<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102627</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="4.0676"
                        y3="-0.6699"
                        z3="-0.4213"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.4983"
                        y3="1.2847"
                        z3="1.6118"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="2.1249"
                        y3="1.6068"
                        z3="-1.5809"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.0553"
                        y3="1.3959"
                        z3="0.7655"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.3234"
                        y3="-0.3729"
                        z3="0.8761"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-3.1274"
                        y3="0.7133"
                        z3="-1.0046"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.3999"
                        y3="-1.6536"
                        z3="0.9298"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.4097"
                        y3="-1.6268"
                        z3="-0.9113"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.0712"
                        y3="-0.0382"
                        z3="0.1379"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2192"
                        y3="-0.6746"
                        z3="-0.0917"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.3883"
                        y3="0.3232"
                        z3="-0.1017"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2715"
                        y3="-0.5745"
                        z3="-0.2944"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.4395"
                        y3="0.2865"
                        z3="0.0847"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.1654"
                        y3="-1.2153"
                        z3="-1.0450"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0856"
                        y3="0.8079"
                        z3="0.7002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5869"
                        y3="-2.1854"
                        z3="0.9590"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 3 Br 3 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.75550959999987</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/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16BrBrBrFFFOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/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-21788.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=000102627.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000102627</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">79 79 79 19 19 19 16 16 14 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">78.9183361 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 3 1 1 1 0 0 2 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 5 6 7 7 8 9 9 9 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">11 11 11 13 13 13 10 16 12 10 12 15 11 14 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.977 1.9679 1.9761 1.3572 1.3574 1.3572 1.4264 0.9719 1.2276 1.457 1.3839 1.016 1.537 1.0973 1.4998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">10 10 10 12 7 7 7 9 9 11 1 1 1 2 2 3 8 8 9 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">16 12 15 15 9 11 14 11 14 14 2 3 10 3 10 10 9 13 13 5 6 12 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">106.9234 123.3435 117.6137 118.9015 107.4057 110.7236 106.8687 113.0242 107.9818 110.5807 109.7986 108.5726 108.726 109.9898 110.7339 108.9751 125.9305 122.1045 111.9644 106.7972 106.8009 112.0627 106.8983 112.0634 111.8635</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="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">16 16 16 12 12 12 15 15 15 10 10 15 15 7 7 7 9 9 9 14 14 14 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="28">9 11 14 7 11 14 7 11 14 8 13 8 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="28">49.4355 173.2737 -66.2312 -83.0239 154.5532 31.9036 92.6011 -29.8218 -152.4715 -0.0045 179.7098 -175.5762 4.1381 59.4515 -61.2614 177.6281 -179.9981 59.289 -61.8215 -58.8082 -179.5211 59.3685 179.7231 59.6747 -60.3639 -0.0038 -120.0521 119.9093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">78</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 3321 NPrTT= 16347 LenC2= 3170 LenP2D= 11004.</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= 139 RedAO= T EigKep= 2.35D-03 NBF= 139</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139</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 11 out of a maximum of 78</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="42">0.00142 0.00619 0.00805 0.00862 0.01359 0.01869 0.03409 0.05765 0.06040 0.07914 0.08299 0.09156 0.10653 0.10898 0.13178 0.15011 0.15483 0.15976 0.16694 0.18114 0.20786 0.22279 0.23656 0.25019 0.25067 0.25125 0.25440 0.26356 0.27292 0.28974 0.32461 0.33428 0.34425 0.38107 0.39274 0.43392 0.45152 0.49175 0.50946 0.53551 0.53897 0.92281</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.51748565D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00167623 0.00000408 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000439 0.00000155 0.00000155</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="68">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 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:double" dictRef="g:lastval" size="68">3.78790 3.80610 3.80607 2.69519 2.64886 2.64830 2.73809 1.87037 2.37379 2.76123 2.60264 1.93784 2.95360 2.09234 2.93998 1.92226 2.11257 2.05930 2.10749 1.92652 1.87073 1.97096 1.94967 1.86690 1.87985 1.91674 1.90658 1.90067 1.91579 1.92699 1.89677 2.20243 2.09769 1.98306 1.86715 1.86815 1.96030 1.88373 1.93966 1.94082 1.69130 -2.46495 -0.39749 -2.04528 2.15828 0.10529 1.00311 -1.07651 -3.12949 -0.04771 3.09583 -3.09354 0.05000 1.07250 -1.03325 -3.13537 -3.09831 1.07912 -1.02299 -1.05312 3.12431 1.02219 3.09670 1.00563 -1.09334 -0.04671 -2.13778 2.04644</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="68">0.00005 -0.00001 0.00005 -0.00027 0.00002 0.00009 0.00003 -0.00009 -0.00010 -0.00001 0.00007 0.00000 0.00003 0.00003 -0.00004 0.00006 0.00001 0.00002 -0.00003 -0.00008 0.00012 -0.00002 -0.00005 0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00007 0.00002 0.00005 0.00003 0.00002 0.00004 0.00005 -0.00005 -0.00008 0.00004 0.00001 0.00006 0.00007 0.00001 0.00002 0.00006 0.00000 0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00004 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00001 0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="68">0.00034 -0.00033 -0.00012 -0.00033 0.00024 0.00035 -0.00001 0.00015 0.00004 -0.00001 -0.00008 -0.00002 0.00001 -0.00001 0.00017 -0.00029 -0.00022 0.00003 0.00016 -0.00022 -0.00021 0.00018 -0.00002 0.00037 -0.00010 0.00005 -0.00001 -0.00017 0.00010 -0.00008 0.00010 0.00005 0.00015 -0.00018 0.00004 0.00003 -0.00001 -0.00014 0.00005 0.00003 0.00096 0.00067 0.00052 0.00010 0.00052 0.00043 -0.00037 0.00005 -0.00004 0.00035 0.00075 0.00084 0.00124 -0.00089 -0.00079 -0.00093 -0.00130 -0.00121 -0.00135 -0.00093 -0.00084 -0.00098 0.00014 0.00006 0.00019 -0.00024 -0.00032 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="68">0.00033 -0.00018 0.00027 -0.00070 0.00023 0.00045 0.00012 -0.00010 -0.00007 -0.00011 0.00005 -0.00001 0.00035 0.00000 -0.00003 0.00032 -0.00015 0.00010 0.00001 -0.00043 0.00062 -0.00007 -0.00016 0.00002 0.00002 -0.00007 -0.00008 -0.00015 0.00006 0.00015 0.00010 -0.00009 0.00007 0.00002 0.00019 0.00008 0.00031 -0.00010 -0.00015 -0.00031 0.00553 0.00547 0.00585 0.00180 0.00141 0.00147 0.00129 0.00089 0.00095 0.00016 0.00020 0.00068 0.00073 0.00080 0.00090 0.00067 0.00058 0.00068 0.00045 0.00052 0.00062 0.00040 -0.00202 -0.00237 -0.00193 -0.00207 -0.00241 -0.00197</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="68">0.00066 -0.00051 0.00014 -0.00102 0.00048 0.00080 0.00011 0.00004 -0.00003 -0.00012 -0.00003 -0.00003 0.00036 0.00000 0.00015 0.00004 -0.00038 0.00013 0.00016 -0.00065 0.00041 0.00011 -0.00018 0.00039 -0.00008 -0.00002 -0.00009 -0.00032 0.00016 0.00007 0.00020 -0.00005 0.00021 -0.00016 0.00022 0.00011 0.00030 -0.00024 -0.00010 -0.00028 0.00649 0.00614 0.00637 0.00190 0.00193 0.00190 0.00091 0.00094 0.00091 0.00050 0.00095 0.00152 0.00197 -0.00009 0.00010 -0.00026 -0.00072 -0.00054 -0.00090 -0.00040 -0.00022 -0.00058 -0.00189 -0.00231 -0.00174 -0.00231 -0.00273 -0.00216</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="68">3.78856 3.80559 3.80621 2.69416 2.64934 2.64910 2.73820 1.87041 2.37376 2.76112 2.60261 1.93781 2.95396 2.09233 2.94012 1.92230 2.11219 2.05943 2.10765 1.92587 1.87114 1.97107 1.94949 1.86729 1.87977 1.91672 1.90649 1.90035 1.91595 1.92706 1.89697 2.20238 2.09790 1.98291 1.86738 1.86825 1.96060 1.88349 1.93955 1.94055 1.69779 -2.45881 -0.39112 -2.04338 2.16021 0.10719 1.00403 -1.07556 -3.12859 -0.04721 3.09678 -3.09202 0.05197 1.07242 -1.03315 -3.13563 -3.09903 1.07859 -1.02389 -1.05353 3.12409 1.02161 3.09481 1.00332 -1.09508 -0.04902 -2.14051 2.04427</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">0.000267 0.000052 0.006895 0.001676</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.004435e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 4 5 6 7 7 8 9 9 9 10 10 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">11 11 11 13 13 13 10 16 12 10 12 15 11 14 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">2.0045 2.0141 2.0141 1.4262 1.4017 1.4014 1.4489 0.9898 1.2562 1.4612 1.3773 1.0255 1.563 1.1072 1.5558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="25">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">10 10 10 12 7 7 7 9 9 11 1 1 1 2 2 3 8 8 9 4 4 4 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">16 12 15 15 9 11 14 11 14 14 2 3 10 3 10 10 9 13 13 5 6 12 6 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">110.1374 121.0414 117.9891 120.7504 110.3814 107.1847 112.9278 111.7077 106.9655 107.7076 109.8212 109.239 108.9005 109.7669 110.4084 108.6769 126.19 120.1887 113.6212 106.98 107.037 112.3167 107.9298 111.1342 111.201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">16 16 16 12 12 12 15 15 15 10 10 15 15 7 7 7 9 9 9 14 14 14 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">9 11 14 7 11 14 7 11 14 8 13 8 13 1 2 3 1 2 3 1 2 3 4 5 6 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">96.9043 -141.2313 -22.7745 -117.1861 123.6604 6.0329 57.4742 -61.6792 -179.3068 -2.7338 177.3778 -177.2468 2.8647 61.4499 -59.2008 -179.6432 -177.5202 61.8291 -58.6133 -60.3394 179.0098 58.5674 177.4276 57.6183 -62.6436 -2.6765 -122.4859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="4.0676"
                                 y3="-0.6699"
                                 z3="-0.4213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.4983"
                                 y3="1.2847"
                                 z3="1.6118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="2.1249"
                                 y3="1.6068"
                                 z3="-1.5809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.0553"
                                 y3="1.3959"
                                 z3="0.7655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.3234"
                                 y3="-0.3729"
                                 z3="0.8761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-3.1274"
                                 y3="0.7133"
                                 z3="-1.0046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.3999"
                                 y3="-1.6536"
                                 z3="0.9298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.4097"
                                 y3="-1.6268"
                                 z3="-0.9113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.0712"
                                 y3="-0.0382"
                                 z3="0.1379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2192"
                                 y3="-0.6746"
                                 z3="-0.0917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.3883"
                                 y3="0.3232"
                                 z3="-0.1017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2715"
                                 y3="-0.5745"
                                 z3="-0.2944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.4395"
                                 y3="0.2865"
                                 z3="0.0847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.1654"
                                 y3="-1.2153"
                                 z3="-1.0450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.0856"
                                 y3="0.8079"
                                 z3="0.7002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.5869"
                                 y3="-2.1854"
                                 z3="0.9590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 3 Br 3 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.75550959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16BrBrBrFFFOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.227485 0.000000 3.209691 3.230559 0.000000 6.570078 4.632911 4.798348 0.000000 7.509883 6.097629 6.296033 2.179212 0.000000 7.349932 6.230614 5.358836 2.179127 2.180660 0.000000 3.147977 3.210173 4.178450 4.611383 4.894143 5.462652 0.000000 5.581807 5.487744 4.837141 3.516415 2.903328 2.904353 3.359199 0.000000 4.223910 3.244191 3.237770 2.527287 3.351681 3.348196 2.323953 2.327241 0.000000 2.867410 2.894282 2.871027 3.967885 4.654339 4.653234 1.426379 2.913682 1.457001 0.000000 1.976978 1.967909 1.976118 4.652774 5.836451 5.602709 2.438989 4.345429 2.497430 1.537043 0.000000 5.341460 4.615367 4.236589 2.370697 2.370866 2.367948 3.130415 1.227599 1.383915 2.500939 3.773213 0.000000 6.596445 5.264058 5.034994 1.357154 1.357351 1.357181 4.383968 2.390234 2.391047 3.786940 4.831536 1.499754 0.000000 3.018150 3.883968 3.028544 4.524288 4.954754 4.706300 2.036402 2.611197 2.077016 1.097284 2.179973 2.629165 4.065333 0.000000 4.548706 2.781167 3.275358 2.056630 3.450881 3.488243 2.884165 3.205922 1.016009 2.127772 2.645403 2.075239 2.488281 2.950265 0.000000 4.039460 4.015120 4.816359 4.454702 4.310739 5.104333 0.971922 2.792216 2.391186 1.945839 3.265456 2.760373 4.004221 2.300385 3.078811 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5269361 0.1913587 0.1897038</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-14.08433 -10.18460 -10.08742 -10.06802 -10.05572 -1.26348 -1.17224 -1.16277 -1.03787 -1.00738 -0.90605 -0.85493 -0.77345 -0.76748 -0.74524 -0.69299 -0.62019 -0.59881 -0.57884 -0.56624 -0.55985 -0.53430 -0.50006 -0.45965 -0.43961 -0.43359 -0.43033 -0.42542 -0.42119 -0.41300 -0.40561 -0.39169 -0.38782 -0.37861 -0.35025 -0.30926 -0.30710 -0.29868 -0.29064 -0.28392 -0.27838 -0.27260 -0.26919 -0.26007</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="139">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="139">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="139">1.22099 0.76452 1.01053 1.25081 1.36666 0.22564 0.39399 0.49231 0.01806 0.01690 0.02229 1.22042 0.76717 1.36847 1.26832 1.00212 0.51144 0.41580 0.20091 0.01838 0.02288 0.01275 1.22072 0.76347 1.37098 1.17228 1.09107 0.50170 0.34876 0.28189 0.02124 0.01856 0.01607 1.13096 0.86127 1.02822 0.90073 1.39508 1.20967 1.33631 0.48147 0.35622 0.44414 1.13099 0.86125 1.03185 0.90160 1.27379 1.35254 1.30469 0.39689 0.44646 0.42162 1.13099 0.86124 1.03202 0.90220 1.32716 1.37965 1.22348 0.43083 0.46923 0.36305 1.13230 0.85947 0.94590 0.90109 1.16290 1.11919 1.18268 0.37649 0.31073 0.37700 1.13250 0.85915 0.97841 0.84885 1.31210 1.04936 1.02692 0.41904 0.23802 0.31337 1.15915 0.83111 0.82708 0.69907 0.95073 1.05924 1.11485 0.09040 0.26686 0.37793 1.17444 0.81415 0.75396 0.47296 0.80035 0.83308 0.90922 -0.01637 0.06587 0.13977 1.17482 0.81380 0.71389 1.01334 0.83315 0.80592 0.76246 0.23904 0.25142 0.27201 1.17438 0.81424 0.79883 0.18080 0.88218 0.86542 0.80775 0.10461 0.07959 0.13550 1.17466 0.81381 0.82823 0.24237 0.86085 0.77927 0.73301 0.10403 0.08616 0.07346 0.50894 0.17150 0.48299 0.14866 0.48902 0.12681</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1487 0.9553 0.5334</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5864</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-110.4831 -101.8846 -101.5152</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6857 -4.3674 -0.9764</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8555 2.7430 3.1124 -0.6857 -4.3674 -0.9764</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-232.9587 -56.1001 12.8770 -80.6532 -18.7202 -1.1266 -82.1846 -8.4922 8.4020 10.7586</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3919.2357 -821.8029 -690.7544 -166.6595 3.4561 -109.9517 -19.2251 34.1471 5.8550 -814.7760 -793.6558 -236.8039 23.7427 -5.3805 -16.7209</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="3.992891"
                                 y3="-0.762841"
                                 z3="-0.590467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.594944"
                                 y3="1.503843"
                                 z3="1.338342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="1.796181"
                                 y3="1.31468"
                                 z3="-1.852762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.271669"
                                 y3="1.22855"
                                 z3="1.133695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.536741"
                                 y3="-0.495895"
                                 z3="0.363956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.969909"
                                 y3="1.19947"
                                 z3="-1.029854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.55917"
                                 y3="-1.493218"
                                 z3="1.285264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.276513"
                                 y3="-1.221758"
                                 z3="-1.363336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.112237"
                                 y3="-0.079781"
                                 z3="0.327277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.162462"
                                 y3="-0.757514"
                                 z3="0.101721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.308043"
                                 y3="0.256843"
                                 z3="-0.217062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.226534"
                                 y3="-0.396511"
                                 z3="-0.417613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.503743"
                                 y3="0.382633"
                                 z3="0.009107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.030732"
                                 y3="-1.40652"
                                 z3="-0.785616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.175246"
                                 y3="0.578421"
                                 z3="1.111093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.295069"
                                 y3="-2.443302"
                                 z3="1.200356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 3 Br 3 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.75550959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16BrBrBrFFFOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.288224 0.000000 3.276433 3.294989 0.000000 6.795813 4.878687 5.047153 0.000000 7.594573 6.522725 6.052444 2.273020 0.000000 7.247365 6.055459 4.837982 2.273616 2.266775 0.000000 3.158293 3.171438 4.217543 4.701735 5.273686 5.755249 0.000000 5.345517 5.451252 4.014288 3.637239 2.935821 2.973406 3.889714 0.000000 4.261561 3.295292 3.215455 2.650507 3.449887 3.412415 2.389381 2.349005 0.000000 2.913843 2.948724 2.918149 4.099106 4.713779 4.710280 1.448935 2.882797 1.461182 0.000000 2.004470 2.014101 2.014085 4.872630 5.921630 5.422726 2.424976 4.043421 2.503473 1.562978 0.000000 5.235119 4.615021 3.758276 2.477840 2.440857 2.441588 3.444227 1.256154 1.377257 2.471301 3.600045 0.000000 6.624036 5.387076 4.777512 1.426231 1.401718 1.401418 4.653456 2.442081 2.456493 3.840517 4.818741 1.555769 0.000000 3.037563 3.927871 3.021530 4.640388 4.797141 4.780791 2.138996 2.385640 2.074884 1.107217 2.172914 2.500158 4.040441 0.000000 4.697622 2.929505 3.634975 2.195032 3.607218 3.574842 2.707438 3.252113 1.025461 2.143132 2.834455 2.095863 2.583526 2.998647 0.000000 3.648183 4.157964 4.867758 5.119429 5.276205 6.036030 0.989756 3.831152 2.886002 2.016548 3.213405 3.628451 4.882208 2.255853 3.361637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5158083 0.1945464 0.1872264</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= 138 138 138 138 138 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 3321 NPrTT= 16347 LenC2= 3156 LenP2D= 10916.</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= 139 RedAO= T EigKep= 3.08D-03 NBF= 139</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139</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= 137 138 138 138 138 MxSgAt= 16 MxSgA2= 16.</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">-698.105303200069</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.500990049181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.604313150888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.951112965111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.450122915930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.304463543779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.353350578667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.325027928590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020564384811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.359723410446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034695481856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361008574462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285164016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361202838912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194264449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361225177372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022338460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361229087683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003910311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361229548552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000460869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361229583903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361229590230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361229590378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.361229590387</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">-698.361229590410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-698.361229590</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.697813456440e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.204365607583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.049903839539e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=48791458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       78213 IEndB=       78213 NGot=   402653184 MDV=   355233657</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   355233657 LenY=   355213895</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=   9730 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">4.51945335e-01 3.75831041e-01 2.09857873e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">35 35 35 9 9 9 8 8 7 6 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007540866 -0.006320138 -0.000660780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000397507 0.007113630 0.013634029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004141848 0.008289885 -0.010082121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014636363 0.043990818 0.027432960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024837541 -0.025259033 0.025315379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018080220 0.010902418 -0.037217363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027814404 -0.001976444 0.017715811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004166614 -0.038735337 -0.021673176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002596402 0.011320560 -0.007870913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019202327 -0.009863917 -0.005385002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001100584 -0.007234127 -0.001734694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033542352 0.019820075 0.011037968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002207733 -0.009033190 -0.006474878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001413888 0.004365298 -0.012056819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000375789 0.006526994 0.005440198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011589069 -0.013907492 0.002579400</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.043990818</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016657528</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">-698.380471508250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508142874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036634624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380507469678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000673196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508645393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001175715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508642465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508692547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508694482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508694554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508694579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380508694579</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">-698.380508695</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">6.689470593634e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.174568335828e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.035825435806e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=48791458.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       78213 IEndB=       78213 NGot=   402653184 MDV=   355233657</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   355233657 LenY=   355213895</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=   9730 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="139">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139</array>
                     <array dataType="xsd:string" dictRef="x:label" size="139">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="139">-24.337844 -24.333762 -24.333687 -18.819069 -18.800335 -14.088820 -10.183714 -10.086672 -10.070802 -10.061930 -1.221992 -1.144798 -1.144678 -1.019879 -0.999368 -0.905777 -0.838017 -0.763808 -0.762192 -0.735055 -0.684489 -0.608844 -0.595950 -0.566717 -0.547954 -0.546528 -0.525980 -0.495940 -0.461975 -0.423990 -0.421237 -0.416223 -0.413538 -0.411655 -0.407765 -0.395085 -0.382246 -0.380550 -0.373135 -0.342232 -0.313683 -0.300909 -0.295987 -0.290059 -0.288639 -0.278118 -0.268654 -0.268008 -0.261147 -0.137710 -0.107609 -0.091340 -0.086064 -0.011929 -0.003583 0.010376 0.017857 0.024651 0.037288 0.046986 0.052792 0.055281 0.062012 0.066203 0.079661 0.081469 0.084390 0.094405 0.112501 0.113361 0.123878 0.176538 0.197807 0.232204 0.257608 0.276174 0.283037 0.302080 0.319809 0.329092 0.339055 0.352119 0.367322 0.382257 0.386637 0.409220 0.419971 0.426632 0.436388 0.449214 0.456017 0.470550 0.477427 0.484890 0.504386 0.528745 0.568451 0.589890 0.622832 0.678810 0.705176 0.718915 0.730190 0.739170 0.773594 0.794869 0.805531 0.830362 0.851060 0.858602 0.901927 0.914067 0.941613 0.984520 1.043029 1.054691 1.079396 1.124727 1.161235 1.185431 1.336335 1.592717 1.634098 1.767932 1.814660 2.108591 5.985076 6.952217 7.130070 22.206233 22.375006 22.406289 22.497132 31.421116 41.444301 41.492324 52.874823 52.889410 53.011941</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="139">37.166899 37.166715 37.166747 29.117532 29.117133 22.044399 15.964872 15.963816 15.956842 15.960905 3.291704 3.868769 3.869191 2.414946 2.549961 2.222818 0.888372 0.554458 0.569034 1.867903 2.155133 2.136442 1.419591 1.899472 2.678916 2.614136 1.959457 1.425427 1.299738 2.511771 2.772899 2.949494 1.657861 1.819582 1.274671 3.117406 3.009841 3.034751 3.518237 2.083482 1.574396 0.728270 0.851121 1.256079 1.486473 0.800436 2.206969 1.268303 1.240162 1.506587 2.212191 1.430284 1.653360 1.829964 2.053653 1.863246 1.489866 1.786542 1.009484 0.633066 0.678762 0.401129 0.733610 2.770867 1.009140 1.163404 0.822754 1.023531 2.165203 2.005374 1.683149 2.559762 1.416793 1.746774 1.638708 1.877342 1.850974 1.720776 1.783121 2.089815 1.849161 1.444771 1.476332 1.497900 1.403929 1.596980 1.286545 1.375677 1.483450 3.055865 1.422206 1.467806 1.248941 1.657849 1.246116 1.799999 2.235542 2.263871 2.370105 2.673462 2.728762 2.954603 3.127064 2.679387 2.890840 2.989104 2.890700 3.055211 3.029721 3.086687 3.047512 3.090198 3.328124 3.099623 3.091900 3.385523 2.707593 3.059077 3.316984 3.383050 3.774516 4.915876 5.121240 6.287052 6.340443 6.451575 2.907292 3.236828 3.299756 57.402461 57.394916 57.380623 57.379451 80.073224 105.850329 105.844676 135.441868 135.438815 135.433988</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.689470593634D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1125.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T19:15:27.000+02:00</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br Br Br F F F O O N C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.217294 0.191343 0.193241 -0.144086 -0.121679 -0.119861 -0.367754 -0.177729 -0.376418 0.052586 -0.879858 0.156699 0.304143 0.319562 0.368349 0.384169</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="44">-14.08882 -10.18371 -10.08667 -10.07080 -10.06193 -1.22199 -1.14480 -1.14468 -1.01988 -0.99937 -0.90578 -0.83802 -0.76381 -0.76219 -0.73505 -0.68449 -0.60884 -0.59595 -0.56672 -0.54795 -0.54653 -0.52598 -0.49594 -0.46198 -0.42399 -0.42124 -0.41622 -0.41354 -0.41166 -0.40776 -0.39509 -0.38225 -0.38055 -0.37314 -0.34223 -0.31368 -0.30091 -0.29599 -0.29006 -0.28864 -0.27812 -0.26865 -0.26801 -0.26115</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.13771 -0.10761 -0.09134 -0.08606 -0.01193 -0.00358 0.01038 0.01786 0.02465 0.03729 0.04699 0.05279 0.05528 0.06201 0.06620 0.07966 0.08147 0.08439 0.09440 0.11250 0.11336 0.12388 0.17654 0.19781 0.23220 0.25761 0.27617 0.28304 0.30208 0.31981 0.32909 0.33906 0.35212 0.36732 0.38226 0.38664 0.40922 0.41997 0.42663 0.43639 0.44921 0.45602 0.47055 0.47743 0.48489 0.50439 0.52874 0.56845 0.58989 0.62283 0.67881 0.70518 0.71892 0.73019 0.73917 0.77359 0.79487 0.80553 0.83036 0.85106 0.85860 0.90193 0.91407 0.94161 0.98452 1.04303 1.05469 1.07940 1.12473 1.16123 1.18543 1.33633 1.59272 1.63410 1.76793 1.81466 2.10859 5.98508 6.95222 7.13007 22.20623 22.37501 22.40629 22.49713 31.42112 41.44430 41.49232 52.87482 52.88941 53.01194</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="139">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="139">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="139">-24.33784 -24.33376 -24.33369 -18.81907 -18.80034 -14.08882 -10.18371 -10.08667 -10.07080 -10.06193 -1.22199 -1.14480 -1.14468 -1.01988 -0.99937 -0.90578 -0.83802 -0.76381 -0.76219 -0.73505 -0.68449 -0.60884 -0.59595 -0.56672 -0.54795 -0.54653 -0.52598 -0.49594 -0.46198 -0.42399 -0.42124 -0.41622 -0.41354 -0.41166 -0.40776 -0.39509 -0.38225 -0.38055 -0.37314 -0.34223 -0.31368 -0.30091 -0.29599 -0.29006 -0.28864 -0.27812 -0.26865 -0.26801 -0.26115 -0.13771 -0.10761 -0.09134 -0.08606 -0.01193 -0.00358 0.01038 0.01786 0.02465 0.03729 0.04699 0.05279 0.05528 0.06201 0.06620 0.07966 0.08147 0.08439 0.09440 0.11250 0.11336 0.12388 0.17654 0.19781 0.23220 0.25761 0.27617 0.28304 0.30208 0.31981 0.32909 0.33906 0.35212 0.36732 0.38226 0.38664 0.40922 0.41997 0.42663 0.43639 0.44921 0.45602 0.47055 0.47743 0.48489 0.50439 0.52874 0.56845 0.58989 0.62283 0.67881 0.70518 0.71892 0.73019 0.73917 0.77359 0.79487 0.80553 0.83036 0.85106 0.85860 0.90193 0.91407 0.94161 0.98452 1.04303 1.05469 1.07940 1.12473 1.16123 1.18543 1.33633 1.59272 1.63410 1.76793 1.81466 2.10859 5.98508 6.95222 7.13007 22.20623 22.37501 22.40629 22.49713 31.42112 41.44430 41.49232 52.87482 52.88941 53.01194</array>
                        <matrix cols="139"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="139">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="139">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="139">1.22089 0.76509 1.02757 1.23776 1.36183 0.24704 0.40148 0.49739 0.01752 0.01797 0.02310 1.22100 0.76569 1.36037 1.19206 1.07675 0.52047 0.37353 0.27435 0.01881 0.02061 0.01323 1.22131 0.76430 1.34330 1.24478 1.03948 0.48564 0.41978 0.25504 0.02054 0.01883 0.01473 1.13104 0.86124 1.03091 0.91228 1.40303 1.29513 1.20851 0.50136 0.43748 0.39097 1.13105 0.86122 1.03408 0.91107 1.23009 1.28958 1.38602 0.38561 0.42435 0.48218 1.13105 0.86121 1.03406 0.91177 1.37543 1.29564 1.23415 0.46855 0.42820 0.39349 1.13235 0.85944 0.94913 0.90348 1.30326 1.02661 1.11207 0.48351 0.23416 0.36358 1.13257 0.85910 0.98118 0.86262 1.29705 1.03503 1.03169 0.42720 0.29899 0.27158 1.15917 0.83113 0.82909 0.69139 0.95983 1.08941 1.06699 0.10073 0.32863 0.27423 1.17447 0.81413 0.74714 0.51493 0.79661 0.86124 0.86418 0.04694 0.10881 0.12382 1.17501 0.81373 0.72992 0.95976 0.80384 0.78482 0.74414 0.22215 0.22725 0.27536 1.17447 0.81428 0.79836 0.21450 0.86491 0.82064 0.82699 0.08406 0.10936 0.09051 1.17491 0.81377 0.82348 0.32905 0.84504 0.73588 0.69658 0.10476 0.07508 0.07603 0.50180 0.17806 0.47661 0.14534 0.47966 0.13950</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br Br Br F F F O O N C C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.182357 0.163152 0.172270 -0.171925 -0.135241 -0.133542 -0.367607 -0.197006 -0.330605 -0.052266 -0.735965 0.201915 0.325427 0.320142 0.378052 0.380843</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">6.41949362e-01 -4.37496533e-01 5.40082425e-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">1.6317 -1.1120 1.3728</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4049</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.6218 -96.0497 -104.6038</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6299 -3.9467 -2.2252</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.5300 8.0421 -0.5121 -3.6299 -3.9467 -2.2252</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-224.3821 -82.4856 45.7198 -64.9825 -28.3263 11.8310 -77.8986 -9.1566 26.0657 8.8089</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3895.4394 -730.9435 -804.3632 -92.3372 20.8168 -66.5760 -21.7241 43.8890 -6.1477 -773.4164 -806.1525 -245.2224 23.4196 22.7234 0.5303</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">-698.3805087</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.97E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.366E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.5983638,5.9790726,-0.3807088,-2.6987198,-2.934295,-1.6543461</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H3Br3F3N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6419494 -0.4374965 0.5400824</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.99289074"
                        y3="-0.76284083"
                        z3="-0.59046741">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000036160 -0.000022814 -0.000011150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002451 0.000000719 -0.000019040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000030471 0.000021175 -0.000046850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048097 -0.000155506 -0.000212890</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001746 -0.000044394 -0.000010972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003239 0.000030182 -0.000087209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000205903 -0.000117598 0.000034622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000023822 -0.000000134 0.000130021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000143518 -0.000014493 0.000074811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000101403 0.000028876 -0.000047314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021776 0.000062179 -0.000003144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000164642 0.000003416 -0.000137275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000078005 0.000123277 0.000356260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001261 -0.000027063 -0.000017241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000014743 0.000033176 -0.000025196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000098929 0.000079002 0.000022566</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.59494403"
                        y3="1.50384329"
                        z3="1.338342"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="1.79618143"
                        y3="1.31467976"
                        z3="-1.85276232"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.27166856"
                        y3="1.22855021"
                        z3="1.13369525"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.53674087"
                        y3="-0.4958953"
                        z3="0.36395577"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-2.96990882"
                        y3="1.19947007"
                        z3="-1.02985402"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.55916957"
                        y3="-1.49321775"
                        z3="1.28526395"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.27651347"
                        y3="-1.22175814"
                        z3="-1.36333617"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.11223703"
                        y3="-0.0797813"
                        z3="0.32727675"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.16246167"
                        y3="-0.75751356"
                        z3="0.10172114"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30804323"
                        y3="0.25684313"
                        z3="-0.21706193"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22653374"
                        y3="-0.39651147"
                        z3="-0.41761304"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50374299"
                        y3="0.38263256"
                        z3="0.0091066"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.03073179"
                        y3="-1.40652048"
                        z3="-0.78561582"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.17524601"
                        y3="0.57842146"
                        z3="1.11109323"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.29506903"
                        y3="-2.44330164"
                        z3="1.20035602"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.75550959999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16BrBrBrFFFOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102627</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H3Br3F3NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="3.99289"
                        y3="-0.76284"
                        z3="-0.59047"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="2.59494"
                        y3="1.50384"
                        z3="1.33834"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="1.79618"
                        y3="1.31468"
                        z3="-1.85276"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-2.27167"
                        y3="1.22855"
                        z3="1.1337"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-3.53674"
                        y3="-0.4959"
                        z3="0.36396"/>
                  <atom elementType="F"
                        id="a6"
                        x3="-2.96991"
                        y3="1.19947"
                        z3="-1.02985"/>
                  <atom elementType="O"
                        id="a7"
                        x3="1.55917"
                        y3="-1.49322"
                        z3="1.28526"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.27651"
                        y3="-1.22176"
                        z3="-1.36334"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.11224"
                        y3="-0.07978"
                        z3="0.32728"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.16246"
                        y3="-0.75751"
                        z3="0.10172"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.30804"
                        y3="0.25684"
                        z3="-0.21706"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.22653"
                        y3="-0.39651"
                        z3="-0.41761"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50374"
                        y3="0.38263"
                        z3="0.00911"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.03073"
                        y3="-1.40652"
                        z3="-0.78562"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.17525"
                        y3="0.57842"
                        z3="1.11109"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.29507"
                        y3="-2.4433"
                        z3="1.20036"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 3 Br 3 F 3 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.75550959999987</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/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16BrBrBrFFFOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/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-20830.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=000102627-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102627</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">79 79 79 19 19 19 16 16 14 12 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">78.9183361 78.9183361 78.9183361 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 3 1 1 1 0 0 2 0 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000384 0.000105 0.209971 0.042171</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">-5.643680e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">771.4153393041</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">139</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">309</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">139</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="3.992891"
                                 y3="-0.762841"
                                 z3="-0.590467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="2.594944"
                                 y3="1.503843"
                                 z3="1.338342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="1.796181"
                                 y3="1.31468"
                                 z3="-1.852762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-2.271669"
                                 y3="1.22855"
                                 z3="1.133695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-3.536741"
                                 y3="-0.495895"
                                 z3="0.363956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.969909"
                                 y3="1.19947"
                                 z3="-1.029854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.55917"
                                 y3="-1.493218"
                                 z3="1.285264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.276513"
                                 y3="-1.221758"
                                 z3="-1.363336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.112237"
                                 y3="-0.079781"
                                 z3="0.327277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.162462"
                                 y3="-0.757514"
                                 z3="0.101721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.308043"
                                 y3="0.256843"
                                 z3="-0.217062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.226534"
                                 y3="-0.396511"
                                 z3="-0.417613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.503743"
                                 y3="0.382633"
                                 z3="0.009107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.030732"
                                 y3="-1.40652"
                                 z3="-0.785616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.175246"
                                 y3="0.578421"
                                 z3="1.111093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.295069"
                                 y3="-2.443302"
                                 z3="1.200356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 3 Br 3 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.75550959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16BrBrBrFFFOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 3.288224 0.000000 3.276434 3.294989 0.000000 6.795814 4.878687 5.047152 0.000000 7.594573 6.522725 6.052444 2.273019 0.000000 7.247366 6.055459 4.837981 2.273616 2.266775 0.000000 3.158293 3.171438 4.217543 4.701736 5.273687 5.755249 0.000000 5.345517 5.451252 4.014287 3.637239 2.935821 2.973406 3.889713 0.000000 4.261561 3.295292 3.215455 2.650507 3.449888 3.412415 2.389382 2.349005 0.000000 2.913843 2.948724 2.918149 4.099107 4.713780 4.710280 1.448935 2.882796 1.461183 0.000000 2.004470 2.014101 2.014084 4.872630 5.921630 5.422726 2.424976 4.043420 2.503473 1.562977 0.000000 5.235119 4.615021 3.758275 2.477839 2.440857 2.441588 3.444228 1.256154 1.377257 2.471302 3.600045 0.000000 6.624036 5.387076 4.777511 1.426230 1.401718 1.401418 4.653456 2.442082 2.456493 3.840517 4.818741 1.555769 0.000000 3.037563 3.927871 3.021530 4.640388 4.797141 4.780791 2.138997 2.385640 2.074884 1.107217 2.172914 2.500159 4.040441 0.000000 4.697622 2.929505 3.634974 2.195033 3.607217 3.574842 2.707438 3.252112 1.025460 2.143132 2.834455 2.095863 2.583526 2.998646 0.000000 3.648183 4.157965 4.867758 5.119430 5.276206 6.036030 0.989757 3.831151 2.886002 2.016548 3.213405 3.628451 4.882208 2.255854 3.361637 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H3Br3F3NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="2.831796"
                                 y3="-0.598864"
                                 z3="0.918686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="1.354672"
                                 y3="1.79897"
                                 z3="-0.778639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="0.614442"
                                 y3="-1.356616"
                                 z3="-1.371329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-3.501023"
                                 y3="1.427632"
                                 z3="-0.485521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-4.716904"
                                 y3="0.229019"
                                 z3="1.015005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-4.161572"
                                 y3="-0.690749"
                                 z3="-0.980966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.382099"
                                 y3="0.9856"
                                 z3="2.128344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.413077"
                                 y3="-1.574729"
                                 z3="1.255658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.301601"
                                 y3="0.370148"
                                 z3="0.548623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.009515"
                                 y3="0.011918"
                                 z3="1.129347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.120125"
                                 y3="-0.021873"
                                 z3="0.049685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.39627"
                                 y3="-0.453758"
                                 z3="0.689033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.696386"
                                 y3="0.124336"
                                 z3="0.059809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.112678"
                                 y3="-1.010762"
                                 z3="1.540942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.391534"
                                 y3="1.290596"
                                 z3="0.105617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.139169"
                                 y3="0.663185"
                                 z3="3.032032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 3 Br 3 F 3 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.75550959999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,11,13,1,2,3,4,5,6,9,7,8/E:(5,6,7)(8,9,10)/CRV:2.3,13.1/rA:16BrBrBrFFFOO1NCCC3CHHH/rB:;;;;;;;;s7s9;s1s2s3s10;s8s9;s4s5s6s12;s10;s9;s7;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5158083 0.1945464 0.1872264</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= 3321 NPrTT= 16347 LenC2= 3156 LenP2D= 10916.</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= 139 RedAO= T EigKep= 3.08D-03 NBF= 139</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139</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= 138 138 138 138 138 MxSgAt= 16 MxSgA2= 16.</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">-698.109598882101</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.374516047416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.735082834685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-697.894584788948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.520068741532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.324206117967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.429621329019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.351760792146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027554674178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.377430077093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025669284947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380260584258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002830507166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380471423609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210839351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380497479698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026056090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380501048270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003568571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380501637820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000589550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380501647130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380501650448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380501650547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380501650574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-698.380501650576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-698.380501651</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.689471536545e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.174568589520e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.035825594911e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=48791678.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       78433 IEndB=       78433 NGot=   402653184 MDV=   355233437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   355233437 LenY=   355213675</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=   9730 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 402652881 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=48718383.</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= 9730 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 8.65D-15 1.96D-09 XBig12= 2.13D+02 5.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 8.65D-15 1.96D-09 XBig12= 8.20D+01 1.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 8.65D-15 1.96D-09 XBig12= 5.44D-01 1.71D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 8.65D-15 1.96D-09 XBig12= 8.57D-04 2.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 8.65D-15 1.96D-09 XBig12= 5.28D-07 6.68D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.65D-15 1.96D-09 XBig12= 5.75D-11 8.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.65D-15 1.96D-09 XBig12= 1.27D-14 2.17D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 254 with 51 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 109.02 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">121.527 7.751 110.375 12.115 -3.786 95.152</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">184.074 27.135 232.661 31.277 -15.527 167.732</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">PT565S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T19:18:18.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-24.33785 -24.33376 -24.33369 -18.81907 -18.80033 -14.08881 -10.18371 -10.08667 -10.07080 -10.06193 -1.22199 -1.14480 -1.14468 -1.01988 -0.99937 -0.90577 -0.83801 -0.76380 -0.76219 -0.73505 -0.68449 -0.60884 -0.59595 -0.56671 -0.54796 -0.54653 -0.52598 -0.49594 -0.46197 -0.42399 -0.42124 -0.41623 -0.41354 -0.41165 -0.40776 -0.39509 -0.38225 -0.38055 -0.37314 -0.34223 -0.31368 -0.30091 -0.29598 -0.29006 -0.28863 -0.27812 -0.26865 -0.26801 -0.26114</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="90">-0.13771 -0.10761 -0.09134 -0.08606 -0.01193 -0.00358 0.01037 0.01784 0.02463 0.03728 0.04698 0.05273 0.05526 0.06201 0.06619 0.07965 0.08146 0.08439 0.09441 0.11250 0.11337 0.12388 0.17654 0.19779 0.23219 0.25766 0.27618 0.28303 0.30204 0.31984 0.32909 0.33903 0.35212 0.36731 0.38227 0.38666 0.40922 0.42001 0.42665 0.43641 0.44924 0.45605 0.47058 0.47749 0.48489 0.50439 0.52877 0.56847 0.58990 0.62283 0.67880 0.70518 0.71892 0.73019 0.73917 0.77359 0.79486 0.80553 0.83035 0.85106 0.85860 0.90193 0.91406 0.94160 0.98451 1.04303 1.05467 1.07939 1.12470 1.16119 1.18541 1.33632 1.59272 1.63412 1.76792 1.81467 2.10859 5.98505 6.95216 7.13007 22.20624 22.37500 22.40629 22.49713 31.42113 41.44430 41.49233 52.87482 52.88941 53.01194</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Br Br Br F F F O O N C C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">0.182368 0.163120 0.172341 -0.171913 -0.135230 -0.133526 -0.367561 -0.196991 -0.330487 -0.052435 -0.735955 0.201888 0.325346 0.320154 0.378038 0.380842</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Br Br Br F F F O O N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">0.182368 0.163120 0.172341 -0.171913 -0.135230 -0.133526 0.013281 -0.196991 0.047550 0.267719 -0.735955 0.201888 0.325346</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">6.41467770e-01 4.29041484e-01 5.47040519e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.21527071e+02 7.75061517e+00 1.10374657e+02 1.21154719e+01 -3.78620173e+00 9.51521212e+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">-25.8659 -2.2319 -0.0007 -0.0002 -0.0001 5.4509 6.2889 20.2538 32.0113</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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                        inline="InChI=1S/C4H3Br3F3NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h1,11-12H">
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      </module>
   </module>
</module>
