<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182114</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-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-2.93894"
                        y3="1.36991"
                        z3="-0.03664"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.85011"
                        y3="2.06895"
                        z3="0.0426"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.90954"
                        y3="0.10904"
                        z3="0.10013"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.24577"
                        y3="-1.24085"
                        z3="0.07414"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.46804"
                        y3="0.15276"
                        z3="0.05209"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.08026"
                        y3="-1.72274"
                        z3="0.05773"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.61512"
                        y3="1.05042"
                        z3="0.01421"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3790"
                        y3="-2.20341"
                        z3="0.11412"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.16338"
                        y3="-0.85126"
                        z3="0.0204"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.90388"
                        y3="0.52739"
                        z3="-0.00072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.84544"
                        y3="0.68765"
                        z3="0.06861"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.25702"
                        y3="-2.79911"
                        z3="0.07468"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.43175"
                        y3="2.13035"
                        z3="-0.00274"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.0203"
                        y3="-2.03642"
                        z3="0.9982"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.06402"
                        y3="-3.2531"
                        z3="0.12778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.05406"
                        y3="-2.0693"
                        z3="-0.7502"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.18676"
                        y3="-1.22936"
                        z3="0.00788"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.77463"
                        y3="2.43858"
                        z3="0.05352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">147.0828032</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/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/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-28948.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=000182114.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 11 18 11 5 6 8 7 11 9 12 10 13 14 15 16 10 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.3351 1.3815 0.9957 1.2116 1.4114 1.411 1.4874 1.4073 1.4777 1.3907 1.0909 1.3909 1.0955 1.1049 1.096 1.1049 1.403 1.0911</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">11 5 5 6 4 4 7 4 4 9 5 5 10 4 4 4 14 14 15 6 6 10 1 1 7 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">18 6 8 8 7 11 11 9 12 12 10 13 13 14 15 16 15 16 16 10 17 17 7 9 9 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">111.9674 119.0157 121.2933 119.691 120.5998 120.2673 119.1329 121.2142 119.2798 119.506 118.2661 120.0247 121.7091 111.4645 113.6512 111.4652 107.5523 104.6535 107.5532 118.172 120.9086 120.9194 118.7713 118.4965 122.7322 118.358 111.3983 130.2437</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">18 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 12 12 5 5 13 13 6 6 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">3 5 7 11 7 11 9 12 9 12 14 15 16 14 15 16 10 13 10 13 2 3 2 3 10 17 10 17 1 9 1 9 1 7 1 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">-0.0019 179.9978 -0.004 179.9945 179.9951 -0.0064 0.0014 -179.9992 -179.9978 0.0017 58.2727 -179.994 -58.2589 -121.7282 0.0051 121.7402 0.0034 -179.9959 -179.9951 0.0056 -179.9995 0.0001 -0.001 179.9986 0.0017 -179.998 -179.9977 0.0026 -180.0 -0.0002 -0.0007 179.999 179.9974 -0.0023 -0.0029 179.9974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">92</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3240 NPrTT= 16905 LenC2= 3081 LenP2D= 11210.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 5.12D-04 NBF= 124</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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 7 out of a maximum of 92</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="48">0.00933 0.01060 0.01529 0.01698 0.01935 0.01952 0.02051 0.02066 0.02092 0.02124 0.02135 0.02163 0.06005 0.07281 0.07297 0.14165 0.15986 0.16001 0.16005 0.16007 0.16076 0.16360 0.18625 0.22109 0.23284 0.24929 0.24987 0.25333 0.27787 0.33026 0.33150 0.33847 0.34150 0.34380 0.34674 0.34704 0.36593 0.39410 0.40489 0.41665 0.43186 0.45309 0.46891 0.47772 0.48253 0.49369 0.54414 0.92933</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.41596221D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00011838 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="82">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="82">2.66238 2.66085 1.87937 2.37383 2.71066 2.68362 2.86600 2.68805 2.81394 2.66558 2.06950 2.64027 2.06309 2.08607 2.08486 2.08609 2.65504 2.06708 1.89068 2.05136 2.15781 2.07401 2.10557 2.11145 2.06616 2.13711 2.07041 2.07567 2.07697 2.09812 2.10810 1.94843 1.92480 1.94877 1.89996 1.83928 1.89993 2.05829 2.12512 2.09978 2.07331 2.07280 2.13708 2.10248 1.96003 2.22068 0.00007 3.14155 0.00019 -3.14133 -3.14092 0.00074 -0.00009 3.14156 3.14104 -0.00049 1.02669 3.14122 -1.02723 -2.11442 0.00012 2.11485 -0.00013 3.14146 3.14139 -0.00020 -3.14065 0.00081 0.00102 -3.14071 -0.00006 3.14153 3.14148 -0.00012 -3.14155 -0.00003 0.00004 3.14156 -3.14154 0.00012 0.00006 -3.14146</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="82">0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00006 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00004 0.00002 0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00012 -0.00005 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="82">-0.00005 0.00011 0.00002 0.00007 0.00003 0.00002 0.00003 -0.00009 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00003 -0.00017 -0.00010 0.00014 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00001 -0.00004 0.00007 -0.00004 -0.00003 -0.00001 -0.00015 -0.00001 0.00006 0.00007 0.00005 0.00005 -0.00001 -0.00004 0.00004 0.00007 -0.00011 0.00006 0.00001 -0.00007 -0.00011 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 0.00005 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00015 0.00010 -0.00015 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="82">0.00002 -0.00005 -0.00010 -0.00008 -0.00002 -0.00001 -0.00011 0.00001 0.00018 -0.00001 0.00000 -0.00001 0.00004 0.00006 0.00008 0.00006 0.00004 0.00005 0.00004 0.00012 -0.00013 0.00001 -0.00008 0.00005 0.00003 -0.00008 -0.00003 0.00010 0.00002 -0.00002 0.00001 0.00010 -0.00004 0.00009 -0.00005 -0.00006 -0.00005 0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00001 0.00037 -0.00016 -0.00022 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00007 -0.00009 -0.00004 -0.00006 -0.00009 0.00000 -0.00001 -0.00001 -0.00001 0.00009 0.00013 0.00010 0.00013 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="82">-0.00003 0.00006 -0.00007 -0.00001 0.00001 0.00001 -0.00008 -0.00008 0.00019 -0.00004 0.00001 0.00001 0.00009 0.00005 0.00012 0.00005 0.00007 0.00009 -0.00012 0.00002 0.00001 -0.00003 -0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00007 0.00008 -0.00006 -0.00002 0.00009 -0.00019 0.00008 0.00001 0.00001 0.00001 0.00005 0.00003 -0.00008 0.00006 0.00004 -0.00010 0.00043 -0.00014 -0.00029 -0.00012 0.00015 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00012 0.00001 -0.00005 -0.00012 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00022 -0.00006 0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="82">2.66235 2.66091 1.87929 2.37382 2.71067 2.68362 2.86593 2.68797 2.81412 2.66554 2.06951 2.64028 2.06318 2.08612 2.08498 2.08614 2.65511 2.06717 1.89056 2.05138 2.15782 2.07398 2.10554 2.11149 2.06615 2.13708 2.07037 2.07574 2.07705 2.09806 2.10807 1.94852 1.92461 1.94885 1.89996 1.83929 1.89994 2.05834 2.12515 2.09970 2.07336 2.07285 2.13698 2.10292 1.95988 2.22039 -0.00004 -3.14149 0.00018 -3.14133 -3.14093 0.00075 -0.00008 3.14156 3.14105 -0.00049 1.02670 3.14117 -1.02735 -2.11441 0.00007 2.11473 -0.00013 3.14146 3.14138 -0.00021 -3.14071 0.00104 0.00096 -3.14048 -0.00006 3.14152 3.14148 -0.00013 -3.14154 -0.00002 0.00005 3.14157 -3.14155 0.00012 0.00005 -3.14147</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">0.000121 0.000022 0.000463 0.000118</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">-7.308849e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">10 11 18 11 5 6 8 7 11 9 12 10 13 14 15 16 10 17</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.4089 1.4081 0.9945 1.2562 1.4344 1.4201 1.5166 1.4225 1.4891 1.4106 1.0951 1.3972 1.0917 1.1039 1.1033 1.1039 1.405 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">11 5 5 6 4 4 7 4 4 9 5 5 10 4 4 4 14 14 15 6 6 10 1 1 7 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">18 6 8 8 7 11 11 9 12 12 10 13 13 14 15 16 15 16 16 10 17 17 7 9 9 3 5 5</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">108.3281 117.5342 123.6337 118.8321 120.6405 120.9773 118.3822 122.4474 118.6255 118.9271 119.0014 120.2136 120.785 111.6368 110.2828 111.6561 108.8595 105.3829 108.8581 117.9312 121.7605 120.3084 118.7916 118.763 122.4454 120.4634 112.3012 127.2354</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">18 18 6 6 8 8 5 5 8 8 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 12 12 5 5 13 13 6 6 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">11 11 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">3 5 7 11 7 11 9 12 9 12 14 15 16 14 15 16 10 13 10 13 2 3 2 3 10 17 10 17 1 9 1 9 1 7 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.0042 -180.0027 0.0108 -179.985 -179.9617 0.0426 -0.0052 179.9979 179.9686 -0.0282 58.8251 179.9788 -58.8562 -121.1471 0.0067 121.1717 -0.0076 179.9926 179.9882 -0.0116 -179.9458 0.0467 0.0584 -179.9492 -0.0034 179.9962 179.9934 -0.007 -179.9974 -0.0015 0.0024 179.9983 -179.9972 0.007 0.0032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="-2.938942"
                                 y3="1.369912"
                                 z3="-0.036637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.850109"
                                 y3="2.068947"
                                 z3="0.042598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.909539"
                                 y3="0.109036"
                                 z3="0.10013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.245766"
                                 y3="-1.240854"
                                 z3="0.074144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.468039"
                                 y3="0.152755"
                                 z3="0.052092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.080256"
                                 y3="-1.722742"
                                 z3="0.057732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.615123"
                                 y3="1.050425"
                                 z3="0.014205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.379001"
                                 y3="-2.203405"
                                 z3="0.114116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.163379"
                                 y3="-0.851259"
                                 z3="0.020397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.903878"
                                 y3="0.527391"
                                 z3="-0.000722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.845441"
                                 y3="0.687652"
                                 z3="0.068614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.257022"
                                 y3="-2.799112"
                                 z3="0.07468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.431749"
                                 y3="2.130346"
                                 z3="-0.002737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.020303"
                                 y3="-2.036419"
                                 z3="0.998196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.064023"
                                 y3="-3.253098"
                                 z3="0.127783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.054057"
                                 y3="-2.069298"
                                 z3="-0.750197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.186762"
                                 y3="-1.229356"
                                 z3="0.007881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.774632"
                                 y3="2.438581"
                                 z3="0.053523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.0828032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 z3="0.041595">
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                           <atom elementType="O"
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                                 x3="2.942555"
                                 y3="0.118087"
                                 z3="0.098745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.277679"
                                 y3="-1.251433"
                                 z3="0.074689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.482008"
                                 y3="0.168178"
                                 z3="0.051856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.06202"
                                 y3="-1.722213"
                                 z3="0.057758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.625874"
                                 y3="1.059546"
                                 z3="0.013936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.407629"
                                 y3="-2.262198"
                                 z3="0.116123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.170176"
                                 y3="-0.85028"
                                 z3="0.020077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.919536"
                                 y3="0.532007"
                                 z3="-0.000974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.854618"
                                 y3="0.745277"
                                 z3="0.067082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.238631"
                                 y3="-2.80288"
                                 z3="0.074698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.462315"
                                 y3="2.138831"
                                 z3="-0.003144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.047708"
                                 y3="-2.120973"
                                 z3="1.004352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.002602"
                                 y3="-3.288356"
                                 z3="0.12793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.082258"
                                 y3="-2.154831"
                                 z3="-0.751037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.197672"
                                 y3="-1.225248"
                                 z3="0.00729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.783891"
                                 y3="2.474054"
                                 z3="0.053421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.0828032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.912112 0.000000 6.098088 2.313895 0.000000 4.239798 3.747114 2.996285 0.000000 3.713717 2.406505 2.461503 1.434422 0.000000 3.699240 4.843061 4.407380 1.420110 2.440827 0.000000 2.415182 2.700049 3.691507 2.482081 1.422455 2.816084 0.000000 5.755127 4.437263 2.832323 1.516624 2.601467 2.528667 3.896096 0.000000 2.421543 5.012332 5.204223 2.481108 2.841188 1.410566 2.456083 3.847522 0.000000 1.408873 4.096809 4.880697 2.830925 2.429522 2.412527 1.397169 4.346414 1.404984 0.000000 4.915733 1.408063 1.256175 2.544335 1.489071 3.820388 2.500886 3.040905 4.329777 3.780787 0.000000 4.581109 5.835825 5.100484 2.169374 3.433410 1.095134 3.911202 2.701249 2.164117 3.404530 4.707192 0.000000 2.651158 2.305468 3.960673 3.470956 2.185920 3.907814 1.091741 4.783301 3.442690 2.169189 2.704645 5.002922 0.000000 6.263793 4.385919 2.575706 2.180224 2.932384 3.274974 4.271378 1.103900 4.513757 4.877295 3.021779 3.482711 5.045909 0.000000 6.189961 5.506557 3.920220 2.162731 3.496346 2.592372 4.644264 1.103263 4.002794 4.811515 4.123085 2.293827 5.622946 1.795312 0.000000 6.264718 4.386750 2.574567 2.180472 2.932884 3.275331 4.272164 1.103911 4.514384 4.878119 3.021880 3.482831 5.046754 1.756055 1.795306 0.000000 2.650920 6.067885 6.286120 3.476103 3.934930 2.193292 3.440127 4.721855 1.093852 2.172934 5.423299 2.516209 4.335817 5.413914 4.681161 5.414504 0.000000 5.893450 0.994519 2.361739 4.490079 3.258180 5.692074 3.691733 4.932556 5.966162 5.088884 1.962755 6.635297 3.263959 4.749791 6.031909 4.750370 7.033212 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6774890 0.8641116 0.5723321</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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3240 NPrTT= 16905 LenC2= 3078 LenP2D= 11136.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">GSVD: received Info= 1 from GESDD.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 5.54D-04 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18.</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">0</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">-558.462027109035</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.451642383371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010384725664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.603931463799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152289080428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.577078517209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026852946590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.671339935809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094261418600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681345863355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010005927546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681590587426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000244724071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681730865354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140277928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681733986670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003121316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751297101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017310431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751158367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751437696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751449387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751459344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009957</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751460453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751460529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.681751460545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-558.681751461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.567157533228e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.480961390445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.799715510027e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31084890.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66202 IEndB=       66202 NGot=   939524096 MDV=   909422770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422770 LenY=   909406953</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=   7750 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">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.19314935e-02 -3.38027441e-01 6.15735976e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044957896 0.036483830 -0.001557138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008016637 0.030896395 -0.000742769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056340096 -0.043229911 0.001896635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001482480 -0.008901395 0.000123461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002288732 0.001914483 0.000003213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005303494 -0.006402339 0.000223334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000684690 0.007406043 -0.000126550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017298297 -0.009969233 0.000551158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007863583 0.001841305 -0.000180258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029304039 -0.026080336 0.001061377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037633817 0.029364797 -0.001272088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000435184 -0.002622635 0.000059824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002161286 -0.002585423 0.000012635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000514761 -0.000354428 -0.000390197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005809795 -0.003337216 -0.000052748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523542 -0.000362470 0.000410203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002851829 0.001650176 -0.000088709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001915515 -0.005711642 0.000068618</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056340096</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016119704</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">-558.692458575633</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493207732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034632099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692492980396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000227335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493484022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000503626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493526976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493547776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493548913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493549005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493549010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692493549011</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">-558.692493549</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">5.560802669057e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.461742518178e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.707526043523e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31083822.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66202 IEndB=       66202 NGot=   939524096 MDV=   909422770</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422770 LenY=   909406953</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=   7750 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="124">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="124">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="124">-24.280238 -18.815885 -18.773166 -10.047180 -10.000686 -9.946972 -9.944303 -9.935393 -9.931367 -9.929440 -9.896574 -1.108719 -1.022642 -0.941040 -0.809650 -0.723477 -0.716687 -0.642427 -0.610155 -0.572630 -0.534625 -0.496083 -0.460736 -0.442785 -0.429808 -0.420471 -0.413299 -0.398899 -0.395021 -0.371266 -0.366942 -0.352316 -0.336039 -0.335058 -0.318970 -0.318053 -0.282381 -0.254324 -0.238780 -0.230913 -0.101802 -0.052068 -0.009455 0.031430 0.045039 0.089448 0.093813 0.112729 0.127371 0.133528 0.146371 0.150705 0.161396 0.172925 0.190888 0.203340 0.231844 0.233291 0.251800 0.270717 0.278766 0.283659 0.284822 0.307427 0.316785 0.344417 0.346002 0.352694 0.366379 0.378056 0.380030 0.389170 0.392014 0.402991 0.419969 0.438449 0.439662 0.460158 0.497751 0.513424 0.538883 0.562968 0.601002 0.607542 0.634145 0.649164 0.669968 0.706504 0.748424 0.769167 0.782087 0.810012 0.875214 0.889029 0.895565 0.902245 0.920512 0.958312 0.974550 0.990299 1.066228 1.077692 1.085008 1.096231 1.119141 1.163919 1.177947 1.306739 1.323192 1.418874 1.605020 1.720829 1.926307 22.234502 22.453696 22.530740 22.563605 22.625295 22.653956 22.666782 22.756632 41.458838 41.541936 52.984186</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="124">37.167923 29.116186 29.116876 15.956693 15.957079 15.954248 15.955919 15.954488 15.953127 15.954880 15.955625 3.669447 2.500611 2.849794 1.558505 1.707209 1.623355 1.682664 1.655737 1.537725 1.991922 1.870442 1.678233 1.472109 1.974878 1.972200 1.411979 1.602590 2.139536 1.169957 1.643197 2.109403 1.521665 1.757416 2.517487 1.627416 2.396271 1.270562 2.480264 1.604515 1.804604 1.592651 2.021504 1.757036 2.471631 1.887061 1.206909 1.546496 1.704972 1.296139 1.372422 1.957570 1.144182 0.919199 1.639371 1.540217 1.525231 1.272376 1.884367 1.452010 1.203428 1.299520 1.614034 1.210990 2.220164 2.046866 1.355999 1.835766 2.036970 1.985043 1.393174 2.417411 1.538690 1.872576 2.447903 1.486312 2.278830 2.022508 2.301189 1.542804 2.693608 2.263048 2.653951 3.410383 2.380289 2.690487 2.271241 2.165592 2.390542 2.707514 2.628253 3.096715 2.892532 3.372052 2.954603 2.967624 2.811230 3.012320 3.055893 2.949025 2.878459 2.950954 2.542672 2.907568 3.092889 2.994763 2.644690 2.739876 2.711041 2.947717 4.807466 5.230892 6.415247 57.410165 57.405437 57.401714 57.406336 57.398917 57.394930 57.392733 57.383171 105.852730 105.840996 135.434857</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.560802669057D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT516.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T15:17:23.000+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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">F O O C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.169672 -0.452828 -0.224106 0.375518 0.128476 -0.377271 -0.492587 -0.800190 -0.382890 0.356906 0.120369 0.247419 0.306723 0.248190 0.221438 0.248190 0.260196 0.386118</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">18  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">
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                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="124">1.13099 0.86132 1.02601 0.91668 1.22484 1.29508 1.39613 0.40486 0.43918 0.50830 1.13236 0.85939 0.95203 0.89365 1.12914 1.04593 1.27082 0.35571 0.28463 0.52119 1.13253 0.85914 0.97492 0.86435 1.11015 1.24622 1.01795 0.25873 0.40161 0.38261 1.17444 0.81390 0.75960 0.41949 0.91986 0.90325 0.73558 -0.06764 -0.20440 0.18543 1.17433 0.81393 0.74967 0.48163 0.88019 0.91864 0.81340 -0.06381 -0.14557 0.24274 1.17440 0.81406 0.75518 0.53479 0.90637 0.94071 0.76309 0.02871 0.19892 0.24938 1.17434 0.81401 0.75123 0.58000 0.90283 0.96837 0.75975 0.07475 0.20943 0.22973 1.17418 0.81431 0.72464 0.72811 0.90918 0.89045 0.93671 0.16555 0.18878 0.24417 1.17438 0.81412 0.75515 0.54299 0.95478 0.90451 0.76224 0.15779 0.05787 0.24070 1.17451 0.81398 0.77916 0.31946 0.79853 0.85398 0.84108 -0.03385 -0.09233 0.19733 1.17465 0.81381 0.80564 0.25152 0.92172 0.78955 0.72590 0.13728 0.08649 0.17994 0.51507 0.24277 0.50458 0.18934 0.50458 0.24535 0.51290 0.27352 0.50456 0.24525 0.50903 0.23014 0.47151 0.14125</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">F O O C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.203384 -0.444845 -0.248241 0.360491 0.134837 -0.365620 -0.464429 -0.776076 -0.364542 0.348148 0.113495 0.242165 0.306078 0.250069 0.213587 0.250190 0.260836 0.387241</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.63290022e-02 -4.48417396e-01 1.01614063e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1432 -1.1398 0.0258</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.1490</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.2202 -55.4321 -64.4992</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.2479 -0.2300 -0.0289</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.8364 6.9517 -2.1154 10.2479 -0.2300 -0.0289</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-15.6295 6.4058 -9.1424 14.7827 6.7945 -3.5035 0.4861 5.2937 -2.1823 0.2293</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1403.9363 -744.5795 -71.9003 131.7449 -16.5785 52.4623 6.5941 -11.6012 7.7072 -296.2388 -233.8055 -154.5773 4.3141 -3.2911 -7.0745</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.228E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.629E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.595708,5.1684517,-1.5727437,7.6190756,-0.1709943,-0.0214927</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H7F1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.056329 -0.4484174 0.0101614</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="-3.01359828"
                        y3="1.41887534"
                        z3="-0.03860108">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015032 0.000018863 -0.000001556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000034247 0.000041617 -0.000012033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000031819 -0.000081795 -0.000014567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003949 -0.000022439 -0.000000201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000054651 -0.000011051 -0.000010859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024750 0.000001818 0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000023813 -0.000071317 -0.000001758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000006461 0.000062824 0.000000748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000056292 -0.000027191 0.000002022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001566 0.000038251 -0.000000401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000151836 0.000094205 0.000037334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004463 -0.000001169 0.000001966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011632 0.000030806 -0.000001435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010161 -0.000005414 0.000011772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000035018 -0.000034304 0.000001918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010135 -0.000007733 -0.000010617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000032194 0.000004267 -0.000000046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000028646 -0.000030238 -0.000002849</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.84267446"
                        y3="2.15305816"
                        z3="0.04159501"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.94255464"
                        y3="0.11808677"
                        z3="0.09874535"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.27767882"
                        y3="-1.25143292"
                        z3="0.0746889"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48200825"
                        y3="0.16817791"
                        z3="0.05185642"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.06202004"
                        y3="-1.72221284"
                        z3="0.05775751"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.625874"
                        y3="1.05954643"
                        z3="0.01393636"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.40762909"
                        y3="-2.26219761"
                        z3="0.11612336"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.17017573"
                        y3="-0.8502803"
                        z3="0.02007681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91953601"
                        y3="0.53200654"
                        z3="-0.00097367"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.85461759"
                        y3="0.74527667"
                        z3="0.06708184"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.23863095"
                        y3="-2.80287966"
                        z3="0.07469804"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.46231541"
                        y3="2.13883086"
                        z3="-0.00314352"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.04770774"
                        y3="-2.12097311"
                        z3="1.00435203"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.00260155"
                        y3="-3.28835624"
                        z3="0.12793045"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.08225839"
                        y3="-2.15483063"
                        z3="-0.75103682"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.1976723"
                        y3="-1.22524776"
                        z3="0.00729011"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.78389118"
                        y3="2.47405439"
                        z3="0.0534209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">147.0828032</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000182114</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-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H7FO2)]</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">#pfreq=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="F"
                        id="a1"
                        x3="-3.0136"
                        y3="1.41888"
                        z3="-0.0386"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.84267"
                        y3="2.15306"
                        z3="0.0416"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.94256"
                        y3="0.11809"
                        z3="0.09875"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.27768"
                        y3="-1.25143"
                        z3="0.07469"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.48201"
                        y3="0.16818"
                        z3="0.05186"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.06202"
                        y3="-1.72221"
                        z3="0.05776"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.62587"
                        y3="1.05955"
                        z3="0.01394"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.40763"
                        y3="-2.2622"
                        z3="0.11612"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.17018"
                        y3="-0.85028"
                        z3="0.02008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.91954"
                        y3="0.53201"
                        z3="-0.00097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.85462"
                        y3="0.74528"
                        z3="0.06708"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.23863"
                        y3="-2.80288"
                        z3="0.0747"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.46232"
                        y3="2.13883"
                        z3="-0.00314"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.04771"
                        y3="-2.12097"
                        z3="1.00435"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.0026"
                        y3="-3.28836"
                        z3="0.12793"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.08226"
                        y3="-2.15483"
                        z3="-0.75104"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.19767"
                        y3="-1.22525"
                        z3="0.00729"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.78389"
                        y3="2.47405"
                        z3="0.05342"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <formula concise="C 8 H 7 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">147.0828032</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/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/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-24074.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=000182114-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000182114</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000145 0.000037 0.003369 0.000791</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.868387e-07</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">576.2171592174</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">292</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">124</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="F"
                                 id="a1"
                                 x3="-3.013598"
                                 y3="1.418875"
                                 z3="-0.038601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.842674"
                                 y3="2.153058"
                                 z3="0.041595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.942555"
                                 y3="0.118087"
                                 z3="0.098745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.277679"
                                 y3="-1.251433"
                                 z3="0.074689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.482008"
                                 y3="0.168178"
                                 z3="0.051856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.06202"
                                 y3="-1.722213"
                                 z3="0.057758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.625874"
                                 y3="1.059546"
                                 z3="0.013936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.407629"
                                 y3="-2.262198"
                                 z3="0.116123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.170176"
                                 y3="-0.85028"
                                 z3="0.020077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.919536"
                                 y3="0.532007"
                                 z3="-0.000974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.854618"
                                 y3="0.745277"
                                 z3="0.067082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.238631"
                                 y3="-2.80288"
                                 z3="0.074698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.462315"
                                 y3="2.138831"
                                 z3="-0.003144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.047708"
                                 y3="-2.120973"
                                 z3="1.004352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.002602"
                                 y3="-3.288356"
                                 z3="0.12793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.082258"
                                 y3="-2.154831"
                                 z3="-0.751037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.197672"
                                 y3="-1.225248"
                                 z3="0.00729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.783891"
                                 y3="2.474054"
                                 z3="0.053421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.0828032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 4.912111 0.000000 6.098088 2.313895 0.000000 4.239798 3.747114 2.996286 0.000000 3.713716 2.406505 2.461503 1.434422 0.000000 3.699240 4.843060 4.407381 1.420111 2.440827 0.000000 2.415182 2.700049 3.691507 2.482080 1.422455 2.816084 0.000000 5.755127 4.437263 2.832324 1.516624 2.601467 2.528667 3.896095 0.000000 2.421543 5.012332 5.204223 2.481109 2.841188 1.410566 2.456083 3.847522 0.000000 1.408873 4.096809 4.880697 2.830925 2.429522 2.412528 1.397169 4.346415 1.404984 0.000000 4.915733 1.408062 1.256175 2.544336 1.489071 3.820389 2.500886 3.040906 4.329778 3.780788 0.000000 4.581109 5.835825 5.100485 2.169374 3.433410 1.095135 3.911202 2.701249 2.164118 3.404531 4.707193 0.000000 2.651158 2.305467 3.960673 3.470957 2.185920 3.907815 1.091741 4.783301 3.442690 2.169189 2.704645 5.002922 0.000000 6.263792 4.385918 2.575707 2.180224 2.932384 3.274974 4.271377 1.103901 4.513757 4.877295 3.021779 3.482711 5.045909 0.000000 6.189961 5.506556 3.920220 2.162731 3.496346 2.592372 4.644263 1.103262 4.002795 4.811515 4.123085 2.293828 5.622946 1.795312 0.000000 6.264718 4.386750 2.574567 2.180472 2.932884 3.275331 4.272164 1.103911 4.514384 4.878119 3.021881 3.482831 5.046754 1.756055 1.795305 0.000000 2.650920 6.067884 6.286120 3.476103 3.934929 2.193292 3.440127 4.721854 1.093852 2.172935 5.423300 2.516209 4.335818 5.413914 4.681161 5.414503 0.000000 5.893450 0.994519 2.361739 4.490078 3.258179 5.692074 3.691733 4.932556 5.966162 5.088883 1.962754 6.635297 3.263959 4.749790 6.031908 4.750370 7.033211 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H7FO2</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="F"
                                 id="a1"
                                 x3="3.095456"
                                 y3="-1.30771"
                                 z3="-0.000053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.740598"
                                 y3="-2.168763"
                                 z3="0.000914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.894219"
                                 y3="-0.162954"
                                 z3="-0.001266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.266102"
                                 y3="1.276049"
                                 z3="-0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.432757"
                                 y3="-0.148659"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.060904"
                                 y3="1.781784"
                                 z3="-0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.698583"
                                 y3="-1.010894"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.422689"
                                 y3="2.257098"
                                 z3="0.000765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.192005"
                                 y3="0.938986"
                                 z3="-0.000194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.978053"
                                 y3="-0.449612"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.789843"
                                 y3="-0.761562"
                                 z3="-0.000295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.208833"
                                 y3="2.866881"
                                 z3="-0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.563665"
                                 y3="-2.094267"
                                 z3="0.000065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.076176"
                                 y3="2.11522"
                                 z3="0.879071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.044939"
                                 y3="3.293675"
                                 z3="0.001038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.07712"
                                 y3="2.11605"
                                 z3="-0.876984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.209399"
                                 y3="1.34076"
                                 z3="-0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.673151"
                                 y3="-2.514323"
                                 z3="0.000744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 7 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">147.0828032</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6774890 0.8641116 0.5723321</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= 3240 NPrTT= 16905 LenC2= 3078 LenP2D= 11136.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">GSVD: received Info= 1 from GESDD.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 124 RedAO= T EigKep= 5.54D-04 NBF= 124</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124</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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18.</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">0</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">-558.478270987653</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.429384272802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048886714850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.592539811108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163155538306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.568216551528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.024323259581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.668748063834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.100531512307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692025363628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023277299794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692222944887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197581259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692451728957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228784071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692456926105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005197147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485260705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028334600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692484690419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000570285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485509558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000819139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485519395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485531767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485534282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485534438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485534432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-558.692485534442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-558.692485534</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.560803072047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.461742647017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.707526950603e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=31084026.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       66406 IEndB=       66406 NGot=   939524096 MDV=   909422566</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   909422566 LenY=   909406749</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=   7750 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523788 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=31076757.</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= 7750 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 2.93D+02 1.19D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 1.01D+02 2.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 5.34D-01 1.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 3.37D-04 3.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 4.98D-08 3.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 7.51D-12 3.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 1.46D-15 5.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 270 with 57 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 91.51 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">124.974 1.893 107.585 0.002 -0.006 41.977</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">257.266 -9.489 219.190 0.024 -0.030 62.332</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">PT492.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-26T15:19:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-24.28024 -18.81588 -18.77316 -10.04718 -10.00068 -9.94697 -9.94430 -9.93539 -9.93137 -9.92944 -9.89657 -1.10872 -1.02264 -0.94104 -0.80965 -0.72348 -0.71669 -0.64243 -0.61015 -0.57263 -0.53462 -0.49608 -0.46073 -0.44278 -0.42981 -0.42047 -0.41330 -0.39890 -0.39502 -0.37127 -0.36694 -0.35231 -0.33604 -0.33506 -0.31897 -0.31805 -0.28238 -0.25432 -0.23877 -0.23091</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="84">-0.10180 -0.05207 -0.00945 0.03143 0.04504 0.08945 0.09382 0.11273 0.12737 0.13353 0.14637 0.15071 0.16140 0.17293 0.19089 0.20335 0.23185 0.23330 0.25179 0.27073 0.27876 0.28368 0.28482 0.30743 0.31678 0.34442 0.34600 0.35269 0.36638 0.37806 0.38004 0.38918 0.39202 0.40300 0.41997 0.43844 0.43967 0.46017 0.49775 0.51342 0.53888 0.56299 0.60100 0.60754 0.63413 0.64917 0.66995 0.70651 0.74842 0.76917 0.78209 0.81001 0.87522 0.88903 0.89556 0.90225 0.92052 0.95832 0.97455 0.99030 1.06623 1.07769 1.08501 1.09623 1.11913 1.16392 1.17795 1.30674 1.32320 1.41887 1.60502 1.72084 1.92631 22.23450 22.45370 22.53074 22.56361 22.62530 22.65396 22.66678 22.75663 41.45884 41.54194 52.98418</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">F O O C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.203387 -0.444853 -0.248259 0.360512 0.134844 -0.365671 -0.464450 -0.776070 -0.364515 0.348133 0.113547 0.242176 0.306089 0.250063 0.213588 0.250183 0.260833 0.387237</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">F O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.203387 -0.057616 -0.248259 0.360512 0.134844 -0.123496 -0.158360 -0.062237 -0.103682 0.348133 0.113547</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">-6.81807209e-02 4.46883266e-01 6.63231716e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.24973940e+02 1.89309973e+00 1.07585049e+02 1.81500587e-03 -5.67391953e-03 4.19773092e+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">-11.6668 -8.4167 -3.8746 -0.0007 -0.0005 0.0003 44.7540 120.6393 160.8284</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="48">44.7475 120.6381 160.8273 168.7995 198.3442 305.9499 333.9304 373.8290 383.7381 428.1415 450.3086 504.4911 521.6831 597.6856 615.1926 686.6935 697.0182 744.5991 758.4289 824.3833 902.3851 911.8662 953.5446 994.6095 1007.0160 1043.7983 1104.3009 1148.7747 1186.2948 1215.4615 1269.6333 1307.5981 1375.0110 1397.4206 1406.6463 1454.5928 1466.2520 1484.9015 1581.7874 1614.9443 1640.1828 2992.9678 3077.5414 3093.5558 3144.6184 3177.1486 3196.5128 3532.5605</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">8.9508 3.7928 5.2481 1.0571 8.1715 4.1167 4.3965 6.6855 6.5059 3.0584 7.9689 4.1665 2.8390 1.3054 4.8231 3.5573 6.7000 4.5832 4.9091 1.3307 6.4533 1.4969 1.3391 2.1811 2.1159 1.5643 1.5945 1.2993 2.3308 5.0872 1.3488 2.6875 4.8459 4.3456 1.2520 1.0451 1.1484 3.1271 7.6585 6.9007 8.2286 1.0365 1.0960 1.1014 1.0896 1.0964 1.0927 1.0642</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0106 0.0325 0.0800 0.0177 0.1894 0.2270 0.2888 0.5505 0.5644 0.3303 0.9521 0.6248 0.4552 0.2748 1.0755 0.9883 1.9178 1.4971 1.6637 0.5328 3.0961 0.7333 0.7174 1.2713 1.2642 1.0042 1.1457 1.0103 1.9326 4.4281 1.2810 2.7074 5.3980 4.9998 1.4596 1.3029 1.4547 4.0625 11.2899 10.6037 13.0425 5.4705 6.1161 6.2102 6.3482 6.5206 6.5783 7.8245</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">1.4685 0.0666 0.6160 0.7286 1.8639 0.8702 5.7181 1.9773 6.7281 12.2628 6.3469 8.6903 0.1166 149.7327 39.4146 12.3382 10.1830 8.3767 19.1712 33.2461 30.3951 25.5504 0.0616 145.5670 90.5272 10.3507 136.2340 29.9842 28.6576 26.8819 10.9575 74.9940 26.6386 6.6582 18.4788 12.8463 15.9185 92.9944 62.0872 37.4968 204.5831 15.8222 8.9705 23.6294 11.2952 3.5774 5.0193 49.2000</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 -0.14 0.00 0.00 0.46 0.00 0.00 -0.51 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.09 -0.12 -0.20 0.04 0.00 0.00 0.44 0.12 0.19 0.04 0.00 0.00 0.03 0.00 0.00 0.35 0.00 0.00 0.15 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 0.10 0.00 0.00 0.27 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.32 0.00 0.00 0.19 0.16 -0.07 0.38 0.00 0.00 0.30 -0.16 0.07 0.38 0.00 0.00 -0.39 0.00 0.00 -0.17 0.00 0.00 0.22 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.13 0.00 0.00 -0.30 0.00 0.00 -0.02 0.00 0.00 -0.36 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.45 0.20 -0.03 0.28 0.00 0.00 0.09 -0.20 0.03 0.28 0.00 0.00 0.27 0.00 0.00 0.34 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 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               <property>
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                        y3="-0.85028"
                        z3="0.020077"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.919536"
                        y3="0.532007"
                        z3="-0.000974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.854618"
                        y3="0.745277"
                        z3="0.067082"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.238631"
                        y3="-2.80288"
                        z3="0.074698"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.462315"
                        y3="2.138831"
                        z3="-0.003144"/>
                  <atom elementType="H"
                        id="a14"
                        x3="2.047708"
                        y3="-2.120973"
                        z3="1.004352"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.002602"
                        y3="-3.288356"
                        z3="0.12793"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.082258"
                        y3="-2.154831"
                        z3="-0.751037"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.197672"
                        y3="-1.225248"
                        z3="0.00729"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.783891"
                        y3="2.474054"
                        z3="0.053421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">147.0828032</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H7FO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4,10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,9,7,4,10,5,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3CC3C3C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s7s9;s2s3s5;s6;s7;s8;s8;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
