<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.59918"
                        y3="-1.23897"
                        z3="-0.08985"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31583"
                        y3="-2.16552"
                        z3="0.08445"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.44817"
                        y3="-0.0577"
                        z3="0.29055"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.22701"
                        y3="1.29868"
                        z3="-0.39462"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.97838"
                        y3="1.99683"
                        z3="0.15377"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23765"
                        y3="1.11863"
                        z3="0.07681"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.22237"
                        y3="-0.95743"
                        z3="0.12767"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11415"
                        y3="-0.28218"
                        z3="0.07283"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.6981"
                        y3="-0.7529"
                        z3="-0.24434"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.51498"
                        y3="1.7063"
                        z3="0.02755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.25733"
                        y3="-1.09436"
                        z3="0.01309"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.66222"
                        y3="0.9163"
                        z3="-0.02819"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.50521"
                        y3="-0.47538"
                        z3="-0.03486"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.57002"
                        y3="0.10484"
                        z3="1.39482"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.11659"
                        y3="1.94137"
                        z3="-0.25028"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.13124"
                        y3="1.15833"
                        z3="-1.4902"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.13968"
                        y3="2.29496"
                        z3="1.21318"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.81337"
                        y3="2.94595"
                        z3="-0.39706"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.60945"
                        y3="-0.20987"
                        z3="0.02445"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.67574"
                        y3="-0.85446"
                        z3="-1.33601"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7804"
                        y3="-1.77339"
                        z3="0.16142"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.61265"
                        y3="2.79165"
                        z3="0.0317"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.14848"
                        y3="-2.18451"
                        z3="0.00468"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.65231"
                        y3="1.37072"
                        z3="-0.06697"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C11H11FO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.11550319999998</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/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/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-4846.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=000242835.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">000242835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">19 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 7 4 7 9 14 5 15 16 6 17 18 8 10 8 11 19 20 21 12 22 13 23 13 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.3352 1.2125 1.5356 1.5293 1.527 1.1228 1.5321 1.1069 1.1087 1.502 1.1123 1.1097 1.4062 1.4069 1.4984 1.4036 1.0944 1.0966 1.1013 1.394 1.0897 1.3938 1.0956 1.4005 1.0901</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 4 7 7 9 3 3 3 5 5 15 4 4 4 6 6 17 5 5 8 2 2 3 6 6 7 3 3 3 19 19 20 6 6 12 8 8 13 10 10 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 9 14 9 14 14 5 15 16 15 16 16 6 17 18 17 18 18 8 10 10 3 8 8 7 11 11 19 20 21 20 21 21 12 22 22 13 23 23 13 24 24 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">110.8981 111.3291 109.0617 110.5458 106.0763 108.7583 111.1106 109.8111 109.9705 110.1039 109.9383 105.7703 112.0278 110.1744 109.4669 108.8399 110.7482 105.3717 120.7629 119.5133 119.7175 121.886 121.095 116.983 121.8112 120.3316 117.857 111.6978 111.9738 110.731 107.9045 107.8831 106.4088 120.787 119.8188 119.3941 118.2744 119.6813 122.0443 118.1027 120.8402 121.057 118.7502 118.4638 122.786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">7 7 7 9 9 9 14 14 14 4 4 9 9 14 14 4 4 4 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 5 5 10 10 5 5 8 8 2 2 3 3 6 6 7 7 6 6 22 22 8 8 23 23 10 10 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">5 15 16 5 15 16 5 15 16 2 8 2 8 2 8 19 20 21 19 20 21 19 20 21 6 17 18 6 17 18 6 17 18 8 10 8 10 8 10 7 11 7 11 12 22 12 22 6 11 6 11 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-56.9332 -178.9867 65.0199 179.5362 57.4827 -58.5107 59.5251 -62.5285 -178.5218 -149.9841 32.1738 -26.0051 156.1528 91.7316 -86.1105 -66.6361 54.5183 173.1007 169.633 -69.2127 49.3698 53.5544 174.7087 -66.7088 53.6912 -67.6262 176.9443 175.5744 54.257 -61.1725 -68.2806 170.402 54.9725 -25.6025 155.3145 96.4803 -82.6027 -148.1303 32.7867 0.7529 -179.4097 179.8341 -0.3285 179.2328 -0.838 0.1401 -179.9307 177.8382 -2.0031 -4.3016 175.8572 0.3128 -179.6443 -179.8434 0.1994 0.056 179.9638 -179.8736 0.0342 179.9009 -0.1148 -0.143 179.8413 179.9154 -0.0689 0.0079 -179.9765</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25957 LenC2= 4764 LenP2D= 16785.</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= 152 RedAO= T EigKep= 4.90D-04 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 6 out of a maximum of 144</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="66">0.00383 0.00551 0.00641 0.01182 0.01392 0.01689 0.02069 0.02080 0.02097 0.02122 0.02125 0.02144 0.02583 0.03195 0.03703 0.04129 0.04802 0.05094 0.05584 0.05625 0.05823 0.06458 0.08064 0.08362 0.09363 0.11344 0.14824 0.15728 0.15880 0.16000 0.16002 0.16033 0.16147 0.18374 0.19671 0.21346 0.22565 0.24322 0.24729 0.24985 0.25110 0.27472 0.28114 0.28659 0.29714 0.31392 0.31419 0.32352 0.32445 0.32620 0.32788 0.32925 0.33559 0.34083 0.34241 0.34317 0.34825 0.34843 0.38659 0.41539 0.43152 0.44182 0.45708 0.46459 0.49920 0.87375</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.81300139D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00115849 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000035 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">2.66350 2.39207 2.92802 2.90489 2.91171 2.10827 2.91619 2.09016 2.09442 2.87567 2.09975 2.08983 2.69695 2.67777 2.84043 2.68469 2.08779 2.08892 2.08258 2.66465 2.07110 2.63844 2.06765 2.66214 2.06727 1.93105 1.97286 1.86967 1.95338 1.83527 1.89398 1.93950 1.90537 1.90762 1.92085 1.91965 1.86943 1.95321 1.89857 1.93272 1.90459 1.91719 1.85464 2.10402 2.10857 2.07059 2.12484 2.10860 2.04951 2.12231 2.10329 2.05757 1.92774 1.93170 1.93470 1.88950 1.90278 1.87600 2.11936 2.08371 2.08010 2.07077 2.08409 2.12832 2.06272 2.12606 2.09438 2.07929 2.06428 2.13961 -1.00504 -3.12686 1.11678 3.07173 0.94990 -1.08964 0.98640 -1.13543 3.10822 -2.59282 0.57210 -0.37560 2.78932 1.67731 -1.44095 -1.09222 1.00009 3.08004 2.99649 -1.19439 0.88556 0.97906 3.07137 -1.13187 0.93564 -1.17007 3.08112 3.04840 0.94269 -1.08931 -1.17913 2.99834 0.96635 -0.43235 2.71367 1.66986 -1.46731 -2.58660 0.55941 -0.00150 -3.13728 3.13577 -0.00002 3.13232 -0.01330 -0.00493 3.13263 3.09026 -0.05699 -0.07443 3.06150 0.00421 -3.13927 -3.13179 0.00792 0.00549 3.13989 -3.13208 0.00232 3.13799 -0.00369 -0.00167 3.13984 3.14042 -0.00109 0.00588 -3.13563</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">0.00012 -0.00024 0.00013 0.00007 0.00002 -0.00014 0.00003 0.00001 0.00003 0.00006 0.00002 0.00002 0.00005 0.00012 0.00016 0.00020 0.00005 0.00005 0.00008 0.00022 0.00002 0.00009 -0.00003 0.00010 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00004 -0.00001 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00012 0.00001 -0.00007 -0.00008 -0.00004 -0.00001 0.00005 0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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="137">-0.00010 -0.00009 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00005 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00002 0.00005 0.00010 0.00008 0.00011 0.00011 0.00009 0.00011 0.00010 -0.00004 0.00003 -0.00010 0.00005 -0.00009 -0.00001 0.00003 0.00001 0.00004 0.00008 0.00005 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00004 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00012 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">0.00032 -0.00020 0.00042 0.00006 0.00000 -0.00042 0.00012 0.00002 0.00008 0.00016 0.00006 0.00004 0.00011 0.00023 0.00032 0.00036 0.00012 0.00013 0.00023 0.00040 0.00005 0.00010 -0.00007 0.00015 0.00002 -0.00031 0.00002 -0.00045 0.00000 0.00078 0.00000 0.00016 0.00009 -0.00028 0.00000 0.00019 -0.00016 0.00024 -0.00009 0.00005 -0.00003 0.00015 -0.00036 0.00002 -0.00020 0.00019 0.00004 0.00002 -0.00005 0.00004 -0.00011 0.00007 0.00001 0.00007 0.00059 0.00024 -0.00038 -0.00057 -0.00015 -0.00008 0.00023 -0.00001 0.00009 -0.00008 -0.00004 0.00014 -0.00011 -0.00011 -0.00001 0.00012 -0.00033 -0.00049 -0.00018 -0.00010 -0.00025 0.00005 0.00019 0.00003 0.00034 0.00192 0.00143 0.00170 0.00122 0.00217 0.00168 0.00297 0.00333 0.00305 0.00338 0.00373 0.00346 0.00242 0.00278 0.00250 -0.00079 -0.00085 -0.00039 -0.00057 -0.00063 -0.00017 -0.00066 -0.00072 -0.00027 0.00095 0.00058 0.00097 0.00060 0.00061 0.00024 0.00018 0.00007 0.00054 0.00043 -0.00017 -0.00010 -0.00054 -0.00046 -0.00198 -0.00188 -0.00150 -0.00140 -0.00010 0.00000 -0.00020 -0.00011 0.00031 0.00019 0.00023 0.00011 -0.00006 -0.00015 -0.00016 -0.00025 -0.00004 0.00005 0.00008 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">0.00021 -0.00029 0.00041 0.00005 -0.00002 -0.00042 0.00010 0.00002 0.00008 0.00013 0.00007 0.00005 0.00007 0.00021 0.00032 0.00035 0.00010 0.00012 0.00023 0.00039 0.00004 0.00010 -0.00007 0.00014 0.00001 -0.00031 -0.00001 -0.00043 -0.00002 0.00083 0.00000 0.00017 0.00011 -0.00028 0.00000 0.00019 -0.00020 0.00025 -0.00007 0.00003 -0.00003 0.00017 -0.00039 0.00002 -0.00023 0.00022 0.00004 0.00002 -0.00005 0.00004 -0.00012 0.00008 0.00004 0.00010 0.00061 0.00024 -0.00042 -0.00061 -0.00016 -0.00008 0.00024 -0.00002 0.00010 -0.00007 -0.00004 0.00013 -0.00009 -0.00012 -0.00001 0.00013 -0.00029 -0.00047 -0.00013 0.00000 -0.00018 0.00016 0.00030 0.00012 0.00045 0.00202 0.00139 0.00174 0.00111 0.00222 0.00159 0.00297 0.00336 0.00306 0.00342 0.00381 0.00351 0.00242 0.00281 0.00252 -0.00079 -0.00087 -0.00038 -0.00055 -0.00062 -0.00013 -0.00068 -0.00076 -0.00027 0.00093 0.00057 0.00099 0.00062 0.00060 0.00024 0.00019 0.00007 0.00054 0.00043 -0.00018 -0.00009 -0.00054 -0.00045 -0.00211 -0.00199 -0.00149 -0.00137 -0.00009 0.00000 -0.00021 -0.00011 0.00030 0.00020 0.00022 0.00011 -0.00006 -0.00015 -0.00016 -0.00025 -0.00004 0.00005 0.00006 0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">2.66372 2.39177 2.92843 2.90495 2.91169 2.10785 2.91629 2.09018 2.09450 2.87579 2.09982 2.08988 2.69702 2.67799 2.84075 2.68504 2.08789 2.08903 2.08281 2.66504 2.07115 2.63854 2.06758 2.66228 2.06728 1.93074 1.97285 1.86923 1.95336 1.83610 1.89398 1.93967 1.90548 1.90734 1.92085 1.91984 1.86923 1.95346 1.89850 1.93274 1.90457 1.91736 1.85426 2.10404 2.10834 2.07080 2.12488 2.10862 2.04946 2.12235 2.10317 2.05765 1.92778 1.93180 1.93531 1.88974 1.90236 1.87540 2.11920 2.08363 2.08034 2.07075 2.08419 2.12825 2.06268 2.12620 2.09428 2.07917 2.06427 2.13974 -1.00532 -3.12733 1.11665 3.07173 0.94973 -1.08948 0.98669 -1.13531 3.10867 -2.59080 0.57349 -0.37386 2.79043 1.67953 -1.43936 -1.08925 1.00345 3.08310 2.99991 -1.19058 0.88908 0.98148 3.07418 -1.12935 0.93485 -1.17094 3.08074 3.04785 0.94207 -1.08944 -1.17981 2.99759 0.96608 -0.43141 2.71424 1.67084 -1.46669 -2.58600 0.55965 -0.00131 -3.13721 3.13631 0.00041 3.13214 -0.01340 -0.00547 3.13218 3.08815 -0.05899 -0.07592 3.06013 0.00411 -3.13926 -3.13199 0.00782 0.00579 3.14009 -3.13186 0.00243 3.13793 -0.00383 -0.00183 3.13959 3.14037 -0.00105 0.00594 -3.13548</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">0.000240 0.000050 0.007384 0.001158</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">-7.735351e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">13 7 4 7 9 14 5 15 16 6 17 18 8 10 8 11 19 20 21 12 22 13 23 13 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4095 1.2658 1.5494 1.5372 1.5408 1.1156 1.5432 1.1061 1.1083 1.5217 1.1111 1.1059 1.4272 1.417 1.5031 1.4207 1.1048 1.1054 1.1021 1.4101 1.096 1.3962 1.0942 1.4087 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 4 7 7 9 3 3 3 5 5 15 4 4 4 6 6 17 5 5 8 2 2 3 6 6 7 3 3 3 19 19 20 6 6 12 8 8 13 10 10 13 1 1 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">7 9 14 9 14 14 5 15 16 15 16 16 6 17 18 17 18 18 8 10 10 3 8 8 7 11 11 19 20 21 20 21 21 12 22 22 13 23 23 13 24 24 11 12 12</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">110.641 113.0365 107.1239 111.9206 105.153 108.5172 111.1252 109.1699 109.2984 110.0567 109.9878 107.1107 111.9108 108.7798 110.7364 109.1252 109.847 106.2631 120.5512 120.8124 118.6359 121.7445 120.8137 117.4281 121.5994 120.5099 117.89 110.4514 110.6781 110.8501 108.2603 109.0211 107.4871 121.4306 119.3879 119.1811 118.6464 119.4097 121.9437 118.1853 121.8145 119.9989 119.1346 118.2746 122.5908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 7 9 9 9 14 14 14 4 4 9 9 14 14 4 4 4 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 4 4 17 17 18 18 5 5 10 10 5 5 8 8 2 2 3 3 6 6 7 7 6 6 22 22 8 8 23 23 10 10 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">5 15 16 5 15 16 5 15 16 2 8 2 8 2 8 19 20 21 19 20 21 19 20 21 6 17 18 6 17 18 6 17 18 8 10 8 10 8 10 7 11 7 11 12 22 12 22 6 11 6 11 13 23 13 23 13 24 13 24 1 12 1 12 1 11 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-57.5844 -179.156 63.9868 175.9971 54.4255 -62.4317 56.5164 -65.0552 178.0876 -148.5574 32.7791 -21.52 159.8165 96.1029 -82.5606 -62.5793 57.301 176.4735 171.6863 -68.4334 50.7391 56.0959 175.9763 -64.8512 53.6084 -67.04 176.5353 174.6605 54.0121 -62.4126 -67.5592 171.7925 55.3678 -24.7716 155.4819 95.6758 -84.0707 -148.2015 32.052 -0.0858 -179.753 179.6661 -0.0011 179.4688 -0.7622 -0.2825 179.4866 177.0589 -3.2655 -4.2645 175.4112 0.2412 -179.8666 -179.4382 0.454 0.3144 179.9026 -179.4551 0.1331 179.7936 -0.2112 -0.0957 179.8995 179.9326 -0.0627 0.3366</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.59918"
                                 y3="-1.238966"
                                 z3="-0.08985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.315832"
                                 y3="-2.165524"
                                 z3="0.084451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.448165"
                                 y3="-0.0577"
                                 z3="0.290553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.227005"
                                 y3="1.298681"
                                 z3="-0.394619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.978384"
                                 y3="1.996831"
                                 z3="0.153773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.237647"
                                 y3="1.118628"
                                 z3="0.076811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.222373"
                                 y3="-0.957428"
                                 z3="0.127669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.114153"
                                 y3="-0.282181"
                                 z3="0.07283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.6981"
                                 y3="-0.7529"
                                 z3="-0.244337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.514984"
                                 y3="1.706302"
                                 z3="0.027553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.25733"
                                 y3="-1.094361"
                                 z3="0.013088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.662215"
                                 y3="0.916296"
                                 z3="-0.028191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.505206"
                                 y3="-0.475383"
                                 z3="-0.034862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.57002"
                                 y3="0.10484"
                                 z3="1.394824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.116591"
                                 y3="1.941374"
                                 z3="-0.250276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.131242"
                                 y3="1.158329"
                                 z3="-1.490201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.139678"
                                 y3="2.294965"
                                 z3="1.213177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.813372"
                                 y3="2.945951"
                                 z3="-0.397057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.609454"
                                 y3="-0.209865"
                                 z3="0.024453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.675742"
                                 y3="-0.854459"
                                 z3="-1.336011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.780396"
                                 y3="-1.773392"
                                 z3="0.161421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.612649"
                                 y3="2.791652"
                                 z3="0.0317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.148483"
                                 y3="-2.184506"
                                 z3="0.004677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.652305"
                                 y3="1.370717"
                                 z3="-0.066974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11FO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.11550319999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.004621 0.000000 6.173368 2.401578 0.000000 6.362151 3.613926 1.535624 0.000000 5.611045 4.176587 2.529834 1.532058 0.000000 4.109249 3.633044 2.939901 2.515785 1.501964 0.000000 4.834661 1.212476 1.529251 2.524301 2.964432 2.538553 0.000000 3.617639 2.364735 2.581331 2.863329 2.528653 1.406248 1.498422 0.000000 7.315082 2.789052 1.527006 2.528970 3.887977 4.369881 2.511861 3.854276 0.000000 3.610022 4.796644 4.345966 3.787726 2.513409 1.406903 3.820812 2.432785 5.770428 0.000000 2.348567 2.788126 3.857764 4.246583 3.817549 2.437444 2.486123 1.403588 4.973847 2.812527 0.000000 2.350927 5.033404 5.212125 4.917821 3.801924 2.435260 4.315687 2.817654 6.579251 1.394043 2.453191 0.000000 1.335238 4.179850 4.981590 5.066611 4.275842 2.774016 3.762131 2.401262 6.213043 2.396703 1.393782 1.400524 0.000000 6.486070 2.905962 1.122801 2.178307 2.766431 3.263115 2.133131 3.016992 2.166825 4.595799 4.242156 5.482674 5.304581 0.000000 7.432488 4.496820 2.176140 1.106911 2.176755 3.469122 3.483383 3.935264 2.756320 4.645851 5.330688 5.873219 6.123048 2.525461 0.000000 6.367554 3.767283 2.179507 1.108679 2.175964 2.840552 2.814245 3.091914 2.767674 3.987332 4.337846 5.017298 5.126761 3.102537 1.766773 0.000000 6.053373 4.604456 2.845770 2.181713 1.112311 2.138252 3.429756 3.084504 4.237847 2.966388 4.321272 4.230380 4.745272 2.622122 2.484936 3.095706 0.000000 6.089214 5.158633 3.488162 2.170683 1.109717 2.160625 3.959670 3.391450 4.693237 2.671753 4.558525 4.041691 4.780133 3.790589 2.517049 2.475346 1.767233 0.000000 8.273680 3.830946 2.182919 2.850859 4.250988 5.026134 3.470133 4.724408 1.094395 6.417199 5.933095 7.358545 7.119860 2.477145 2.632859 3.210555 4.441462 4.954501 0.000000 7.390890 3.050537 2.188031 2.760628 4.198220 4.604753 2.858668 4.083582 1.096616 5.946465 5.119846 6.709371 6.327780 3.098441 3.050926 2.541765 4.780047 4.849527 1.771491 0.000000 7.403168 2.496751 2.176032 3.487096 4.697437 4.951324 2.685222 4.171219 1.101279 6.337763 5.085447 6.984097 6.421226 2.552263 3.796000 3.747339 4.962974 5.602439 1.775025 1.760026 0.000000 4.495215 5.757810 4.967497 4.141697 2.712949 2.166027 4.701294 3.419888 6.390939 1.089743 3.902268 2.149915 3.387419 5.154783 4.813335 4.358973 3.036098 2.468445 6.908236 6.567483 7.066922 0.000000 2.628478 2.465679 4.188186 4.866821 4.693546 3.427174 2.672416 2.166408 5.059730 3.908098 1.095598 3.450716 2.182513 4.582672 5.939591 4.915872 5.173182 5.507436 6.087153 5.180696 4.948478 4.997832 0.000000 2.610324 6.100026 6.275662 5.888873 4.678037 3.426968 5.405611 3.907702 7.653082 2.165570 3.437866 1.090083 2.173696 6.515875 6.795381 5.959874 5.045406 4.746850 8.412090 7.762869 8.073576 2.487768 4.349008 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5923013 0.5561786 0.4205903</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.92521 -9.92308 -9.92075 -9.91753 -9.91403 -9.91203 -9.90648 -9.88067 -1.14176 -0.98266 -0.81128 -0.75909 -0.71064 -0.70576 -0.66002 -0.61656 -0.57961 -0.56069 -0.54471 -0.50690 -0.46980 -0.45897 -0.44469 -0.42559 -0.41628 -0.40269 -0.40008 -0.39240 -0.38652 -0.36684 -0.36097 -0.35075 -0.34204 -0.32893 -0.31387 -0.31249 -0.30589 -0.30039 -0.28681 -0.24792 -0.22372 -0.20421</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.3203 -77.4841 -75.7142</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1754 -0.4612 0.1796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8526 -1.3112 0.4587 0.1754 -0.4612 0.1796</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">11.2897 15.1387 0.8631 23.1779 22.8491 2.1823 4.5715 -6.1947 0.0198 -1.2306</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2291.1188 -850.5137 -117.0839 52.4474 -18.2841 -34.5496 -0.1149 -11.4319 3.5525 -527.4624 -401.0950 -164.8229 -0.1894 -4.6076 -10.2208</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.690358"
                                 y3="-1.284091"
                                 z3="-0.07785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.310398"
                                 y3="-2.214712"
                                 z3="0.009802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.460632"
                                 y3="-0.063548"
                                 z3="0.259409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.244407"
                                 y3="1.309872"
                                 z3="-0.424499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.001321"
                                 y3="2.025237"
                                 z3="0.145057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.239378"
                                 y3="1.146587"
                                 z3="0.079324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.219615"
                                 y3="-0.954684"
                                 z3="0.089865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.120702"
                                 y3="-0.275385"
                                 z3="0.052615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.746439"
                                 y3="-0.773316"
                                 z3="-0.206449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.534547"
                                 y3="1.720641"
                                 z3="0.048768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.279784"
                                 y3="-1.094959"
                                 z3="-0.003485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6933"
                                 y3="0.918692"
                                 z3="-0.000981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.533398"
                                 y3="-0.480713"
                                 z3="-0.026659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.537163"
                                 y3="0.124207"
                                 z3="1.356479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.144015"
                                 y3="1.93574"
                                 z3="-0.274908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.128647"
                                 y3="1.161025"
                                 z3="-1.51666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.199044"
                                 y3="2.29731"
                                 z3="1.204073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.817136"
                                 y3="2.975581"
                                 z3="-0.389657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.636073"
                                 y3="-0.175428"
                                 z3="0.061291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.739974"
                                 y3="-0.912666"
                                 z3="-1.303019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.832439"
                                 y3="-1.771028"
                                 z3="0.253657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.639735"
                                 y3="2.811502"
                                 z3="0.060225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.167821"
                                 y3="-2.183146"
                                 z3="-0.025443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.696077"
                                 y3="1.355184"
                                 z3="-0.026355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11FO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.11550319999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.087367 0.000000 6.279980 2.452111 0.000000 6.486158 3.672014 1.549441 0.000000 5.745710 4.253350 2.550625 1.543179 0.000000 4.223998 3.702023 2.964273 2.539624 1.521736 0.000000 4.923867 1.265828 1.537204 2.538304 2.988416 2.558146 0.000000 3.711732 2.410575 2.598255 2.886940 2.561316 1.427165 1.503092 0.000000 7.455427 2.838782 1.540810 2.577464 3.935877 4.433333 2.550596 3.907664 0.000000 3.700265 4.856155 4.380543 3.830563 2.555911 1.417016 3.839852 2.446036 5.845834 0.000000 2.419126 2.821891 3.888912 4.287236 3.867962 2.472616 2.505072 1.420676 5.040592 2.827585 0.000000 2.419150 5.084087 5.253153 4.971252 3.859533 2.465789 4.339204 2.836715 6.661483 1.410073 2.460249 0.000000 1.409465 4.216972 5.019582 5.117802 4.336302 2.814581 3.784618 2.422715 6.289221 2.418544 1.396203 1.408745 0.000000 6.543899 2.964630 1.115648 2.159489 2.727686 3.222665 2.122322 2.987303 2.170401 4.564815 4.231424 5.461836 5.290519 0.000000 7.557433 4.546368 2.179371 1.106066 2.185296 3.492219 3.491551 3.956605 2.776074 4.694676 5.369246 5.931583 6.175265 2.512240 0.000000 6.473762 3.794103 2.182707 1.108319 2.186099 2.855682 2.807755 3.096041 2.841756 4.022777 4.358505 5.060355 5.162371 3.081688 1.781320 0.000000 6.194837 4.668728 2.838599 2.172571 1.111140 2.158305 3.437637 3.112289 4.231730 3.023209 4.371530 4.301521 4.812820 2.556593 2.470027 3.091552 0.000000 6.209632 5.228959 3.515490 2.193833 1.105892 2.163651 3.979814 3.412319 4.761157 2.701390 4.595160 4.087178 4.827403 3.760029 2.551235 2.506554 1.773662 0.000000 8.401068 3.901467 2.187307 2.856952 4.249866 5.051542 3.504318 4.757833 1.104809 6.455369 5.987245 7.410850 7.176507 2.484495 2.606971 3.250110 4.385607 4.971568 0.000000 7.539816 3.053140 2.190639 2.819254 4.269475 4.688991 2.879949 4.141098 1.105408 6.048323 5.188448 6.814411 6.416454 3.097546 3.086356 2.634807 4.800602 4.949310 1.791049 0.000000 7.545826 2.572355 2.190292 3.531811 4.736945 5.012242 2.742280 4.231394 1.102054 6.406113 5.163140 7.062911 6.501337 2.546737 3.807025 3.825423 4.938566 5.660053 1.796879 1.780050 0.000000 4.582357 5.828263 5.011845 4.192422 2.756916 2.175616 4.728733 3.440405 6.475562 1.095980 3.923527 2.167135 3.412457 5.133060 4.874785 4.405830 3.103457 2.503104 6.950361 6.683496 7.140146 0.000000 2.678477 2.478671 4.211830 4.899360 4.737587 3.458338 2.687427 2.177637 5.115696 3.921677 1.094152 3.456745 2.182448 4.578263 5.968198 4.926856 5.214235 5.539420 6.141958 5.228076 5.024972 5.017624 0.000000 2.639783 6.149004 6.324518 5.953984 4.748042 3.464599 5.432589 3.930432 7.742996 2.193493 3.441249 1.093951 2.173094 6.502370 6.869183 6.015490 5.134565 4.809030 8.472023 7.878316 8.156602 2.521290 4.348776 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5504392 0.5411559 0.4087001</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5050 NPrTT= 25957 LenC2= 4759 LenP2D= 16698.</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= 152 RedAO= T EigKep= 5.23D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</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">-599.848180236612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.876865637326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028685400714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.031215761377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154350124051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.040365632790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009149871413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.085420970949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045055338159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.087717367052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002296396103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088025940585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308573532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088051805424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025864839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088054334709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002529285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088164797965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110463256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088165039863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000241898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088164995164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000044700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088165100453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088165110395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088165110609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088165110676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.088165110674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-600.088165111</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">5.977920014853e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.939268473313e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.728148766170e+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=69491452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89734 IEndB=       89734 NGot=   939524096 MDV=   871823357</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823357 LenY=   871799812</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=  11628 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">-4.04696378e-01 1.70285753e+00 9.32667532e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">9 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048078461 -0.032789708 -0.002354331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005511386 -0.076816400 -0.003614415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005307349 0.002056531 0.000666439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003272783 0.006084659 0.001001846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005606425 0.012169453 -0.000119893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001065807 0.011638982 0.000352012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006392287 0.067138182 0.006308716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005114358 -0.003749196 -0.001304258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005389393 -0.009953157 0.004287094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001528586 0.003755373 0.000091834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950147 -0.005458048 -0.000264254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005176255 0.003571741 0.000277665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034050325 0.018534659 0.001571630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001629749 0.000696737 -0.005319862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200367 -0.000487632 0.001214373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206455 -0.001874187 0.000276648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002203154 -0.000944259 -0.000518679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001829845 -0.001684136 0.001153785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004824941 0.004758147 0.001786458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001886232 0.001057146 -0.005943042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187123 -0.001332728 0.000989451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000468084 0.004051880 -0.000239153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000988770 0.000879732 0.000026259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003591882 -0.001303769 -0.000326326</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076816400</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015043770</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">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">-600.098069198262</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098144877939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075679677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098112896022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000031981916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098155778996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042882973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098157264232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001485236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323026500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165762268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323272308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000245808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323156141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000116168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323332228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323339366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323340345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323340375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098323340381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-600.098323340</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.971266825449e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.918904790112e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.630494570687e+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=69491452.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89734 IEndB=       89734 NGot=   939524096 MDV=   871823357</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823357 LenY=   871799812</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=  11628 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">
                  <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="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                     <array dataType="xsd:double" dictRef="g:kineticener" size="152">37.167915 29.116960 15.957127 15.955032 15.954370 15.954403 15.952684 15.954402 15.952992 15.957167 15.956607 15.957629 15.956792 3.669818 2.614751 1.538478 1.450737 1.654513 1.602136 1.659711 1.481653 1.610303 1.529916 1.453578 1.886098 1.540994 1.392621 1.373506 1.536171 1.319287 1.175747 1.768797 1.667797 1.487124 1.883448 1.514863 1.524166 1.558186 1.262668 2.298309 1.693425 1.527269 1.396891 1.426940 1.339355 1.612626 2.317381 1.730737 1.573322 1.794965 2.562208 1.282371 1.292635 1.385037 1.342597 1.300333 1.189797 1.320044 1.313510 1.142561 1.382579 1.402902 1.493320 1.075260 1.139588 1.133645 1.245535 1.528697 1.333625 1.704150 1.459316 1.345691 1.310750 1.776886 1.315390 1.603172 1.466733 1.494299 2.010536 1.642188 1.604900 1.742492 1.843387 1.707670 1.787447 1.782287 1.690058 1.847403 1.712978 1.895413 2.066828 2.221055 1.866620 1.879994 2.556752 1.893015 2.604433 2.067950 2.008572 2.122494 1.979262 2.471620 2.390712 3.092360 2.407483 2.291370 2.129156 2.348627 2.370179 2.350326 2.251461 2.426830 2.746809 2.951299 3.343377 2.953101 3.086133 3.016066 2.988727 2.975721 2.974210 3.032086 2.963504 2.646781 2.744574 2.688804 2.895642 2.830145 3.045319 2.746078 2.630454 2.932583 2.681809 2.795829 2.880778 2.902230 2.799698 5.177397 6.418704 57.409940 57.412812 57.409236 57.408520 57.411945 57.400889 57.396393 57.384096 57.387468 57.391815 57.385110 105.843632 135.434931</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.971266825449D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT780S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T14:29:13.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F O C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.168330 -0.179052 -0.142615 -0.436132 -0.581569 0.419065 0.059108 0.120236 -0.745540 -0.373204 -0.539501 -0.399908 0.342086 0.236175 0.213569 0.217410 0.227867 0.229904 0.219947 0.219247 0.252986 0.245607 0.302614 0.260030</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
                               size="152">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="152">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">1.13099 0.86132 1.02599 0.91681 1.20139 1.31944 1.39510 0.39329 0.44955 0.50822 1.13254 0.85914 0.97659 0.86662 1.34663 1.06112 0.95631 0.44920 0.21459 0.35241 1.17431 0.81406 0.72413 0.57041 0.86466 0.86890 0.89732 0.04772 0.03879 0.13569 1.17429 0.81423 0.72202 0.63827 0.88896 0.86528 0.90379 0.13859 0.10928 0.17765 1.17424 0.81417 0.72098 0.66853 0.86555 0.89964 0.91757 0.10973 0.18739 0.21430 1.17440 0.81382 0.75643 0.42449 0.91917 0.90984 0.74648 -0.11655 -0.23100 0.19623 1.17465 0.81365 0.78988 0.39855 0.93337 0.86273 0.65694 0.06859 0.05920 0.18227 1.17435 0.81377 0.74873 0.50918 0.90394 0.91580 0.78840 -0.04017 -0.18192 0.23871 1.17423 0.81433 0.72394 0.70605 0.86854 0.92396 0.91884 0.16674 0.20110 0.22490 1.17437 0.81403 0.75140 0.55289 0.91178 0.94115 0.76562 0.01992 0.19996 0.24637 1.17433 0.81401 0.75034 0.57687 0.90428 0.97148 0.75636 0.12070 0.21393 0.22380 1.17437 0.81411 0.75326 0.55244 0.95299 0.90461 0.76438 0.15545 0.05674 0.24459 1.17452 0.81396 0.77885 0.32930 0.77932 0.87339 0.83796 -0.01851 -0.09826 0.19685 0.50768 0.26219 0.51365 0.27352 0.51167 0.26967 0.50886 0.26515 0.51292 0.25397 0.51103 0.27795 0.50923 0.27406 0.50741 0.24140 0.51493 0.24248 0.50286 0.19079 0.50935 0.23105</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">F O C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.202117 -0.215142 -0.135986 -0.432360 -0.572096 0.406681 0.060182 0.129200 -0.722634 -0.377488 -0.506106 -0.372939 0.332622 0.230129 0.212831 0.218666 0.225994 0.233107 0.211018 0.216709 0.251195 0.242590 0.306342 0.259602</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">-5.33208536e-01 1.88094686e+00 1.34118484e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.3553 4.7809 0.3409</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9810</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.2568 -77.8904 -76.0960</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5717 -0.6044 -0.0061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.4909 -1.1426 0.6517 0.5717 -0.6044 -0.0061</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.5534 18.6099 2.0661 22.1579 26.8511 3.3422 3.7812 -5.8714 1.3883 -0.7253</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2369.4414 -873.0727 -116.4700 67.0306 -22.4149 -32.4188 -4.7857 -15.3692 0.4307 -543.1913 -412.3672 -168.6020 -1.2199 -7.6168 -9.1802</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-600.0983233</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.335E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.342E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3649783,-0.8495314,0.4845531,0.4250372,-0.4493446,-0.0045488</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H11F1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5332085 1.8809469 0.1341185</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="3.69035808"
                        y3="-1.28409078"
                        z3="-0.07784961">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000096723 -0.000070089 -0.000007175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000023724 0.000240247 -0.000014043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000047852 -0.000109752 0.000203126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000023402 0.000123940 0.000058586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006952 -0.000008537 -0.000056887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016326 -0.000076711 0.000027295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000096982 -0.000354782 -0.000035812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000069752 0.000126951 -0.000017286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000114308 0.000122399 0.000048658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000047164 0.000213594 -0.000012326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000066030 -0.000134966 0.000011769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000135923 -0.000021534 -0.000005098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000012589 -0.000001371 -0.000009000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024214 0.000034503 -0.000149919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011265 0.000006896 -0.000019156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000032113 -0.000028986 -0.000025765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007016 0.000045182 0.000005765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017150 0.000031386 0.000013911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000048838 -0.000003936 0.000039099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014298 -0.000090833 -0.000030788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000085784 -0.000093050 0.000010627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000032158 0.000029726 -0.000022341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000028184 0.000028154 0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000014482 -0.000008433 -0.000013381</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.31039819"
                        y3="-2.21471207"
                        z3="0.00980215"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.46063229"
                        y3="-0.06354762"
                        z3="0.25940901"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.24440703"
                        y3="1.30987241"
                        z3="-0.42449928"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.00132111"
                        y3="2.02523668"
                        z3="0.14505681"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23937848"
                        y3="1.1465868"
                        z3="0.07932385"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.21961459"
                        y3="-0.95468442"
                        z3="0.08986529"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.12070227"
                        y3="-0.27538473"
                        z3="0.05261536"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.7464394"
                        y3="-0.77331616"
                        z3="-0.20644921"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53454742"
                        y3="1.72064099"
                        z3="0.04876831"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.279784"
                        y3="-1.09495922"
                        z3="-0.00348481"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.69330029"
                        y3="0.9186921"
                        z3="-0.00098051"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.53339836"
                        y3="-0.48071342"
                        z3="-0.02665864"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.53716292"
                        y3="0.12420656"
                        z3="1.35647899"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.14401496"
                        y3="1.93573996"
                        z3="-0.27490839"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.12864744"
                        y3="1.1610246"
                        z3="-1.51665963"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.19904354"
                        y3="2.29730997"
                        z3="1.2040728"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.81713594"
                        y3="2.97558093"
                        z3="-0.38965659"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.63607316"
                        y3="-0.17542754"
                        z3="0.06129127"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.73997378"
                        y3="-0.91266554"
                        z3="-1.30301938"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.83243931"
                        y3="-1.77102805"
                        z3="0.25365719"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6397346"
                        y3="2.81150185"
                        z3="0.06022465"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.1678213"
                        y3="-2.18314591"
                        z3="-0.02544289"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.69607686"
                        y3="1.35518361"
                        z3="-0.02635474"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.11550319999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242835</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-2018</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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H11FO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.69036"
                        y3="-1.28409"
                        z3="-0.07785"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.3104"
                        y3="-2.21471"
                        z3="0.0098"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.46063"
                        y3="-0.06355"
                        z3="0.25941"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.24441"
                        y3="1.30987"
                        z3="-0.4245"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.00132"
                        y3="2.02524"
                        z3="0.14506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.23938"
                        y3="1.14659"
                        z3="0.07932"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.21962"
                        y3="-0.95468"
                        z3="0.08987"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1207"
                        y3="-0.27539"
                        z3="0.05262"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.74644"
                        y3="-0.77332"
                        z3="-0.20645"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.53455"
                        y3="1.72064"
                        z3="0.04877"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.27978"
                        y3="-1.09496"
                        z3="-0.00349"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6933"
                        y3="0.91869"
                        z3="-0.00098"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5334"
                        y3="-0.48071"
                        z3="-0.02666"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.53716"
                        y3="0.12421"
                        z3="1.35648"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.14402"
                        y3="1.93574"
                        z3="-0.27491"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.12865"
                        y3="1.16102"
                        z3="-1.51666"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.19904"
                        y3="2.29731"
                        z3="1.20407"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.81714"
                        y3="2.97558"
                        z3="-0.38966"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.63607"
                        y3="-0.17543"
                        z3="0.06129"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.73997"
                        y3="-0.91267"
                        z3="-1.30302"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.83244"
                        y3="-1.77103"
                        z3="0.25366"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.63974"
                        y3="2.8115"
                        z3="0.06023"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.16782"
                        y3="-2.18315"
                        z3="-0.02544"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.69608"
                        y3="1.35518"
                        z3="-0.02636"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C11H11FO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.11550319999998</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/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/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-18254.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=000242835-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">000242835</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">19 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000391 0.000088 0.023524 0.005248</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.409291e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">758.6303514150</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">356</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="3.690358"
                                 y3="-1.284091"
                                 z3="-0.07785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.310398"
                                 y3="-2.214712"
                                 z3="0.009802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.460632"
                                 y3="-0.063548"
                                 z3="0.259409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.244407"
                                 y3="1.309872"
                                 z3="-0.424499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.001321"
                                 y3="2.025237"
                                 z3="0.145057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.239378"
                                 y3="1.146587"
                                 z3="0.079324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.219615"
                                 y3="-0.954684"
                                 z3="0.089865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.120702"
                                 y3="-0.275385"
                                 z3="0.052615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.746439"
                                 y3="-0.773316"
                                 z3="-0.206449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.534547"
                                 y3="1.720641"
                                 z3="0.048768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.279784"
                                 y3="-1.094959"
                                 z3="-0.003485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6933"
                                 y3="0.918692"
                                 z3="-0.000981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.533398"
                                 y3="-0.480713"
                                 z3="-0.026659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.537163"
                                 y3="0.124207"
                                 z3="1.356479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.144015"
                                 y3="1.93574"
                                 z3="-0.274908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.128647"
                                 y3="1.161025"
                                 z3="-1.51666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.199044"
                                 y3="2.29731"
                                 z3="1.204073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.817136"
                                 y3="2.975581"
                                 z3="-0.389657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.636073"
                                 y3="-0.175428"
                                 z3="0.061291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.739974"
                                 y3="-0.912666"
                                 z3="-1.303019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.832439"
                                 y3="-1.771028"
                                 z3="0.253657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.639735"
                                 y3="2.811502"
                                 z3="0.060225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.167821"
                                 y3="-2.183146"
                                 z3="-0.025443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.696077"
                                 y3="1.355184"
                                 z3="-0.026355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11FO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.11550319999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 5.087367 0.000000 6.279980 2.452111 0.000000 6.486158 3.672013 1.549441 0.000000 5.745711 4.253350 2.550625 1.543180 0.000000 4.223998 3.702022 2.964272 2.539624 1.521736 0.000000 4.923868 1.265829 1.537203 2.538303 2.988416 2.558146 0.000000 3.711732 2.410574 2.598254 2.886939 2.561317 1.427166 1.503092 0.000000 7.455426 2.838782 1.540810 2.577464 3.935877 4.433332 2.550595 3.907663 0.000000 3.700266 4.856154 4.380543 3.830562 2.555910 1.417016 3.839852 2.446036 5.845834 0.000000 2.419125 2.821891 3.888912 4.287235 3.867962 2.472616 2.505072 1.420676 5.040592 2.827585 0.000000 2.419150 5.084086 5.253153 4.971251 3.859533 2.465790 4.339204 2.836715 6.661482 1.410073 2.460249 0.000000 1.409466 4.216972 5.019581 5.117801 4.336301 2.814581 3.784618 2.422715 6.289220 2.418543 1.396203 1.408745 0.000000 6.543900 2.964630 1.115648 2.159488 2.727686 3.222664 2.122322 2.987303 2.170401 4.564815 4.231424 5.461836 5.290519 0.000000 7.557433 4.546368 2.179371 1.106066 2.185296 3.492219 3.491551 3.956605 2.776074 4.694675 5.369246 5.931582 6.175264 2.512239 0.000000 6.473761 3.794103 2.182708 1.108319 2.186099 2.855681 2.807755 3.096041 2.841756 4.022776 4.358505 5.060354 5.162371 3.081689 1.781321 0.000000 6.194837 4.668728 2.838599 2.172571 1.111140 2.158305 3.437637 3.112289 4.231730 3.023210 4.371530 4.301521 4.812820 2.556593 2.470026 3.091552 0.000000 6.209632 5.228959 3.515490 2.193833 1.105892 2.163651 3.979813 3.412320 4.761156 2.701389 4.595160 4.087178 4.827402 3.760029 2.551235 2.506553 1.773663 0.000000 8.401068 3.901467 2.187307 2.856952 4.249867 5.051541 3.504318 4.757833 1.104809 6.455369 5.987245 7.410849 7.176507 2.484495 2.606971 3.250111 4.385607 4.971568 0.000000 7.539816 3.053140 2.190639 2.819254 4.269475 4.688991 2.879948 4.141098 1.105408 6.048323 5.188448 6.814410 6.416453 3.097546 3.086356 2.634808 4.800602 4.949311 1.791049 0.000000 7.545825 2.572355 2.190291 3.531811 4.736945 5.012241 2.742279 4.231393 1.102054 6.406112 5.163140 7.062910 6.501336 2.546738 3.807025 3.825423 4.938566 5.660053 1.796878 1.780049 0.000000 4.582358 5.828263 5.011846 4.192423 2.756916 2.175616 4.728733 3.440406 6.475562 1.095981 3.923527 2.167135 3.412457 5.133060 4.874786 4.405831 3.103457 2.503104 6.950361 6.683497 7.140146 0.000000 2.678477 2.478671 4.211829 4.899359 4.737587 3.458338 2.687427 2.177637 5.115695 3.921677 1.094152 3.456745 2.182448 4.578263 5.968198 4.926856 5.214235 5.539420 6.141957 5.228075 5.024971 5.017624 0.000000 2.639784 6.149005 6.324518 5.953984 4.748042 3.464599 5.432589 3.930432 7.742996 2.193494 3.441249 1.093952 2.173095 6.502370 6.869184 6.015490 5.134566 4.809030 8.472023 7.878316 8.156602 2.521289 4.348777 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H11FO</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="-3.771469"
                                 y3="-1.235277"
                                 z3="0.100507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.217538"
                                 y3="-2.219517"
                                 z3="-0.049069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.388301"
                                 y3="-0.07948"
                                 z3="-0.29888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.194757"
                                 y3="1.29204"
                                 z3="0.395554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.95324"
                                 y3="2.024275"
                                 z3="-0.155692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.296156"
                                 y3="1.158747"
                                 z3="-0.081176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.139615"
                                 y3="-0.958118"
                                 z3="-0.120632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.192709"
                                 y3="-0.264564"
                                 z3="-0.064238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.671432"
                                 y3="-0.805954"
                                 z3="0.148227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.584561"
                                 y3="1.746615"
                                 z3="-0.032609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.359961"
                                 y3="-1.071847"
                                 z3="0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.751363"
                                 y3="0.956991"
                                 z3="0.025454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.60646"
                                 y3="-0.444196"
                                 z3="0.041031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.454566"
                                 y3="0.114068"
                                 z3="-1.395611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.099405"
                                 y3="1.909011"
                                 z3="0.239536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.089637"
                                 y3="1.137852"
                                 z3="1.488049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.142029"
                                 y3="2.30059"
                                 z3="-1.21524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.785443"
                                 y3="2.973307"
                                 z3="0.38669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.564477"
                                 y3="-0.216138"
                                 z3="-0.125983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.675747"
                                 y3="-0.951857"
                                 z3="1.243955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.741376"
                                 y3="-1.801737"
                                 z3="-0.318726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.677963"
                                 y3="2.838602"
                                 z3="-0.036411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.259638"
                                 y3="-2.161296"
                                 z3="0.014317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.748971"
                                 y3="1.404168"
                                 z3="0.064726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C11H11FO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">167.11550319999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5504392 0.5411560 0.4087001</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= 5050 NPrTT= 25957 LenC2= 4759 LenP2D= 16698.</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= 152 RedAO= T EigKep= 5.23D-04 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24.</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">-599.867596943971</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-599.864862967654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002733976317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.020611467374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155748499719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.026201058658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005589591284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.094125016840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067923958182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.097712632386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003587615546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098127574049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000414941662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098180945880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053371831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098185184736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004238856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098338910159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153725423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339092992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000182833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339106766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339190828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339215035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339215426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339215447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339215460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-600.098339215465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-600.098339215</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">5.971266075268e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.918904723640e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.630494254829e+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=69491704.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89986 IEndB=       89986 NGot=   939524096 MDV=   871823105</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823105 LenY=   871799560</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=  11628 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523700 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=69408896.</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= 11628 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.58D-15 1.33D-09 XBig12= 2.87D+02 1.07D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.58D-15 1.33D-09 XBig12= 9.67D+01 2.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.58D-15 1.33D-09 XBig12= 4.95D-01 5.99D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.58D-15 1.33D-09 XBig12= 2.66D-04 1.65D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.58D-15 1.33D-09 XBig12= 3.30D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.58D-15 1.33D-09 XBig12= 3.46D-12 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.58D-15 1.33D-09 XBig12= 1.09D-15 2.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 342 with 75 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 116.92 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">157.048 -5.470 128.420 -1.978 -1.209 65.306</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">271.685 -15.472 280.613 -7.710 -5.692 107.732</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT981.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T14:33:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-24.27696 -18.75743 -9.99835 -9.99123 -9.93846 -9.93355 -9.93297 -9.92869 -9.92518 -9.92031 -9.91889 -9.91192 -9.88636 -1.10531 -0.95235 -0.80931 -0.75881 -0.71064 -0.70492 -0.66282 -0.61752 -0.57976 -0.55979 -0.54607 -0.49975 -0.46720 -0.45652 -0.44378 -0.42099 -0.40264 -0.40079 -0.39811 -0.39054 -0.38473 -0.36406 -0.35574 -0.34966 -0.34110 -0.33062 -0.31485 -0.31146 -0.30709 -0.29862 -0.29170 -0.24799 -0.22977 -0.20528</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">-0.10299 -0.05245 -0.01561 0.04470 0.07432 0.08026 0.09603 0.10411 0.11221 0.12147 0.13098 0.14374 0.14723 0.14965 0.16243 0.16515 0.17123 0.17914 0.18867 0.19540 0.20717 0.21635 0.22614 0.24313 0.24628 0.26280 0.27395 0.28158 0.28556 0.29314 0.30311 0.31875 0.32010 0.32436 0.33599 0.34812 0.35449 0.35849 0.36368 0.37187 0.38212 0.39999 0.40260 0.41102 0.42846 0.43944 0.44668 0.45357 0.47384 0.47466 0.50473 0.51171 0.52828 0.53979 0.57800 0.59668 0.60959 0.62343 0.65738 0.70324 0.71571 0.74049 0.77519 0.80036 0.81624 0.85305 0.86489 0.89605 0.90265 0.92224 0.95368 0.96054 0.97360 0.97524 1.01381 1.02201 1.07098 1.08983 1.10563 1.10881 1.13360 1.14072 1.15935 1.17530 1.20205 1.23766 1.31301 1.38559 1.41608 1.43160 1.68033 1.92798 22.27663 22.46815 22.54132 22.56679 22.58628 22.62445 22.65320 22.66857 22.68159 22.69161 22.76860 41.54861 52.98721</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">F O C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.202116 -0.215141 -0.136086 -0.432309 -0.572158 0.406731 0.060210 0.129173 -0.722604 -0.377478 -0.506134 -0.372937 0.332629 0.230155 0.212831 0.218662 0.226006 0.233111 0.211014 0.216709 0.251193 0.242590 0.306349 0.259600</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">F O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.202116 -0.215141 0.094068 -0.000815 -0.113041 0.406731 0.060210 0.129173 -0.043689 -0.134888 -0.199785 -0.113337 0.332629</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">5.52147994e-01 1.87584252e+00 -1.28973205e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57048295e+02 -5.46997249e+00 1.28419692e+02 -1.97844369e+00 -1.20917209e+00 6.53056984e+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">-5.2496 -0.0005 -0.0003 0.0007 3.0343 15.6423 48.1410 105.0462 146.9838</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">47.9319 105.0415 146.9818 177.2070 194.5879 220.0078 288.6244 304.3600 357.8744 365.8928 387.8331 428.2038 441.4638 481.6843 536.7031 541.3608 612.9177 671.1839 696.5583 716.5608 759.5050 815.0712 835.5381 873.5755 912.5380 922.1790 943.0405 960.2793 993.6747 1031.0032 1066.5543 1083.4407 1120.0199 1134.3145 1146.6574 1177.9074 1201.8998 1217.8562 1233.3655 1255.4779 1275.7712 1309.0260 1324.6307 1357.0359 1388.1141 1390.8269 1413.0794 1453.2572 1465.8539 1470.6169 1479.0113 1482.4964 1576.5864 1591.8533 1619.0613 2920.4328 2955.5878 2986.1225 2990.4149 3033.2902 3049.1993 3081.5131 3106.6030 3134.8209 3169.6332 3174.7834</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.7300 3.8807 3.7135 1.1743 3.5820 2.8746 3.5298 3.2123 3.4327 5.4176 6.2430 5.1414 3.0016 5.0136 4.1165 3.4766 3.6099 5.0898 3.9975 4.4270 3.1043 1.8448 1.6973 3.4834 1.8299 1.4423 1.3113 1.3492 3.0438 1.7853 2.1957 2.0064 1.4552 1.5207 2.2041 1.6319 2.4426 1.3884 3.2884 1.3699 1.3515 1.7547 1.5797 1.6576 1.2341 6.4803 4.1706 1.1575 1.0568 1.0881 1.1261 2.2401 8.8865 8.8280 7.5804 1.0799 1.0665 1.0588 1.0389 1.0929 1.1029 1.0999 1.0990 1.0899 1.0924 1.0958</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0064 0.0252 0.0473 0.0217 0.0799 0.0820 0.1732 0.1753 0.2590 0.4273 0.5533 0.5554 0.3447 0.6854 0.6986 0.6003 0.7990 1.3509 1.1428 1.3392 1.0550 0.7221 0.6981 1.5662 0.8978 0.7227 0.6871 0.7330 1.7708 1.1181 1.4716 1.3876 1.0756 1.1528 1.7075 1.3340 2.0790 1.2132 2.9472 1.2722 1.2960 1.7716 1.6331 1.7985 1.4010 7.3857 4.9066 1.4403 1.3380 1.3865 1.4514 2.9007 13.0141 13.1801 11.7076 5.4264 5.4892 5.5625 5.4737 5.9245 6.0419 6.1535 6.2489 6.3103 6.4663 6.5074</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.4198 0.1329 0.4028 0.0116 0.3789 0.1310 4.4896 1.3496 3.5894 6.0101 7.6963 1.5681 4.1179 1.1946 11.2273 2.3510 1.6861 1.2101 10.1083 15.9295 7.4575 22.6482 23.2232 39.0012 4.3327 25.5497 3.1621 3.0625 3.2146 4.0259 0.8532 1.1124 4.0876 0.7150 29.3764 0.9807 6.1015 2.9318 140.7573 32.4117 7.2372 8.4436 5.7075 14.3728 23.9280 5.2976 66.3677 25.1981 9.7720 12.3267 0.4979 90.8887 127.8594 30.0044 6.7513 15.2296 19.4347 19.3239 50.4136 33.0984 34.0694 39.2279 14.7748 11.3114 5.9808 5.4260</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">9 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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               <property>
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                        x3="3.690358"
                        y3="-1.284091"
                        z3="-0.07785">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000018692 0.000246155 -0.000013594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000107809 -0.000100174 0.000213497</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000080019 0.000178993 0.000035479</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000103700 0.000132619 0.000033607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000047078 0.000213881 -0.000013390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000071489 -0.000131181 0.000013766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000130737 -0.000036879 -0.000005933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000007112 -0.000021550 -0.000008009</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000015757 -0.000006945 -0.000014575</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.310398"
                        y3="-2.214712"
                        z3="0.009802"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.460632"
                        y3="-0.063548"
                        z3="0.259409"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.244407"
                        y3="1.309872"
                        z3="-0.424499"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.001321"
                        y3="2.025237"
                        z3="0.145057"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.239378"
                        y3="1.146587"
                        z3="0.079324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.219615"
                        y3="-0.954684"
                        z3="0.089865"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.120702"
                        y3="-0.275385"
                        z3="0.052615"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.746439"
                        y3="-0.773316"
                        z3="-0.206449"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.534547"
                        y3="1.720641"
                        z3="0.048768"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.279784"
                        y3="-1.094959"
                        z3="-0.003485"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6933"
                        y3="0.918692"
                        z3="-0.000981"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.533398"
                        y3="-0.480713"
                        z3="-0.026659"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.537163"
                        y3="0.124207"
                        z3="1.356479"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.144015"
                        y3="1.93574"
                        z3="-0.274908"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.128647"
                        y3="1.161025"
                        z3="-1.51666"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.199044"
                        y3="2.29731"
                        z3="1.204073"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.817136"
                        y3="2.975581"
                        z3="-0.389657"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.636073"
                        y3="-0.175428"
                        z3="0.061291"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.739974"
                        y3="-0.912666"
                        z3="-1.303019"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.832439"
                        y3="-1.771028"
                        z3="0.253657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.639735"
                        y3="2.811502"
                        z3="0.060225"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.167821"
                        y3="-2.183146"
                        z3="-0.025443"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.696077"
                        y3="1.355184"
                        z3="-0.026355"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">167.11550319999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H11FO/c1-7-2-3-8-4-5-9(12)6-10(8)11(7)13/h4-7H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,4,5,10,12,11,3,6,13,8,7,1,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1/rA:24FO1CCCC3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;s3;s4;s5;s2s3;s6s7;s3;s6;s8;s10;s1s11s12;s3;s4;s4;s5;s5;s9;s9;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
