005826618 0.001837379 0.001802637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001252075 0.001328190 0.001871130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000833491 -0.004535811 -0.003468349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004937577 0.003250610 0.001435616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000815194 -0.002129501 0.004016656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001842852 0.001440688 -0.004004217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000240567 0.007996782 0.000156125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865295 0.004243765 -0.004391312</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054995541</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013986082</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">-359.327854280278</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327901817707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047537429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327900419020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001398687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327902207075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001788055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327902240787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327902249247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327902250116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327902250132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327902250131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-359.327902250</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">3.487844857456e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.554019999590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.861456593198e+02</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=13230081.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49175 IEndB=       49175 NGot=   939524096 MDV=   927221197</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   927221197 LenY=   927210955</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=   4950 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="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" dictRef="x:label" size="99">O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="99">-18.814665 -18.773035 -10.044710 -9.971997 -9.970752 -9.899629 -9.896232 -1.017301 -0.941133 -0.768220 -0.730895 -0.663977 -0.635473 -0.568974 -0.504205 -0.465651 -0.429100 -0.425506 -0.406915 -0.399578 -0.378569 -0.360186 -0.354343 -0.343673 -0.326157 -0.322678 -0.299419 -0.267010 -0.259298 -0.249997 -0.235975 -0.101302 -0.020390 0.038292 0.047585 0.050855 0.058601 0.089443 0.107235 0.112077 0.124524 0.137392 0.141826 0.153874 0.162167 0.172710 0.181231 0.183012 0.191643 0.205591 0.255849 0.264755 0.269530 0.278067 0.285844 0.305791 0.307450 0.325135 0.337980 0.359537 0.371630 0.391731 0.424524 0.432570 0.451059 0.467486 0.483734 0.490331 0.542248 0.593537 0.659495 0.711837 0.789133 0.818305 0.838128 0.848121 0.900168 0.925906 0.957616 0.992350 1.037144 1.051097 1.082987 1.090813 1.111810 1.120190 1.203410 1.238559 1.254683 1.630622 1.691137 6.165875 22.350640 22.467495 22.565166 22.615168 22.621136 41.496588 41.510975</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="99">29.115761 29.117198 15.957835 15.960928 15.956677 15.956160 15.956238 2.483422 2.807796 0.907506 1.407502 1.319024 1.367476 1.654406 1.530726 1.417542 1.413365 1.412311 1.185914 1.613521 1.267040 1.412971 1.030733 1.335379 1.426714 1.403279 1.745753 2.175080 1.074443 0.851354 2.128190 1.716002 1.793089 1.046993 0.298122 1.453448 0.896006 1.065983 1.096745 1.206465 1.464719 1.057918 1.164679 1.054051 1.389290 1.053251 1.101798 1.063508 1.725224 1.323065 1.480654 1.591906 1.342714 1.521748 1.651827 1.412393 1.287865 0.961686 2.118183 1.555373 2.050497 2.111037 1.330473 2.073053 1.480141 2.051296 2.436325 1.747877 1.778768 2.791625 2.291460 2.704087 2.472770 2.786592 2.795974 2.821290 2.989075 2.816508 3.121111 2.803492 2.685600 2.683665 2.641143 2.659033 2.607969 2.587345 2.883178 2.689380 2.750064 5.135849 5.165759 3.043616 57.395274 57.414069 57.383245 57.373029 57.397235 105.848756 105.845026</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.487844857456D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT594.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 06:51:04 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br O O C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.046706 -0.248521 -0.195481 0.037136 -0.700601 -0.700166 0.346751 -0.809731 0.234382 0.221307 0.258119 0.232111 0.212382 0.232707 0.230755 0.305011 0.297132</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-9.89963 -9.89623 -1.01730 -0.94113 -0.76822 -0.73089 -0.66398 -0.63547 -0.56897 -0.50420 -0.46565 -0.42910 -0.42551 -0.40692 -0.39958 -0.37857 -0.36019 -0.35434 -0.34367 -0.32616 -0.32268 -0.29942 -0.26701 -0.25930 -0.25000 -0.23598</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="68">-0.10130 -0.02039 0.03829 0.04759 0.05085 0.05860 0.08944 0.10724 0.11208 0.12452 0.13739 0.14183 0.15387 0.16217 0.17271 0.18123 0.18301 0.19164 0.20559 0.25585 0.26476 0.26953 0.27807 0.28584 0.30579 0.30745 0.32513 0.33798 0.35954 0.37163 0.39173 0.42452 0.43257 0.45106 0.46749 0.48373 0.49033 0.54225 0.59354 0.65949 0.71184 0.78913 0.81831 0.83813 0.84812 0.90017 0.92591 0.95762 0.99235 1.03714 1.05110 1.08299 1.09081 1.11181 1.12019 1.20341 1.23856 1.25468 1.63062 1.69114 6.16588 22.35064 22.46749 22.56517 22.61517 22.62114 41.49659 41.51098</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc: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:occupation"
                               size="99">O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="99">-18.81467 -18.77303 -10.04471 -9.97200 -9.97075 -9.89963 -9.89623 -1.01730 -0.94113 -0.76822 -0.73089 -0.66398 -0.63547 -0.56897 -0.50420 -0.46565 -0.42910 -0.42551 -0.40692 -0.39958 -0.37857 -0.36019 -0.35434 -0.34367 -0.32616 -0.32268 -0.29942 -0.26701 -0.25930 -0.25000 -0.23598 -0.10130 -0.02039 0.03829 0.04759 0.05085 0.05860 0.08944 0.10724 0.11208 0.12452 0.13739 0.14183 0.15387 0.16217 0.17271 0.18123 0.18301 0.19164 0.20559 0.25585 0.26476 0.26953 0.27807 0.28584 0.30579 0.30745 0.32513 0.33798 0.35954 0.37163 0.39173 0.42452 0.43257 0.45106 0.46749 0.48373 0.49033 0.54225 0.59354 0.65949 0.71184 0.78913 0.81831 0.83813 0.84812 0.90017 0.92591 0.95762 0.99235 1.03714 1.05110 1.08299 1.09081 1.11181 1.12019 1.20341 1.23856 1.25468 1.63062 1.69114 6.16588 22.35064 22.46749 22.56517 22.61517 22.62114 41.49659 41.51098</array>
                        <matrix cols="99"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="99">0.00006 0.00003 -0.00052 -0.00008 -0.00002 -0.00001 -0.00004 0.00823 0.00208 0.43726 0.21493 0.35144 0.00083 0.09088 0.03122 0.03015 0.01535 -0.08352 -0.03643 -0.02276 0.07340 -0.01514 0.02618 -0.05089 -0.01652 -0.02113 0.00237 0.00096 0.00258 -0.00005 0.00121 0.13490 -0.10337 -0.03688 0.01112 0.02239 -0.01612 0.00571 -0.02388 0.03831 -0.03625 -0.02016 0.05239 -0.00484 -0.00964 0.00416 -0.00385 0.00312 0.02104 -0.00524 0.02677 -0.01669 0.04766 -0.02225 -0.00963 0.00388 0.00833 -0.00734 -0.04886 -0.00275 -0.06224 -0.05581 0.11978 -0.00486 -0.00738 -0.01541 0.01125 -0.03006 -0.12076 -0.06122 0.01720 -0.01819 0.01940 -0.02272 0.04522 0.08599 -0.03907 -0.03812 0.00266 0.01895 0.00373 0.01738 0.00497 -0.02750 0.00611 -0.01512 -0.05985 0.03848 0.01985 -0.01237 0.02679 -2.16933 0.05571 -0.00016 -0.01767 0.00161 -0.00004 -0.00883 0.00091 -0.00004 0.00006 0.00132 0.00032 0.00201 0.00015 0.00013 -0.00403 -0.00096 0.25813 0.13894 0.26069 0.00260 0.07949 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                           <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   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  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="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="x:label" size="99">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="99">1.21561 0.76981 1.29155 1.29996 1.05026 0.49834 0.49723 0.29012 0.02605 0.02247 0.02496 1.13244 0.85925 0.95429 0.89959 0.99011 1.19880 1.21723 0.16239 0.41766 0.42409 1.13255 0.85914 0.97795 0.85978 1.30227 1.04137 1.02649 0.44433 0.28461 0.30190 1.17453 0.81408 0.75271 0.53627 0.71757 0.84381 0.95581 0.00971 0.03524 0.12652 1.17423 0.81435 0.72712 0.68543 0.93367 0.88256 0.90398 0.22071 0.15293 0.17750 1.17423 0.81433 0.72658 0.69138 0.88602 0.90166 0.93203 0.15378 0.17704 0.22519 1.17464 0.81408 0.81046 0.19755 0.83704 0.82164 0.78145 0.00666 0.08803 0.11323 1.17440 0.81412 0.72516 0.87876 0.89606 0.91438 0.80248 0.18089 0.21326 0.16743 0.51285 0.25056 0.50735 0.27800 0.50859 0.23783 0.50773 0.26573 0.50745 0.28115 0.50919 0.25900 0.50810 0.26435 0.50549 0.19388 0.50482 0.19254</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br O O C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.013614 -0.255854 -0.230395 0.033735 -0.672479 -0.682236 0.355203 -0.766951 0.236583 0.214645 0.253575 0.226543 0.211395 0.231807 0.227543 0.300628 0.302644</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.42847067e-01 -5.40856535e-01 3.30767999e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3965 -1.3747 0.0841</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7641</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-54.2995 -56.8382 -61.1702</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2142 1.5806 -4.0740</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1365 0.5978 -3.7343 -4.2142 1.5806 -4.0740</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-66.7160 9.7344 70.2505 -15.3270 3.0850 32.1382 -19.4189 3.9174 24.5661 -5.7168</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1528.7524 -285.1494 -431.8373 59.4632 159.1620 60.6218 -12.2916 130.9526 -21.7939 -298.6629 -323.3394 -127.7803 -18.5294 46.8922 30.0401</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">-359.3279023</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.813E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.741E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3318772,0.4444491,-2.7763263,-3.1331488,1.1751417,-3.0289556</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C5H9Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9428471 -0.5408565 0.0330768</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.70122623"
                        y3="-0.2207669"
                        z3="-1.70342991">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008455 -0.000014582 0.000025031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000021268 0.000053638 -0.000062284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003735 0.000027776 0.000000184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000027768 -0.000034635 0.000069808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000042137 0.000025151 -0.000001163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000033951 -0.000021060 -0.000012055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000067456 -0.000073692 0.000022235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016643 0.000064452 -0.000027772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000020249 0.000000387 -0.000009157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000014087 -0.000028659 0.000000850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007361 -0.000010907 0.000013225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000641 -0.000001822 0.000007478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002862 -0.000009013 0.000003385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005683 0.000005706 -0.000010501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005247 -0.000001608 0.000000629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004839 0.000003548 -0.000014090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003146 0.000015322 -0.000005801</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.45874459"
                        y3="-0.60333338"
                        z3="-0.22078444"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76603117"
                        y3="0.74655318"
                        z3="1.248778"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.71696593"
                        y3="0.19605355"
                        z3="0.05366997"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70563261"
                        y3="1.43937361"
                        z3="-0.8454608"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.8712695"
                        y3="-0.76913011"
                        z3="-0.21860644"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7023355"
                        y3="-0.18540255"
                        z3="0.41362591"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.88042678"
                        y3="-1.02997122"
                        z3="-0.03475774"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.67762786"
                        y3="0.49386109"
                        z3="1.1182144"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.62386439"
                        y3="2.03049022"
                        z3="-0.67529543"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.83782796"
                        y3="2.08142878"
                        z3="-0.61949341"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.66998144"
                        y3="1.14812876"
                        z3="-1.90982486"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.83417677"
                        y3="-0.26458071"
                        z3="-0.02088016"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.80433528"
                        y3="-1.6588384"
                        z3="0.43046394"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.86180492"
                        y3="-1.10179017"
                        z3="-1.27127404"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.57886372"
                        y3="-2.04660188"
                        z3="-0.31895525"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.67714684"
                        y3="-1.01517287"
                        z3="0.71981226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.95629999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,8,4,7,1,3,2/E:(1,2)/CRV:5.3,7.1/rA:17BrOO1CCCC3CHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s7;s4;s5;s5;s5;s6;s6;s6;s8;s8;/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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000121593</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Oct-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">45</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C5H9BrO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="2.70123"
                        y3="-0.22077"
                        z3="-1.70343"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.45875"
                        y3="-0.60333"
                        z3="-0.22078"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.76603"
                        y3="0.74655"
                        z3="1.24878"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.71697"
                        y3="0.19605"
                        z3="0.05367"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70563"
                        y3="1.43937"
                        z3="-0.84546"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.87127"
                        y3="-0.76913"
                        z3="-0.21861"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70234"
                        y3="-0.1854"
                        z3="0.41363"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.88043"
                        y3="-1.02997"
                        z3="-0.03476"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.67763"
                        y3="0.49386"
                        z3="1.11821"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.62386"
                        y3="2.03049"
                        z3="-0.6753"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.83783"
                        y3="2.08143"
                        z3="-0.61949"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.66998"
                        y3="1.14813"
                        z3="-1.90983"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.83418"
                        y3="-0.26458"
                        z3="-0.02088"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.80434"
                        y3="-1.65884"
                        z3="0.43046"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.86181"
                        y3="-1.10179"
                        z3="-1.27127"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.57886"
                        y3="-2.0466"
                        z3="-0.31896"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.67715"
                        y3="-1.01517"
                        z3="0.71981"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
               </bondArray>
               <formula concise="C 5 H 9 Br 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">171.95629999999994</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/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,8,4,7,1,3,2/E:(1,2)/CRV:5.3,7.1/rA:17BrOO1CCCC3CHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s7;s4;s5;s5;s5;s6;s6;s6;s8;s8;/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-28620.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=000121593-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">000121593</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">79 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">78.9183361 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="17">3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="17">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">0.000171 0.000055 0.107040 0.029865</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.197580e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">359.7619617644</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">223</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">99</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</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">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">17</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">17</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.701226"
                                 y3="-0.220767"
                                 z3="-1.70343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.458745"
                                 y3="-0.603333"
                                 z3="-0.220784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.766031"
                                 y3="0.746553"
                                 z3="1.248778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.716966"
                                 y3="0.196054"
                                 z3="0.05367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.705633"
                                 y3="1.439374"
                                 z3="-0.845461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.871269"
                                 y3="-0.76913"
                                 z3="-0.218606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.702336"
                                 y3="-0.185403"
                                 z3="0.413626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.880427"
                                 y3="-1.029971"
                                 z3="-0.034758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.677628"
                                 y3="0.493861"
                                 z3="1.118214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.623864"
                                 y3="2.03049"
                                 z3="-0.675295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.837828"
                                 y3="2.081429"
                                 z3="-0.619493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.669981"
                                 y3="1.148129"
                                 z3="-1.909825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.834177"
                                 y3="-0.264581"
                                 z3="-0.02088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.804335"
                                 y3="-1.658838"
                                 z3="0.430464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.861805"
                                 y3="-1.10179"
                                 z3="-1.271274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.578864"
                                 y3="-2.046602"
                                 z3="-0.318955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.677147"
                                 y3="-1.015173"
                                 z3="0.719812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.95629999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,8,4,7,1,3,2/E:(1,2)/CRV:5.3,7.1/rA:17BrOO1CCCC3CHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s7;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="153">0.000000 3.511412 0.000000 3.660085 2.341342 0.000000 4.773003 1.515739 2.810090 0.000000 4.786709 2.473379 3.312848 1.534409 0.000000 5.792936 2.418215 4.204814 1.529094 2.574712 0.000000 2.911827 1.387534 1.253027 2.475500 3.165994 3.675746 0.000000 2.028050 2.385026 2.458736 3.801604 4.428852 4.762400 1.517314 0.000000 5.258016 2.117174 2.460156 1.106115 2.179633 2.192490 2.573339 4.038708 0.000000 5.872121 3.439672 4.103893 2.172328 1.105225 2.847393 4.142407 5.483188 2.544261 0.000000 4.358891 2.740551 2.800838 2.186475 1.102897 3.524384 2.928817 4.172725 2.499052 1.787633 0.000000 4.585185 2.718009 4.009014 2.182651 1.104068 2.824747 3.578354 4.567865 3.097926 1.792350 1.796798 0.000000 6.748658 3.398272 4.878149 2.168023 2.848525 1.104924 4.557962 5.765649 2.554109 2.675905 3.852299 3.201188 0.000000 6.077232 2.653301 4.382129 2.182881 3.526195 1.103337 3.803687 4.749621 2.525189 3.855699 4.354211 3.826588 1.791156 0.000000 5.648918 2.669585 4.788343 2.179572 2.824104 1.104021 4.047438 4.901316 3.107737 3.197340 3.828078 2.624943 1.791623 1.791513 0.000000 2.551498 2.498902 3.304572 4.003854 4.818419 4.630949 2.183813 1.097837 4.373116 5.866224 4.792845 4.826196 5.706615 4.463678 4.638871 0.000000 2.550248 3.299720 2.652517 4.606413 5.261525 5.632591 2.163827 1.097432 4.626010 6.270814 4.872138 5.521991 6.596162 5.526723 5.886588 1.830057 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C5H9BrO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-2.223036"
                                 y3="-0.46847"
                                 z3="-0.008361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.178756"
                                 y3="0.184444"
                                 z3="-0.584148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.52948"
                                 y3="1.673062"
                                 z3="1.102369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.527704"
                                 y3="-0.016047"
                                 z3="0.077371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.374945"
                                 y3="-1.077198"
                                 z3="1.175111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.474042"
                                 y3="-0.41259"
                                 z3="-1.056351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.279086"
                                 y3="1.019144"
                                 z3="0.063248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.045203"
                                 y3="1.041024"
                                 z3="-0.677036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.810345"
                                 y3="0.956331"
                                 z3="0.522438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.351713"
                                 y3="-1.253461"
                                 z3="1.661298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.662185"
                                 y3="-0.744794"
                                 z3="1.948327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.021147"
                                 y3="-2.03102"
                                 z3="0.74614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="4.493751"
                                 y3="-0.559697"
                                 z3="-0.657087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.5131"
                                 y3="0.371645"
                                 z3="-1.831465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.144983"
                                 y3="-1.35513"
                                 z3="-1.527732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.92272"
                                 y3="0.86342"
                                 z3="-1.753466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.597578"
                                 y3="1.963097"
                                 z3="-0.455628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 5 H 9 Br 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">171.95629999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,8,4,7,1,3,2/E:(1,2)/CRV:5.3,7.1/rA:17BrOO1CCCC3CHHHHHHHHH/rB:;;s2;s4;s4;s2s3;s1s7;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.5961246 0.5863678 0.5596126</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= 2145 NPrTT= 10476 LenC2= 2110 LenP2D= 7660.</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= 99 RedAO= T EigKep= 4.88D-03 NBF= 99</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99</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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17.</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">-359.110320323444</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.035855244878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074465078565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.197173290400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161318045522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.176773528433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020399761967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.310118884443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133345356010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.326985883662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016866999218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327740056528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000754172866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327853055269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112998741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327863097774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010042506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327863539478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000441704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327863583007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327863584232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327863584295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-359.327863584295</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">-359.327863584</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.487846714031e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.554020512127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.861460153754e+02</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=13230245.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49339 IEndB=       49339 NGot=   939524096 MDV=   927221033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   927221033 LenY=   927210791</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=   4950 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=    17.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     18 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=11111111111111111</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= 939523823 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=13223522.</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= 4950 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 0 Test12= 3.90D-15 1.85D-09 XBig12= 9.11D+01 4.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 52 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 1 Test12= 3.90D-15 1.85D-09 XBig12= 3.29D+01 1.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 2 Test12= 3.90D-15 1.85D-09 XBig12= 9.61D-02 6.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 3 Test12= 3.90D-15 1.85D-09 XBig12= 2.99D-05 1.04D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 4 Test12= 3.90D-15 1.85D-09 XBig12= 2.88D-09 7.69D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.90D-15 1.85D-09 XBig12= 1.09D-13 3.96D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 236 with 54 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 74.38 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">91.267 5.076 70.309 -3.366 -1.487 61.555</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">126.909 17.090 126.099 -6.981 10.253 109.607</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">PT349.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Oct  3 06:52:47 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-18.81465 -18.77303 -10.04470 -9.97199 -9.97074 -9.89963 -9.89624 -1.01730 -0.94113 -0.76820 -0.73089 -0.66396 -0.63548 -0.56897 -0.50420 -0.46564 -0.42909 -0.42550 -0.40691 -0.39957 -0.37857 -0.36019 -0.35434 -0.34367 -0.32616 -0.32268 -0.29942 -0.26700 -0.25926 -0.24998 -0.23597</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="68">-0.10129 -0.02038 0.03830 0.04759 0.05087 0.05861 0.08944 0.10723 0.11208 0.12454 0.13740 0.14184 0.15388 0.16217 0.17270 0.18122 0.18301 0.19166 0.20559 0.25586 0.26475 0.26954 0.27807 0.28585 0.30583 0.30746 0.32513 0.33798 0.35952 0.37163 0.39174 0.42453 0.43264 0.45107 0.46749 0.48372 0.49035 0.54226 0.59353 0.65951 0.71184 0.78913 0.81835 0.83814 0.84812 0.90018 0.92590 0.95762 0.99235 1.03715 1.05110 1.08299 1.09082 1.11181 1.12019 1.20342 1.23857 1.25469 1.63062 1.69112 6.16589 22.35065 22.46750 22.56518 22.61517 22.62114 41.49660 41.51098</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br O O C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="17">0.013669 -0.255851 -0.230403 0.033699 -0.672540 -0.682201 0.355298 -0.767077 0.236582 0.214664 0.253599 0.226567 0.211386 0.231808 0.227533 0.300627 0.302640</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Br O O C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.013669 -0.255851 -0.230403 0.270280 0.022291 -0.011474 0.355298 -0.163809</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.65078506e-01 -1.22799041e-01 -6.47380667e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.12672128e+01 5.07551777e+00 7.03086559e+01 -3.36617702e+00 -1.48741685e+00 6.15545902e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.1322 -7.2288 0.0007 0.0009 0.0010 7.5043 29.1184 52.8739 81.3762</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="45">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="45">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
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               <property dictRef="cc:zeropoint">
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                  </list>
               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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</module>
