<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216395</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-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="2.43932"
                        y3="-0.82448"
                        z3="-0.59327"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.11647"
                        y3="-0.88447"
                        z3="0.57172"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.15581"
                        y3="-0.76553"
                        z3="-0.35294"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.68763"
                        y3="1.34124"
                        z3="0.28409"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.64526"
                        y3="1.20002"
                        z3="-0.45772"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.06952"
                        y3="-0.09725"
                        z3="0.6621"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.12924"
                        y3="-0.19512"
                        z3="-0.1423"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.4536"
                        y3="1.85081"
                        z3="-0.33072"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.57901"
                        y3="1.96111"
                        z3="1.19654"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.52715"
                        y3="1.32204"
                        z3="-1.55517"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.39166"
                        y3="1.95686"
                        z3="-0.14823"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.46711"
                        y3="-0.25594"
                        z3="1.68199"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" 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="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C4H5BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.94559999999996</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/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/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-32279.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=000216395.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">000216395</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">79 16 16 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">3 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 2 3 4 4 4 4 5 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 6 7 7 5 6 8 9 7 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">1.9953 1.4263 1.418 1.1931 1.5319 1.5356 1.1065 1.1084 1.51 1.1105 1.1071 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">6 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 2 2 4 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">7 6 8 9 8 9 9 7 10 11 10 11 11 2 4 12 4 12 12 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">110.9443 104.4314 112.0672 111.4016 113.3299 110.2191 105.5274 105.242 112.0784 112.8428 110.0009 110.9242 105.8332 109.2572 110.9336 106.3239 107.1361 106.1484 116.7932 118.0991 108.9912 132.8902</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11 11</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 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">1 4 12 3 5 7 10 11 7 10 11 7 10 11 1 2 12 1 2 12 1 2 12 2 3 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">-105.3107 14.9384 140.4147 176.2516 -5.1522 14.9523 -104.5911 136.0455 138.0164 18.473 -100.8904 -104.0053 136.4514 17.088 100.8338 -18.3405 -137.1406 -21.4061 -140.5803 100.6195 -139.4096 101.4161 -17.384 -6.7473 171.5625 114.1676 -67.5227 -129.0875 49.2222</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">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1326 NPrTT= 6588 LenC2= 1316 LenP2D= 5156.</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= 81 RedAO= T EigKep= 4.91D-03 NBF= 81</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81</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 8 out of a maximum of 73</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="30">0.00310 0.00737 0.02238 0.03480 0.04440 0.05013 0.05367 0.05690 0.06688 0.07129 0.08279 0.08541 0.10640 0.11658 0.14401 0.16795 0.21613 0.23146 0.26258 0.28138 0.30669 0.31433 0.32533 0.32736 0.32914 0.33030 0.33106 0.36994 0.41196 1.02166</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.27736414D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00121768 0.00000090</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000762 0.00000758</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="63">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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="63">3.90853 2.72748 2.74462 2.32551 2.91672 2.91214 2.07580 2.09121 2.89265 2.08887 2.07931 2.07108 1.90769 1.78963 1.99249 1.92600 1.96450 1.89108 1.89654 1.81846 1.94807 2.00128 1.88491 1.92000 1.88752 1.91849 1.92182 1.80330 1.85868 1.90562 2.05444 2.11044 1.88483 2.28786 -1.69537 0.38609 2.62119 3.08143 -0.07056 0.47825 -1.55149 2.57780 2.60821 0.57847 -1.57542 -1.53315 2.72029 0.56640 1.54292 -0.53637 -2.68074 -0.60596 -2.68524 1.45357 -2.70367 1.50022 -0.64415 -0.26922 2.86054 1.80414 -1.34928 -2.42258 0.70718</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="63">0.00002 -0.00008 0.00025 0.00014 -0.00006 0.00007 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00008 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00005 0.00000 -0.00004 -0.00006 0.00000 0.00005 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="63">-0.00004 -0.00017 0.00047 -0.00004 0.00004 -0.00013 -0.00004 -0.00003 -0.00030 0.00008 -0.00007 0.00000 -0.00008 -0.00027 -0.00021 0.00043 -0.00013 0.00006 0.00011 -0.00010 -0.00013 0.00018 -0.00037 0.00016 0.00020 -0.00004 0.00008 0.00002 -0.00009 0.00012 -0.00010 -0.00010 -0.00022 0.00024 0.00005 0.00008 -0.00002 0.00076 0.00088 0.00146 0.00201 0.00170 0.00102 0.00156 0.00126 0.00134 0.00189 0.00158 -0.00102 -0.00097 -0.00100 -0.00053 -0.00049 -0.00051 -0.00063 -0.00058 -0.00061 -0.00145 -0.00132 -0.00182 -0.00170 -0.00170 -0.00157</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="63">0.00036 -0.00010 0.00061 0.00010 -0.00028 0.00032 0.00005 -0.00008 0.00010 0.00000 0.00000 0.00001 -0.00032 -0.00009 0.00009 -0.00037 0.00011 0.00001 0.00022 -0.00001 -0.00046 0.00014 0.00011 0.00019 0.00004 0.00002 0.00006 -0.00012 0.00017 0.00012 -0.00024 -0.00030 0.00005 0.00025 -0.00023 -0.00005 -0.00016 0.00017 0.00029 0.00038 0.00047 0.00068 0.00050 0.00059 0.00080 0.00056 0.00066 0.00087 -0.00016 -0.00031 -0.00044 -0.00027 -0.00042 -0.00055 -0.00061 -0.00077 -0.00090 -0.00046 -0.00032 -0.00094 -0.00080 -0.00072 -0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="63">0.00032 -0.00027 0.00107 0.00006 -0.00024 0.00020 0.00001 -0.00010 -0.00021 0.00008 -0.00007 0.00001 -0.00040 -0.00035 -0.00012 0.00006 -0.00002 0.00007 0.00033 -0.00012 -0.00059 0.00032 -0.00025 0.00036 0.00024 -0.00002 0.00014 -0.00010 0.00010 0.00024 -0.00034 -0.00037 -0.00016 0.00053 -0.00018 0.00003 -0.00017 0.00093 0.00117 0.00183 0.00248 0.00238 0.00151 0.00215 0.00206 0.00191 0.00255 0.00245 -0.00118 -0.00129 -0.00144 -0.00080 -0.00091 -0.00107 -0.00125 -0.00135 -0.00151 -0.00191 -0.00165 -0.00276 -0.00250 -0.00242 -0.00215</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="63">3.90885 2.72722 2.74569 2.32557 2.91649 2.91234 2.07581 2.09111 2.89244 2.08895 2.07924 2.07109 1.90729 1.78928 1.99237 1.92606 1.96448 1.89115 1.89687 1.81834 1.94749 2.00161 1.88466 1.92036 1.88776 1.91846 1.92196 1.80319 1.85878 1.90586 2.05410 2.11007 1.88467 2.28839 -1.69555 0.38613 2.62102 3.08237 -0.06938 0.48009 -1.54901 2.58018 2.60973 0.58063 -1.57337 -1.53125 2.72284 0.56885 1.54174 -0.53765 -2.68218 -0.60676 -2.68615 1.45250 -2.70492 1.49887 -0.64566 -0.27113 2.85889 1.80138 -1.35178 -2.42499 0.70503</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">0.000247 0.000045 0.004138 0.001218</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">-3.130097e-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="12">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="12">1 2 2 3 4 4 4 4 5 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="12">6 6 7 7 5 6 8 9 7 10 11 12</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="12">2.0683 1.4433 1.4524 1.2306 1.5435 1.541 1.0985 1.1066 1.5307 1.1054 1.1003 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="12">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="22">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">6 5 5 5 6 6 8 4 4 4 7 7 10 1 1 1 2 2 4 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="22">7 6 8 9 8 9 9 7 10 11 10 11 11 2 4 12 4 12 12 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="22">109.3024 102.538 114.161 110.3516 112.5575 108.3507 108.6638 104.1901 111.6163 114.665 107.9975 110.0076 108.1467 109.9212 110.1121 103.3213 106.4947 109.1839 117.7109 120.9191 107.9927 131.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</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 6 6 6 6 6 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 4 4 10 10 11</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 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">6 6 6 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">1 4 12 3 5 7 10 11 7 10 11 7 10 11 1 2 12 1 2 12 1 2 12 2 3 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">-97.1373 22.1216 150.1832 176.5531 -4.0426 27.4019 -88.8938 147.6973 149.4397 33.144 -90.2649 -87.8431 155.8612 32.4523 88.4028 -30.7315 -153.5951 -34.7187 -153.8531 83.2834 -154.9091 85.9565 -36.907 -15.4252 163.8968 103.3698 -77.3082 -138.8034</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="2.439323"
                                 y3="-0.824478"
                                 z3="-0.593269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.11647"
                                 y3="-0.884473"
                                 z3="0.571722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.155809"
                                 y3="-0.765527"
                                 z3="-0.352936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.687633"
                                 y3="1.341244"
                                 z3="0.284093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.645256"
                                 y3="1.200018"
                                 z3="-0.457719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.069518"
                                 y3="-0.097248"
                                 z3="0.662097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.129237"
                                 y3="-0.195123"
                                 z3="-0.142302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.453596"
                                 y3="1.850806"
                                 z3="-0.330716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.579005"
                                 y3="1.961111"
                                 z3="1.196538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.527153"
                                 y3="1.322042"
                                 z3="-1.555167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.391662"
                                 y3="1.956864"
                                 z3="-0.148231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.467113"
                                 y3="-0.255936"
                                 z3="1.681989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" 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="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C4H5BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.94559999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.809427 0.000000 4.601790 2.242330 0.000000 2.920365 2.383931 3.595755 0.000000 3.692098 2.384212 2.481152 1.531934 0.000000 1.995288 1.426344 3.446683 1.535572 2.424322 0.000000 3.651586 1.418002 1.193138 2.417282 1.510015 2.343323 0.000000 2.863169 3.280435 4.457970 1.106500 2.201098 2.219934 3.300356 0.000000 3.797854 2.995234 4.161085 1.108418 2.194230 2.182446 3.059400 1.763401 0.000000 3.785865 3.092091 2.907890 2.204303 1.110509 3.078961 2.158815 2.387936 3.033789 0.000000 4.755036 3.196505 2.835002 2.211190 1.107123 3.306571 2.167937 2.853076 2.385781 1.769136 0.000000 2.538746 2.033590 4.186426 2.261125 3.340697 1.106094 3.173763 2.913679 2.437149 4.116587 4.052010 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.9202175 1.0207480 0.9123917</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="21">-9.94502 -1.05152 -0.98727 -0.77547 -0.75066 -0.67165 -0.59608 -0.52941 -0.48755 -0.47188 -0.42809 -0.40544 -0.39948 -0.38335 -0.37632 -0.33155 -0.32898 -0.28021 -0.26083 -0.25395 -0.24897</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="55">-0.06936 -0.05033 0.02367 0.03486 0.04035 0.05968 0.08671 0.09079 0.10892 0.11529 0.13645 0.16319 0.19126 0.20213 0.22990 0.23917 0.25619 0.27245 0.28331 0.31443 0.33134 0.33429 0.34075 0.36574 0.38037 0.39533 0.42855 0.44770 0.46166 0.48378 0.53941 0.59563 0.67042 0.74523 0.78527 0.78889 0.82338 0.85782 0.92522 0.95425 0.97655 1.00991 1.03654 1.13956 1.16620 1.32181 1.60514 1.67300 6.20176 22.34182 22.44494 22.53958 22.62190 41.47184 41.51309</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="81">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="81">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="81">-18.82572 -18.78220 -10.04780 -10.02715 -9.94590 -9.94502 -1.05152 -0.98727 -0.77547 -0.75066 -0.67165 -0.59608 -0.52941 -0.48755 -0.47188 -0.42809 -0.40544 -0.39948 -0.38335 -0.37632 -0.33155 -0.32898 -0.28021 -0.26083 -0.25395 -0.24897 -0.06936 -0.05033 0.02367 0.03486 0.04035 0.05968 0.08671 0.09079 0.10892 0.11529 0.13645 0.16319 0.19126 0.20213 0.22990 0.23917 0.25619 0.27245 0.28331 0.31443 0.33134 0.33429 0.34075 0.36574 0.38037 0.39533 0.42855 0.44770 0.46166 0.48378 0.53941 0.59563 0.67042 0.74523 0.78527 0.78889 0.82338 0.85782 0.92522 0.95425 0.97655 1.00991 1.03654 1.13956 1.16620 1.32181 1.60514 1.67300 6.20176 22.34182 22.44494 22.53958 22.62190 41.47184 41.51309</array>
                     <matrix cols="81"
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                             dictRef="g:orbitalcoeff"
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0.02744 0.03885 0.05175 0.00144 -0.04206 -0.07538 -0.05921 -0.03575 -0.08737 0.03168 -0.08056 -0.05838 -0.00658 -0.03464 0.01389 -0.23340 0.29823 -0.19271 -0.57187 0.02453 0.00717 -0.90230 -0.28317 -0.13225 -0.59776 -0.32116 -1.07535 -0.29934 1.05105 0.58524 -0.90284 -0.22442 0.31051 -0.50785 -0.10487 0.63699 0.57929 1.39041 -1.58674 0.33386 -0.38816 -0.13155 0.91066 -0.07908 0.02027 -0.45818 -0.06709 0.49660 -0.21681 -0.18103 0.01115 0.02771 -1.49144 0.83180 1.19357 0.86661 0.25001 -1.20895 1.95360 -1.48279 0.38278 0.29881 0.37769 0.05235 -0.11474 0.02726 -0.08019 0.10175 0.02502 -0.03095 -0.00015 -0.00001 -0.00018 -0.00036 -0.00006 -0.00031 0.01415 -0.01779 0.04373 0.02847 -0.08375 0.07041 -0.07559 0.15650 0.11254 -0.02292 0.10058 -0.00650 -0.00797 0.10631 0.02922 -0.07391 -0.09588 -0.02215 0.05878 0.06559 -0.01761 -0.03456 0.02653 -0.04724 -0.02472 0.02628 -0.02742 0.04681 -0.08806 -0.03498 -0.01962 0.08797 -0.02921 0.05587 -0.00515 -0.00836 0.00569 -0.01984 -0.03290 -0.03481 -0.08151 -0.05754 -0.13570 -0.00798 -0.12321 -0.05432 -0.01476 0.01464 0.02987 0.03364 -0.08118 -0.12087 0.06027 -0.15661 -0.14213 -0.16721 -0.02084 0.01546 -0.25710 0.18643 -0.76104 -0.22823 -0.44831 -0.33482 -0.98515 -0.38564 0.17131 0.18754 0.12958 0.02078 0.01714 -0.00353 0.00611 0.00989 -0.00337 0.00001 0.00008 0.00153 0.00361 0.00076 0.00011 -0.01707 0.00585 -0.00997 -0.00943 -0.00408 0.00406 -0.02842 0.03374 0.04684 -0.02265 0.06899 -0.03755 -0.03542 0.05419 0.05738 -0.05330 -0.14907 -0.07229 0.10770 0.11306 -0.09984 -0.04182 0.30941 -0.62953 -0.06003 0.13610 -0.32867 0.04269 -0.59869 -0.29735 -0.19859 1.32487 -1.01087 0.80200 0.80331 0.28162 0.65360 -0.20661 -0.42404 -0.09582 -1.22255 -0.60944 -1.42333 -0.29521 -1.14228 -1.33885 0.10831 0.69480 -0.00113 0.87539 -0.44650 -0.21804 0.40622 -0.90722 0.35052 -0.78899 0.30682 -0.92281 0.78456 -1.49946 1.84810 0.64314 1.90679 1.15638 1.98742 0.21035 -0.14103 0.18860 -0.18589 -0.14075 -0.10663 0.07980 0.05044 0.01703 -0.03165</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Br 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="81">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="81">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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="81">1.21538 0.76396 1.16514 1.31333 1.18540 0.37034 0.50632 0.38866 0.02715 0.02695 0.02049 1.13245 0.85919 0.96213 0.87211 1.00168 1.20379 1.21209 0.14383 0.38288 0.40078 1.13247 0.85917 0.98103 0.82206 1.10929 1.23073 1.06552 0.23815 0.35293 0.35124 1.17426 0.81426 0.72778 0.60715 0.88999 0.86729 0.92381 0.12305 0.08771 0.21969 1.17419 0.81429 0.72655 0.64012 0.89139 0.88130 0.93586 0.11729 0.14256 0.20771 1.17458 0.81406 0.74669 0.72548 0.74481 0.84197 0.90991 0.07545 0.09342 0.23727 1.17462 0.81397 0.81008 0.22720 0.83172 0.88481 0.74701 0.03348 0.11819 0.13030 0.50644 0.21246 0.50999 0.23580 0.50231 0.22158 0.50402 0.22338 0.50943 0.17671</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2666 4.6563 0.8603</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.5801 -50.5388 -47.1441</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3171 0.9210 0.1558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4924 1.5489 4.9435 -2.3171 0.9210 0.1558</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-69.1167 27.3884 17.5375 -25.1256 16.1016 9.3947 -21.7663 7.3866 4.1649 1.3819</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-939.8842 -314.4040 -139.2676 41.5214 5.6953 57.2829 -9.2598 30.2529 -13.1525 -200.0608 -162.8546 -73.9481 -2.2423 6.0003 15.5907</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="2.346533"
                                 y3="-0.775289"
                                 z3="-0.819267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.132278"
                                 y3="-0.862344"
                                 z3="0.678489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.268135"
                                 y3="-0.678979"
                                 z3="-0.251603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.65991"
                                 y3="1.371877"
                                 z3="0.359568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.594984"
                                 y3="1.181824"
                                 z3="-0.518727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.080336"
                                 y3="-0.079761"
                                 z3="0.660891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.161959"
                                 y3="-0.169248"
                                 z3="-0.075711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.460486"
                                 y3="1.951609"
                                 z3="-0.119619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.390682"
                                 y3="1.861982"
                                 z3="1.314516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.334564"
                                 y3="1.108068"
                                 z3="-1.590458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.358316"
                                 y3="1.966066"
                                 z3="-0.404724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.64289"
                                 y3="-0.266506"
                                 z3="1.582742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" 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="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C4H5BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.94559999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.897474 0.000000 4.650449 2.336788 0.000000 2.973999 2.391864 3.626705 0.000000 3.545862 2.413720 2.516620 1.543464 0.000000 2.068304 1.443322 3.521926 1.541040 2.406198 0.000000 3.637262 1.452392 1.230605 2.425642 1.530725 2.361880 0.000000 2.951365 3.330496 4.565088 1.098468 2.230877 2.209112 3.373008 0.000000 3.915812 2.846045 3.997314 1.106622 2.189734 2.161762 2.910210 1.791440 0.000000 3.366014 3.011904 2.953772 2.204808 1.105381 2.912293 2.147226 2.469238 3.087595 0.000000 4.627394 3.267480 2.801335 2.238401 1.100322 3.356779 2.169418 2.833221 2.454713 1.786111 0.000000 2.554138 2.079403 4.339478 2.268634 3.394394 1.095970 3.259923 2.802024 2.484035 3.983589 4.235757 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7279609 1.0053050 0.9184795</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= 81 81 81 81 81 MxSgAt= 12 MxSgA2= 12.</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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= 1326 NPrTT= 6588 LenC2= 1315 LenP2D= 5144.</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= 81 RedAO= T EigKep= 5.53D-03 NBF= 81</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81</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= 81 81 81 81 81 MxSgAt= 12 MxSgA2= 12.</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">-318.731318861424</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.665082705810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066236155614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.833219435168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168136729358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.855954928417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022735493249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.870841935959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014887007542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872884384108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002042448149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872925271514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040887407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872935925092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010653577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872936026870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872936042611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872936043403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872936043541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872936043551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.872936043552</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">-318.872936044</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">3.089369095799e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.303793468378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.945046899989e+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=6458168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39229 IEndB=       39229 NGot=   939524096 MDV=   933968687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   933968687 LenY=   933961685</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=   3321 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">4.98313789e-01 1.83191609e+00 3.38452907e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="12">35 8 8 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012830117 -0.006142900 -0.009023837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004850237 -0.008585266 0.007764112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.063713632 -0.024348935 -0.017695882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008032059 0.017669748 0.002577329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001859784 0.014501480 -0.009360263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002736814 0.001977144 0.017168003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037236919 0.018117781 0.009329427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001105555 -0.004728497 0.002611305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001796810 -0.003755004 0.000286559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000971074 -0.003754710 0.003267137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000127492 -0.004469635 -0.000146871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003633217 0.003518795 -0.006777019</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063713632</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015242982</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">-318.880561571410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880592900356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031328947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880592715269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000185087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880593062541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880593150155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880593156484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880593157345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880593157388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880593157397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880593157392</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">-318.880593157</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.086142695944e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.297012463907e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.912949857532e+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=6458168.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39229 IEndB=       39229 NGot=   939524096 MDV=   933968687</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   933968687 LenY=   933961685</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=   3321 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="81">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="81">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="81">-18.834717 -18.791324 -10.055209 -10.033198 -9.949724 -9.948795 -1.036002 -0.977356 -0.771983 -0.742512 -0.674353 -0.592318 -0.527793 -0.484518 -0.477759 -0.427953 -0.401849 -0.395797 -0.384302 -0.375207 -0.335966 -0.333001 -0.282716 -0.259676 -0.254903 -0.251829 -0.086070 -0.063522 0.020967 0.034889 0.039329 0.056676 0.078944 0.089611 0.102028 0.107985 0.139477 0.163476 0.170553 0.180231 0.215900 0.240411 0.249198 0.265571 0.283207 0.312124 0.325949 0.327269 0.334382 0.355334 0.379239 0.382094 0.427334 0.451426 0.456561 0.481192 0.511616 0.587865 0.668295 0.727603 0.788199 0.799961 0.841233 0.859935 0.909614 0.946124 0.990168 1.010868 1.061252 1.144914 1.178183 1.276177 1.596978 1.661394 6.067923 22.337165 22.431872 22.536666 22.604787 41.459730 41.504620</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="81">29.115435 29.116639 15.957388 15.960986 15.956790 15.955806 2.468416 2.732892 1.399188 0.981399 1.486775 1.567519 1.743165 1.199145 1.213253 1.811787 1.235839 1.575272 1.931639 1.305505 2.231567 1.405071 1.937494 1.119263 0.813109 2.085792 1.771094 2.000884 0.997490 1.106111 0.448184 0.841618 1.731472 1.283342 1.442094 1.445734 1.189111 1.316846 1.227118 1.486023 1.351800 1.906154 1.868930 1.429828 1.257150 1.352129 1.912096 1.843939 1.344131 1.649193 1.639078 2.085940 1.526574 1.446497 1.499801 1.648459 2.877106 2.522252 2.394004 2.627520 2.694409 2.641941 2.621989 2.862440 3.040507 3.034154 2.694698 2.869020 2.633053 2.717333 2.764033 2.644948 5.067328 5.312707 2.973886 57.402955 57.403011 57.397796 57.374621 105.850152 105.842868</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.086142695944D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT320.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T13:05:11.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br O O C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.016895 -0.170914 -0.142605 -0.434987 -0.531242 -0.363638 0.228626 0.281106 0.254203 0.276105 0.272591 0.313861</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="21">-9.94880 -1.03600 -0.97736 -0.77198 -0.74251 -0.67435 -0.59232 -0.52779 -0.48452 -0.47776 -0.42795 -0.40185 -0.39580 -0.38430 -0.37521 -0.33597 -0.33300 -0.28272 -0.25968 -0.25490 -0.25183</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="55">-0.08607 -0.06352 0.02097 0.03489 0.03933 0.05668 0.07894 0.08961 0.10203 0.10798 0.13948 0.16348 0.17055 0.18023 0.21590 0.24041 0.24920 0.26557 0.28321 0.31212 0.32595 0.32727 0.33438 0.35533 0.37924 0.38209 0.42733 0.45143 0.45656 0.48119 0.51162 0.58787 0.66830 0.72760 0.78820 0.79996 0.84123 0.85994 0.90961 0.94612 0.99017 1.01087 1.06125 1.14491 1.17818 1.27618 1.59698 1.66139 6.06792 22.33716 22.43187 22.53667 22.60479 41.45973 41.50462</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="81">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="81">-18.83472 -18.79132 -10.05521 -10.03320 -9.94972 -9.94880 -1.03600 -0.97736 -0.77198 -0.74251 -0.67435 -0.59232 -0.52779 -0.48452 -0.47776 -0.42795 -0.40185 -0.39580 -0.38430 -0.37521 -0.33597 -0.33300 -0.28272 -0.25968 -0.25490 -0.25183 -0.08607 -0.06352 0.02097 0.03489 0.03933 0.05668 0.07894 0.08961 0.10203 0.10798 0.13948 0.16348 0.17055 0.18023 0.21590 0.24041 0.24920 0.26557 0.28321 0.31212 0.32595 0.32727 0.33438 0.35533 0.37924 0.38209 0.42733 0.45143 0.45656 0.48119 0.51162 0.58787 0.66830 0.72760 0.78820 0.79996 0.84123 0.85994 0.90961 0.94612 0.99017 1.01087 1.06125 1.14491 1.17818 1.27618 1.59698 1.66139 6.06792 22.33716 22.43187 22.53667 22.60479 41.45973 41.50462</array>
                        <matrix cols="81"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="81">-0.00003 -0.00004 -0.00019 -0.00013 -0.00025 -0.00005 0.01647 -0.02032 0.25182 0.43930 0.30597 -0.08936 -0.07199 0.03673 -0.10900 0.00121 0.09182 0.05049 0.02331 -0.01096 0.00732 -0.03491 -0.00821 -0.00162 -0.00708 0.00235 -0.12161 -0.10416 -0.00658 -0.00723 -0.01017 -0.01124 -0.01932 0.06117 -0.00931 0.01036 -0.04065 -0.03903 -0.00179 -0.00357 0.01512 -0.00470 -0.03786 0.07395 -0.01803 -0.06531 0.02687 0.01159 -0.08225 -0.02869 -0.05234 0.09263 0.08490 -0.00078 -0.02728 -0.00207 -0.02847 -0.08493 0.03910 -0.01252 0.01414 -0.03841 -0.05125 -0.05744 -0.01160 0.10433 0.02586 -0.03109 0.01082 -0.01314 0.03848 0.01029 0.02326 0.03683 -2.15523 0.02892 0.01464 0.00089 0.01268 0.00197 0.00481 -0.00008 -0.00001 0.00012 0.00199 0.00048 -0.00019 0.00154 -0.00275 0.14273 0.27389 0.22055 -0.08016 -0.07467 0.04533 -0.10651 -0.00579 0.11499 0.07421 0.02856 -0.01491 0.00273 -0.05040 -0.00891 -0.01441 0.00292 0.00945 -0.30274 -0.25561 -0.04438 0.00212 -0.04551 0.05120 0.03115 0.16789 -0.20283 0.10429 -0.12182 -0.05158 0.07442 -0.06801 0.12665 -0.04015 -0.12739 0.37032 0.11066 -0.66738 0.02047 -0.11278 -0.25921 0.15504 -0.26093 0.67388 0.28363 -0.19729 -0.12512 -0.26143 0.12032 -0.13737 0.01599 0.22815 0.17669 0.17191 -0.56177 -0.09923 0.06884 0.32657 -0.09711 -0.08537 -0.04537 -0.16127 0.29270 0.05421 0.16639 -0.01914 3.25477 -0.06330 -0.08872 0.03640 -0.01136 0.00748 -0.00161 0.00013 0.00007 0.00016 -0.00041 0.00013 0.00015 -0.00979 0.00637 -0.03156 -0.03714 0.00845 -0.02459 -0.02716 0.06551 -0.06288 0.01190 0.17098 0.10308 0.01527 0.00779 0.01466 -0.19370 -0.13233 0.50433 0.09655 -0.25144 0.23790 0.17919 -0.11992 0.10316 -0.00926 -0.15838 -0.02968 -0.02897 0.02731 0.08420 -0.00583 0.00908 -0.04872 0.00768 0.08115 -0.04730 -0.02924 0.03490 0.13313 -0.09552 -0.13196 -0.06510 -0.07602 -0.22003 -0.06636 0.31301 0.37825 -0.44746 0.61188 0.40855 -0.56202 -0.03313 -0.04588 -0.19931 -0.12866 -0.05980 0.35733 0.06516 -0.05759 -0.27663 0.08202 0.03003 0.03433 0.03412 -0.22055 0.00103 -0.14772 -0.05449 0.07514 -0.00260 0.01827 -0.01452 -0.00551 -0.01022 -0.00241 -0.00002 -0.00002 -0.00001 0.00024 -0.00015 -0.00009 0.00213 -0.00184 0.02648 0.02132 -0.00573 -0.00670 0.03290 -0.02611 0.05913 0.02074 -0.08687 0.01141 -0.04178 -0.05236 -0.07005 0.03198 0.24335 0.04859 0.63026 -0.05086 -0.12388 -0.09744 -0.01004 0.00193 -0.20883 0.04165 0.05512 0.03941 -0.00531 0.02301 0.00804 0.02816 -0.07502 0.03848 -0.06338 0.07042 -0.02747 -0.01372 -0.14502 0.06568 0.03754 0.02659 -0.00817 -0.03103 0.05410 -0.07456 -0.23518 -0.12846 0.85729 -0.84773 0.12302 -0.08056 -0.01777 -0.04636 0.08310 -0.03604 -0.05493 -0.00272 0.06540 0.13108 -0.08298 -0.04574 0.02756 -0.00720 0.13810 -0.02251 0.03932 0.01377 -0.06237 -0.00062 -0.00697 0.01175 0.00512 0.00176 0.00095 -0.00011 -0.00001 -0.00006 0.00036 -0.00012 0.00002 0.00672 -0.00718 0.03512 0.04817 -0.01525 0.03385 0.04868 0.01612 0.10130 0.00858 -0.16423 -0.12392 -0.05843 0.07210 -0.01671 0.15533 0.28996 0.35300 -0.26688 -0.18763 -0.28691 -0.20355 -0.12190 -0.11276 -0.01038 0.07742 0.06491 -0.06949 -0.11175 0.04989 -0.06518 0.05306 -0.06840 -0.08578 0.00889 -0.00734 0.01791 -0.00593 -0.01082 -0.02315 -0.12156 -0.08678 0.20511 0.09522 -0.05274 -0.19925 -0.79327 -0.75232 -0.12510 0.25623 -0.19007 -0.20302 0.02906 -0.05792 0.11932 -0.05932 -0.19711 -0.09325 0.03993 0.20181 -0.00670 0.03080 0.05424 -0.02077 0.11929 -0.08628 0.07879 0.07531 -0.06786 -0.00323 -0.01417 0.01047 0.00937 0.00721 -0.00220 0.00008 -0.00014 0.00014 -0.00083 -0.00023 0.00006 0.00410 0.00290 0.00516 -0.00222 -0.00594 0.00309 0.00419 0.00202 -0.01235 0.00918 0.03594 0.01990 0.00096 0.00408 0.01328 -0.06805 -0.05081 0.24210 0.04179 -0.12455 0.27142 0.22212 -0.21307 0.22076 0.01273 -0.31423 -0.10276 -0.05067 0.14015 0.16904 -0.02379 0.11144 -0.16818 0.17244 -0.13687 0.16377 0.11196 -0.23900 -0.11919 0.29298 0.42884 0.02972 0.08525 0.19365 0.58183 -1.04355 -1.10523 0.94967 -0.81412 -0.39205 0.86915 0.14386 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                           <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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="81">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="81">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   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="81">1.21622 0.76362 1.19744 1.31492 1.14024 0.42146 0.52523 0.36567 0.02792 0.02844 0.02067 1.13251 0.85915 0.96522 0.88457 0.98423 1.20273 1.20254 0.15325 0.38470 0.40552 1.13256 0.85910 0.98510 0.84326 1.07446 1.22355 1.07153 0.23447 0.37315 0.36675 1.17428 0.81426 0.72928 0.61637 0.89488 0.86329 0.91622 0.14175 0.08085 0.20557 1.17422 0.81427 0.72788 0.64368 0.89360 0.87595 0.92697 0.13250 0.15473 0.17532 1.17467 0.81404 0.75140 0.71955 0.75518 0.83766 0.86786 0.08630 0.08879 0.23434 1.17473 0.81397 0.81036 0.26012 0.82524 0.85413 0.73078 0.02499 0.12250 0.14479 0.50870 0.21042 0.50944 0.23792 0.50306 0.21534 0.50676 0.21865 0.51162 0.17064</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br O O C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.021827 -0.174420 -0.163932 -0.436758 -0.519126 -0.329787 0.238396 0.280880 0.252639 0.281604 0.274589 0.317741</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">5.58966458e-01 1.75610043e+00 3.64988052e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.4208 4.4636 0.9277</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7752</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.1009 -50.5101 -47.5114</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.9801 2.1631 0.4606</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.7268 1.8640 4.8627 -1.9801 2.1631 0.4606</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-61.3546 22.5079 22.7546 -23.7997 14.8190 12.7853 -19.6187 5.8567 6.2830 0.5994</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-930.0681 -300.9445 -174.0051 36.8186 40.1798 50.7286 -15.2514 53.2777 -15.7774 -193.9726 -162.7763 -78.6944 -4.6744 16.2069 12.0536</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">-318.8805932</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.91E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.32E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.0011964,1.3858633,3.6153331,-1.4721848,1.6082284,0.3424689</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H5Br1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.5589665 1.7561004 0.3649881</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="2.34653296"
                        y3="-0.77528881"
                        z3="-0.81926656">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016161 -0.000024332 0.000000881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000238502 -0.000169427 0.000132411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000109128 -0.000088243 -0.000021929</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000084567 0.000133310 0.000077064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000070599 -0.000004835 0.000036498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000119882 -0.000092241 -0.000030638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041943 0.000300306 -0.000177255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000324 -0.000024395 0.000002463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014981 -0.000035318 -0.000007169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000033974 -0.000012644 -0.000008106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000010612 -0.000003620 -0.000008251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000329 0.000021438 0.000004030</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.13227778"
                        y3="-0.86234386"
                        z3="0.6784889"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.26813481"
                        y3="-0.67897896"
                        z3="-0.25160257"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.65991009"
                        y3="1.37187688"
                        z3="0.35956818"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.59498391"
                        y3="1.18182374"
                        z3="-0.51872669"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.08033587"
                        y3="-0.07976092"
                        z3="0.66089103"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16195896"
                        y3="-0.16924801"
                        z3="-0.07571054"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.460486"
                        y3="1.951609"
                        z3="-0.11961907"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.39068225"
                        y3="1.86198243"
                        z3="1.31451619"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.33456426"
                        y3="1.10806802"
                        z3="-1.59045814"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.35831612"
                        y3="1.96606612"
                        z3="-0.40472414"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.64288966"
                        y3="-0.26650564"
                        z3="1.58274241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" 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="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.94559999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000216395</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Nov-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">30</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H5BrO2)]</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="2.34653"
                        y3="-0.77529"
                        z3="-0.81927"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.13228"
                        y3="-0.86234"
                        z3="0.67849"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.26814"
                        y3="-0.67898"
                        z3="-0.2516"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.65991"
                        y3="1.37188"
                        z3="0.35957"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.59498"
                        y3="1.18182"
                        z3="-0.51873"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.08034"
                        y3="-0.07976"
                        z3="0.66089"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.16196"
                        y3="-0.16925"
                        z3="-0.07571"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.46049"
                        y3="1.95161"
                        z3="-0.11962"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.39068"
                        y3="1.86198"
                        z3="1.31452"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.33456"
                        y3="1.10807"
                        z3="-1.59046"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.35832"
                        y3="1.96607"
                        z3="-0.40472"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.64289"
                        y3="-0.26651"
                        z3="1.58274"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" 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="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <formula concise="C4H5BrO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.94559999999996</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/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/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-25986.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=000216395-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">000216395</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">79 16 16 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="12">3 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="12">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">0.000379 0.000133 0.010226 0.003447</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">-1.460870e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">278.2225905839</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">26</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">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">12</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">12</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="2.346533"
                                 y3="-0.775289"
                                 z3="-0.819267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.132278"
                                 y3="-0.862344"
                                 z3="0.678489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.268135"
                                 y3="-0.678979"
                                 z3="-0.251603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.65991"
                                 y3="1.371877"
                                 z3="0.359568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.594984"
                                 y3="1.181824"
                                 z3="-0.518727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.080336"
                                 y3="-0.079761"
                                 z3="0.660891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.161959"
                                 y3="-0.169248"
                                 z3="-0.075711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.460486"
                                 y3="1.951609"
                                 z3="-0.119619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.390682"
                                 y3="1.861982"
                                 z3="1.314516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.334564"
                                 y3="1.108068"
                                 z3="-1.590458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.358316"
                                 y3="1.966066"
                                 z3="-0.404724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.64289"
                                 y3="-0.266506"
                                 z3="1.582742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" 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="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C4H5BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.94559999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="78">0.000000 2.897474 0.000000 4.650449 2.336788 0.000000 2.973999 2.391865 3.626705 0.000000 3.545862 2.413720 2.516620 1.543464 0.000000 2.068304 1.443322 3.521926 1.541041 2.406199 0.000000 3.637262 1.452392 1.230605 2.425642 1.530725 2.361880 0.000000 2.951366 3.330496 4.565088 1.098468 2.230877 2.209112 3.373008 0.000000 3.915812 2.846045 3.997314 1.106622 2.189733 2.161762 2.910210 1.791440 0.000000 3.366014 3.011904 2.953772 2.204807 1.105380 2.912293 2.147225 2.469237 3.087595 0.000000 4.627394 3.267480 2.801335 2.238401 1.100322 3.356779 2.169417 2.833221 2.454713 1.786111 0.000000 2.554138 2.079403 4.339478 2.268635 3.394394 1.095970 3.259924 2.802024 2.484035 3.983588 4.235757 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H5BrO2</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="1.690398"
                                 y3="-0.240034"
                                 z3="-0.197111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.949073"
                                 y3="-0.652009"
                                 z3="0.924864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.867322"
                                 y3="-1.15712"
                                 z3="-0.310354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.593357"
                                 y3="1.613186"
                                 z3="0.244149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.597314"
                                 y3="0.973043"
                                 z3="-0.737976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.056475"
                                 y3="0.383241"
                                 z3="0.907293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.94304"
                                 y3="-0.373234"
                                 z3="-0.09678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.14368"
                                 y3="2.273318"
                                 z3="-0.232961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.129987"
                                 y3="2.186555"
                                 z3="1.023821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.134088"
                                 y3="0.773911"
                                 z3="-1.721659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.514539"
                                 y3="1.557938"
                                 z3="-0.903216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.465589"
                                 y3="0.505093"
                                 z3="1.916712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" 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="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                        </bondArray>
                        <formula concise="C4H5BrO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">159.94559999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7279598 1.0053048 0.9184794</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= 1326 NPrTT= 6588 LenC2= 1315 LenP2D= 5144.</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= 81 RedAO= T EigKep= 5.53D-03 NBF= 81</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81</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= 81 81 81 81 81 MxSgAt= 12 MxSgA2= 12.</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">-318.738156238694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.634992602346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.103163636348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.833149397281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198156794935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.860186257269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027036859989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.877383176866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017196919597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880520347505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003137170639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880586027058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065679553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880599285237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013258179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880599549062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880599572124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880599574324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880599574720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880599574742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-318.880599574741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-318.880599575</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">3.086140665152e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.297012035546e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.912947788719e+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=6458300.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       39361 IEndB=       39361 NGot=   939524096 MDV=   933968555</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   933968555 LenY=   933961553</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=   3321 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=    12.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     13 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=111111111111</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= 939523891 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=6432193.</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= 3321 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 0 Test12= 3.67D-15 2.56D-09 XBig12= 1.32D+02 8.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 36 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 1 Test12= 3.67D-15 2.56D-09 XBig12= 4.29D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 2 Test12= 3.67D-15 2.56D-09 XBig12= 2.87D-01 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">36 vectors produced by pass 3 Test12= 3.67D-15 2.56D-09 XBig12= 1.34D-04 1.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 4 Test12= 3.67D-15 2.56D-09 XBig12= 1.81D-08 1.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.67D-15 2.56D-09 XBig12= 3.27D-12 2.99D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 3.67D-15 2.56D-09 XBig12= 4.93D-16 3.25D-09.</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 173 with 39 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 61.38 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">84.503 -1.264 51.253 -3.700 2.864 48.390</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">149.522 4.571 83.267 -11.845 7.751 85.813</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">PT179.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-22T13:06:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-18.83472 -18.79133 -10.05520 -10.03321 -9.94973 -9.94879 -1.03600 -0.97736 -0.77199 -0.74252 -0.67436 -0.59232 -0.52779 -0.48453 -0.47776 -0.42795 -0.40185 -0.39580 -0.38430 -0.37520 -0.33597 -0.33300 -0.28272 -0.25970 -0.25492 -0.25184</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="55">-0.08608 -0.06353 0.02096 0.03486 0.03934 0.05667 0.07894 0.08959 0.10202 0.10798 0.13948 0.16348 0.17049 0.18023 0.21589 0.24041 0.24919 0.26555 0.28314 0.31212 0.32595 0.32722 0.33437 0.35524 0.37919 0.38208 0.42729 0.45142 0.45656 0.48111 0.51165 0.58788 0.66829 0.72761 0.78821 0.79993 0.84125 0.85993 0.90961 0.94615 0.99016 1.01088 1.06125 1.14489 1.17818 1.27618 1.59699 1.66139 6.06788 22.33716 22.43186 22.53666 22.60479 41.45973 41.50462</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="12">Br O O C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="12">-0.021766 -0.174330 -0.163957 -0.436569 -0.519175 -0.330164 0.238442 0.280887 0.252644 0.281618 0.274571 0.317800</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">Br O O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">-0.021766 -0.174330 -0.163957 0.096963 0.037013 -0.012364 0.238442</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.04850671e-01 1.87524827e+00 5.12769577e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.45026182e+01 -1.26423786e+00 5.12525876e+01 -3.69954930e+00 2.86421359e+00 4.83899708e+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">-14.0216 -0.0006 -0.0004 -0.0002 6.0736 14.1494 87.3018 134.5645 270.8954</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="30">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="30">87.2972 134.5592 270.8948 285.3635 456.4806 510.4280 535.9406 632.4997 714.4511 751.8521 825.9170 907.9886 967.0005 1021.6458 1032.1624 1073.3210 1129.4835 1185.6312 1207.9767 1276.8788 1293.0419 1319.8349 1438.4422 1459.5062 1747.4609 3014.5201 3027.5520 3110.3943 3125.8336 3151.9350</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="30">14.1636 2.8355 16.3375 2.6758 6.3496 2.5180 3.5452 7.5285 4.5399 5.9757 1.8534 3.9701 2.6186 2.0280 2.5504 3.7561 1.1662 1.3420 1.2265 1.2554 1.4604 1.4303 1.0779 1.0905 12.7874 1.0685 1.0638 1.0985 1.0979 1.0917</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="30">0.0636 0.0302 0.7064 0.1284 0.7795 0.3865 0.6000 1.7745 1.3654 1.9902 0.7449 1.9285 1.4427 1.2472 1.6009 2.5494 0.8766 1.1115 1.0545 1.2059 1.4386 1.4679 1.3140 1.3687 23.0063 5.7206 5.7453 6.2617 6.3203 6.3901</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="30">0.7350 5.9579 10.4435 5.2924 4.7922 2.5338 78.5862 24.1047 60.2599 45.6582 49.3637 112.5174 82.2173 49.5852 171.8044 57.3628 8.3887 35.4672 21.3434 13.8676 9.3939 2.9517 22.2253 18.8285 334.8268 12.5601 4.9025 2.8705 5.4241 4.1863</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="12">35 8 8 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1080">0.19 0.06 0.06 -0.01 -0.22 -0.30 -0.50 0.21 0.28 -0.05 -0.13 -0.12 -0.18 -0.04 -0.04 -0.05 -0.17 -0.17 -0.26 0.01 0.01 -0.06 -0.16 -0.16 0.04 -0.11 -0.07 -0.25 -0.11 -0.07 -0.13 0.05 0.00 -0.17 -0.21 -0.11 -0.03 0.04 -0.02 -0.02 -0.05 0.05 -0.08 0.09 0.06 0.01 -0.06 0.07 0.25 -0.13 -0.13 0.00 -0.06 0.07 0.04 -0.02 -0.01 0.02 0.04 0.23 -0.19 -0.17 0.01 0.54 -0.29 0.04 0.32 -0.12 -0.48 0.01 -0.09 0.07 0.20 0.01 -0.10 -0.51 0.21 0.51 -0.09 -0.07 -0.25 -0.01 -0.10 0.03 -0.05 -0.06 0.04 -0.21 -0.11 0.16 -0.26 0.03 0.07 0.08 -0.24 -0.01 0.02 0.04 -0.04 -0.02 -0.20 0.09 0.03 0.04 -0.07 0.04 -0.12 0.06 -0.05 0.05 0.01 -0.03 -0.06 0.03 -0.01 0.01 -0.04 0.25 -0.09 -0.14 0.03 -0.02 0.05 0.03 -0.11 0.03 0.00 -0.02 0.03 0.39 -0.40 -0.34 0.46 0.24 -0.24 -0.22 -0.03 -0.06 0.04 0.06 0.25 -0.02 -0.09 0.05 0.00 -0.01 0.00 0.18 -0.11 0.18 -0.11 0.30 -0.27 -0.14 -0.01 -0.09 -0.09 -0.19 0.09 0.09 0.11 -0.03 0.12 -0.10 0.13 -0.28 0.08 -0.18 -0.16 -0.05 -0.07 -0.22 -0.18 0.03 -0.24 -0.41 0.18 0.12 0.31 -0.07 0.00 0.00 0.00 -0.06 0.04 0.08 -0.01 0.08 0.10 -0.02 -0.08 0.00 -0.02 0.03 -0.09 0.00 -0.06 0.01 0.19 -0.09 -0.19 -0.03 0.03 0.14 -0.11 -0.21 0.04 -0.33 0.53 -0.32 -0.22 -0.11 0.48 0.01 -0.02 0.00 -0.02 0.02 0.03 -0.06 0.09 0.05 0.02 -0.03 -0.03 0.03 -0.12 0.01 -0.01 0.00 -0.01 0.26 -0.12 -0.30 -0.07 0.06 0.07 -0.22 0.29 0.18 -0.06 -0.59 0.30 -0.02 -0.09 0.00 0.07 0.12 -0.04 0.24 -0.03 -0.30 0.00 0.00 0.00 0.02 -0.16 0.03 0.33 0.16 0.05 -0.15 -0.21 -0.13 -0.13 0.09 -0.19 -0.17 -0.19 0.07 0.02 0.34 0.20 0.00 -0.19 0.14 -0.27 -0.26 -0.17 -0.24 -0.26 -0.16 -0.08 0.16 -0.22 -0.11 0.02 0.01 -0.01 0.00 -0.01 0.20 0.13 -0.02 -0.09 -0.07 -0.06 0.04 -0.23 0.01 -0.05 -0.02 -0.11 0.12 0.09 0.29 -0.19 0.07 -0.06 -0.04 -0.01 0.19 -0.25 -0.35 -0.09 -0.34 -0.03 -0.24 0.11 0.34 0.20 0.10 0.20 0.30 0.00 0.00 0.00 -0.15 0.27 -0.29 0.10 0.12 0.01 -0.01 -0.13 0.05 -0.05 -0.31 0.17 0.03 0.00 0.09 0.13 0.04 0.07 -0.15 -0.15 -0.19 0.01 -0.03 -0.02 -0.11 -0.34 0.15 -0.09 -0.40 0.16 -0.14 -0.37 0.20 0.00 0.00 0.00 -0.08 -0.06 -0.05 0.00 -0.02 -0.02 0.07 0.08 -0.05 0.11 -0.02 -0.03 -0.02 0.08 0.01 -0.01 -0.02 0.15 0.03 0.40 0.33 -0.34 -0.25 -0.08 -0.40 0.01 -0.27 0.06 0.04 0.47 -0.15 -0.02 0.07 0.00 0.00 0.00 -0.13 -0.10 0.00 0.00 -0.01 0.00 -0.01 0.19 0.00 -0.15 0.01 -0.15 0.34 -0.06 0.19 0.02 0.02 0.01 -0.16 0.23 -0.22 -0.01 0.24 -0.04 -0.03 -0.06 -0.09 -0.25 -0.19 -0.33 0.13 -0.44 0.35 0.00 0.00 0.01 0.13 0.12 0.01 -0.03 0.00 -0.04 0.06 0.13 0.09 -0.06 -0.04 -0.14 -0.10 -0.16 -0.04 -0.01 -0.04 0.09 0.40 -0.04 0.37 -0.02 0.16 0.02 -0.21 -0.10 -0.20 -0.27 -0.32 -0.04 0.18 -0.47 -0.13 0.00 0.00 0.00 -0.04 0.00 -0.02 -0.02 0.02 -0.01 0.14 -0.06 -0.01 -0.16 0.08 -0.03 -0.03 0.09 0.02 0.10 -0.11 0.04 0.22 0.12 0.37 0.17 -0.35 0.24 0.12 -0.28 0.16 -0.12 0.01 -0.47 -0.25 0.27 0.09 0.00 0.00 0.00 -0.06 -0.01 -0.05 -0.02 -0.01 -0.03 -0.10 -0.12 0.13 0.04 0.05 -0.15 0.07 0.13 -0.05 0.03 -0.06 0.18 0.24 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               <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>
               </property>
               <property dictRef="cc:zeropoint">
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.463712</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.320927</scalar>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">159.94559999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7-3/h3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:4,5,6,7,1,3,2/CRV:4.3,6.1/rA:12BrOO1CCCC3HHHHH/rB:;;;s4;s1s2s4;s2s3s5;s4;s4;s5;s5;s6;/rC:;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
