<?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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014053</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.3133"
                        y3="-1.4954"
                        z3="-1.1827"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="6.0837"
                        y3="-0.3969"
                        z3="1.4796"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.2374"
                        y3="-0.4858"
                        z3="0.1584"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.2014"
                        y3="1.5376"
                        z3="-0.2474"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.8465"
                        y3="0.5793"
                        z3="-0.1638"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.6328"
                        y3="-0.3373"
                        z3="0.0306"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.2204"
                        y3="-0.1057"
                        z3="-0.0545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.6737"
                        y3="0.4557"
                        z3="-0.0519"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.3934"
                        y3="0.8621"
                        z3="-0.2840"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8862"
                        y3="-0.4560"
                        z3="0.0943"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.7864"
                        y3="0.2446"
                        z3="-0.1524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1637"
                        y3="0.3337"
                        z3="-0.0291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.5174"
                        y3="0.1505"
                        z3="0.0878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.5967"
                        y3="-0.8864"
                        z3="0.3152"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.7672"
                        y3="1.0647"
                        z3="-1.1457"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8032"
                        y3="1.3850"
                        z3="0.5805"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6152"
                        y3="-1.1195"
                        z3="-0.7358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.7023"
                        y3="-0.8355"
                        z3="1.0049"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.2942"
                        y3="-0.5379"
                        z3="0.9490"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.7196"
                        y3="0.9826"
                        z3="-1.0135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6883"
                        y3="1.2245"
                        z3="0.7309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3072"
                        y3="1.3008"
                        z3="-1.2865"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.3074"
                        y3="1.6974"
                        z3="0.4230"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.8793"
                        y3="-1.2218"
                        z3="-0.6888"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.8709"
                        y3="-0.9427"
                        z3="1.0756"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.9525"
                        y3="-0.5631"
                        z3="-0.8700"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.5460"
                        y3="1.0105"
                        z3="-0.3382"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.6445"
                        y3="0.6065"
                        z3="-0.9004"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.5821"
                        y3="0.9273"
                        z3="0.8579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.5908"
                        y3="-0.4331"
                        z3="0.2678"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.5336"
                        y3="-1.6798"
                        z3="-0.4369"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.4722"
                        y3="-1.3643"
                        z3="1.2926"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.01179999999988</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/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,8,5,10,9,11,7,12,2,1,4,3/CRV:10.3,13.1/rA:32ClClOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s2s9;s3s4s10;s3;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/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-22976.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=000014053.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000014053</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 34.9688527 15.9949146 15.9949146 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 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="32">3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="31">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 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">7 11 12 13 12 6 7 15 16 8 17 18 9 19 10 20 21 11 22 23 12 24 25 26 27 14 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7924 1.7786 1.3637 1.4312 1.2241 1.5333 1.5391 1.0982 1.0977 1.5306 1.0952 1.0965 1.5379 1.0951 1.524 1.0975 1.0973 1.5294 1.0977 1.0977 1.5069 1.0953 1.0955 1.0931 1.0946 1.5139 1.0957 1.0957 1.0936 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 6 6 6 7 7 15 5 5 5 8 8 17 1 1 1 5 5 9 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 2 2 2 9 9 26 3 3 4 3 3 3 14 14 28 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">13 7 15 16 15 16 16 8 17 18 17 18 18 5 9 19 9 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 4 10 10 14 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">115.4821 115.5654 108.6887 108.7582 108.946 108.2841 106.1989 111.0465 110.5448 109.5177 108.578 109.7191 107.3558 110.282 110.7593 105.5033 112.9657 107.5109 109.4936 111.3463 109.371 109.6281 109.7542 109.8833 106.7469 115.3262 109.141 108.8437 108.1482 108.8548 106.1378 110.6774 110.16 109.913 108.251 108.543 109.252 112.1374 108.0871 106.9856 112.3486 109.5695 107.4658 126.2496 109.9561 123.7867 109.0083 109.4665 109.4708 109.7439 109.7491 109.3879 110.9566 110.6105 110.6052 108.8405 108.8398 106.8742</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">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 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">13 13 12 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 3 3 3 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">4 10 14 28 29 8 17 18 8 17 18 8 17 18 1 9 19 1 9 19 1 9 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 2 26 27 2 26 27 2 26 27 3 4 3 4 3 4 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">-0.0083 179.0159 -179.9974 59.9545 -59.9404 178.0886 -61.3296 56.7588 -59.1076 61.4742 179.5626 56.1 176.6818 -65.2298 54.427 178.9687 -60.118 -68.2404 56.3013 177.2146 176.6686 -58.7897 62.1237 178.1147 56.6441 -60.0781 56.377 -65.0935 178.1843 -60.6737 177.8557 61.1335 -57.2119 64.7275 -179.8477 178.5072 -59.5534 55.8714 58.7271 -179.3335 -63.9086 -178.357 -58.6771 61.7588 -57.1099 62.57 -176.9941 59.984 179.6639 -59.9002 -61.6477 60.3336 179.7105 175.8811 -62.1376 57.2393 60.9821 -177.0366 -57.6597 -177.5221 1.531 61.6576 -119.2892 -56.82 122.2331 -179.9987 -59.1019 59.1088 -60.122 60.7748 178.9855 60.1162 -178.9869 -60.7763</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 39686 LenC2= 6636 LenP2D= 20676.</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= 192 RedAO= T EigKep= 1.65D-03 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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 17 out of a maximum of 173</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="90">0.00030 0.00178 0.00229 0.00302 0.00352 0.00387 0.00437 0.00464 0.00613 0.02175 0.03241 0.03453 0.03581 0.03592 0.03669 0.03855 0.04491 0.04715 0.04770 0.04821 0.04837 0.04903 0.05134 0.05275 0.05449 0.05607 0.05696 0.05790 0.05810 0.08224 0.08306 0.08628 0.08740 0.09500 0.10209 0.11320 0.12139 0.12172 0.12415 0.12605 0.13195 0.13579 0.14888 0.15963 0.15997 0.16029 0.16293 0.16917 0.18159 0.21694 0.21850 0.21990 0.22318 0.22381 0.22543 0.22753 0.23101 0.24146 0.24646 0.25408 0.27045 0.28613 0.29140 0.29468 0.29807 0.30134 0.30925 0.31099 0.32675 0.33906 0.33919 0.33961 0.33993 0.34041 0.34080 0.34101 0.34129 0.34150 0.34164 0.34211 0.34234 0.34241 0.34304 0.34438 0.34501 0.34993 0.36300 0.40539 0.50159 0.90639</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.35077451D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00035519 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">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 R26 R27 R28 R29 R30 R31 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">3.64536 3.58803 2.64237 2.82831 2.36789 2.91588 2.89495 2.09362 2.10124 2.91724 2.09250 2.09771 2.89930 2.08470 2.91069 2.09234 2.09186 2.88609 2.09564 2.09435 2.87436 2.09137 2.09503 2.07784 2.07802 2.88200 2.08837 2.08852 2.08881 2.08520 2.08510 2.02645 2.00368 1.92166 1.90179 1.90758 1.86350 1.85941 1.95506 1.90349 1.90672 1.92102 1.91420 1.86090 1.89849 1.87864 1.79149 1.98653 1.95656 1.93960 1.95724 1.91618 1.92438 1.90799 1.90512 1.84976 2.00998 1.90250 1.88561 1.88585 1.90757 1.86741 1.96953 1.94386 1.93087 1.89101 1.88038 1.84262 1.92877 1.83830 1.82993 1.96031 1.95783 1.94046 2.14556 1.92839 2.20920 1.86335 1.89001 1.89057 1.96558 1.96587 1.88581 1.91664 1.93654 1.93592 1.89110 1.89129 1.89112 -0.01111 3.12294 -3.12275 1.03973 -1.00140 3.10078 -1.05149 0.97625 -1.02110 1.10981 3.13755 1.01227 -3.14000 -1.11226 1.12790 -3.06100 -0.84093 -1.04087 1.05342 -3.00969 -3.04563 -0.95133 1.26874 -3.13908 1.01941 -1.01227 1.02324 -1.10145 -3.13314 -1.01884 3.13965 1.10796 -1.10771 1.01452 3.03788 3.07002 -1.09094 0.93242 0.84118 2.96340 -1.29642 3.09606 -1.05574 0.98791 -1.05775 1.07364 3.11729 0.95829 3.08967 -1.14986 -1.13450 0.91275 3.11345 3.01748 -1.21845 0.98225 0.99129 3.03854 -1.04394 3.02105 -0.12843 0.86022 -2.28926 -1.12543 2.00827 3.14033 -1.05265 1.05028 -1.07076 1.01944 3.12237 1.06739 -3.12558 -1.02266</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">-0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="163">0.00003 -0.00006 0.00003 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00006 -0.00003 0.00001 -0.00003 -0.00006 0.00000 0.00003 0.00004 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00012 -0.00015 0.00056 0.00057 0.00061 0.00014 0.00017 0.00014 0.00011 0.00014 0.00011 0.00013 0.00016 0.00014 0.00006 0.00004 0.00008 0.00007 0.00005 0.00009 0.00007 0.00005 0.00009 -0.00009 -0.00010 -0.00010 -0.00011 -0.00012 -0.00012 -0.00009 -0.00010 -0.00010 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00004 -0.00004 -0.00005 0.00000 -0.00054 -0.00045 -0.00051 -0.00054 -0.00045 -0.00051 -0.00056 -0.00047 -0.00053 0.00006 0.00006 0.00002 0.00007 0.00007 0.00002 0.00001 0.00002 -0.00003 -0.00076 -0.00080 -0.00088 -0.00091 -0.00080 -0.00084 0.00008 0.00007 0.00009 0.00005 0.00004 0.00006 0.00003 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">-0.00005 -0.00003 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00005 0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00035 0.00038 0.00035 0.00016 0.00016 0.00017 0.00012 0.00011 0.00012 0.00012 0.00011 0.00013 -0.00004 0.00000 -0.00006 0.00000 0.00004 -0.00002 -0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00002 0.00002 -0.00009 -0.00009 -0.00013 -0.00009 -0.00009 -0.00013 -0.00003 -0.00003 -0.00007 -0.00015 -0.00017 -0.00021 -0.00018 -0.00020 -0.00024 -0.00019 -0.00021 -0.00025 -0.00018 -0.00014 -0.00015 -0.00017 -0.00012 -0.00013 -0.00014 -0.00010 -0.00011 0.00026 0.00027 0.00029 0.00030 0.00032 0.00033 0.00003 0.00004 0.00001 0.00004 0.00005 0.00002 0.00002 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">-0.00002 -0.00009 0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00004 0.00000 0.00000 0.00000 -0.00009 0.00003 0.00004 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00004 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00012 -0.00015 0.00091 0.00095 0.00096 0.00030 0.00032 0.00031 0.00022 0.00024 0.00024 0.00026 0.00028 0.00027 0.00002 0.00004 0.00002 0.00007 0.00009 0.00007 0.00006 0.00009 0.00007 -0.00012 -0.00011 -0.00007 -0.00013 -0.00012 -0.00008 -0.00013 -0.00011 -0.00008 -0.00011 -0.00013 -0.00011 -0.00009 -0.00010 -0.00009 -0.00007 -0.00008 -0.00007 -0.00069 -0.00063 -0.00072 -0.00072 -0.00066 -0.00075 -0.00075 -0.00068 -0.00078 -0.00013 -0.00007 -0.00013 -0.00010 -0.00005 -0.00011 -0.00013 -0.00008 -0.00014 -0.00050 -0.00053 -0.00059 -0.00062 -0.00048 -0.00051 0.00011 0.00010 0.00011 0.00009 0.00008 0.00009 0.00005 0.00005 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">3.64533 3.58794 2.64243 2.82830 2.36791 2.91586 2.89496 2.09361 2.10124 2.91722 2.09251 2.09771 2.89933 2.08469 2.91066 2.09235 2.09186 2.88614 2.09563 2.09434 2.87430 2.09138 2.09505 2.07784 2.07802 2.88199 2.08838 2.08851 2.08881 2.08519 2.08509 2.02642 2.00363 1.92167 1.90183 1.90754 1.86353 1.85941 1.95508 1.90348 1.90671 1.92102 1.91419 1.86090 1.89845 1.87869 1.79151 1.98653 1.95656 1.93959 1.95725 1.91616 1.92441 1.90800 1.90513 1.84973 2.00999 1.90248 1.88560 1.88585 1.90757 1.86744 1.96958 1.94390 1.93087 1.89101 1.88038 1.84252 1.92881 1.83834 1.82993 1.96029 1.95780 1.94045 2.14552 1.92839 2.20924 1.86335 1.89002 1.89061 1.96555 1.96590 1.88578 1.91665 1.93653 1.93592 1.89110 1.89129 1.89113 -0.01123 3.12279 -3.12184 1.04069 -1.00044 3.10108 -1.05117 0.97656 -1.02088 1.11006 3.13779 1.01253 -3.13973 -1.11199 1.12791 -3.06096 -0.84091 -1.04080 1.05351 -3.00962 -3.04556 -0.95125 1.26880 -3.13919 1.01930 -1.01235 1.02311 -1.10157 -3.13323 -1.01897 3.13953 1.10788 -1.10782 1.01439 3.03776 3.06994 -1.09104 0.93233 0.84111 2.96332 -1.29649 3.09537 -1.05636 0.98719 -1.05847 1.07298 3.11654 0.95754 3.08899 -1.15064 -1.13463 0.91268 3.11332 3.01738 -1.21850 0.98214 0.99116 3.03847 -1.04408 3.02055 -0.12896 0.85963 -2.28988 -1.12591 2.00777 3.14044 -1.05254 1.05039 -1.07067 1.01953 3.12246 1.06744 -3.12554 -1.02261</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">0.000025 0.000004 0.002141 0.000355</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.197821e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">7 11 12 13 12 6 7 15 16 8 17 18 9 19 10 20 21 11 22 23 12 24 25 26 27 14 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.929 1.8987 1.3983 1.4967 1.253 1.543 1.5319 1.1079 1.1119 1.5437 1.1073 1.1101 1.5342 1.1032 1.5403 1.1072 1.107 1.5273 1.109 1.1083 1.521 1.1067 1.1086 1.0995 1.0996 1.5251 1.1051 1.1052 1.1053 1.1034 1.1034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-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>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">12 6 6 6 7 7 15 5 5 5 8 8 17 1 1 1 5 5 9 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 2 2 2 9 9 26 3 3 4 3 3 3 14 14 28 13 13 13 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">13 7 15 16 15 16 16 8 17 18 17 18 18 5 9 19 9 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 4 10 10 14 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">116.107 114.8022 110.103 108.9643 109.2963 106.7705 106.5362 112.0166 109.0617 109.2471 110.0661 109.6757 106.6216 108.7753 107.6381 102.6446 113.82 112.1025 111.1309 112.1415 109.7893 110.259 109.32 109.1551 105.9834 115.1632 109.0053 108.0375 108.0513 109.2956 106.9947 112.8457 111.3748 110.6308 108.3469 107.7378 105.5742 110.5106 105.3271 104.8474 112.3177 112.1751 111.1802 122.9317 110.4889 126.5779 106.7624 108.2899 108.3216 112.6196 112.6362 108.0488 109.8153 110.9558 110.9199 108.352 108.363 108.3533</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">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 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 13 12 12 12 7 7 7 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 1 1 1 5 5 5 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 3 3 3 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">12 12 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">4 10 14 28 29 8 17 18 8 17 18 8 17 18 1 9 19 1 9 19 1 9 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 2 26 27 2 26 27 2 26 27 3 4 3 4 3 4 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-0.6363 178.9313 -178.9204 59.5724 -57.3758 177.6616 -60.2461 55.9348 -58.5048 63.5875 179.7685 57.9987 -179.909 -63.7281 64.6238 -175.3822 -48.1815 -59.6373 60.3567 -172.4426 -174.5015 -54.5075 72.6932 -179.8558 58.4079 -57.9991 58.6275 -63.1087 -179.5157 -58.3752 179.8885 63.4815 -63.4669 58.1274 174.0576 175.8993 -62.5064 53.4238 48.196 169.7904 -74.2795 177.3913 -60.4893 56.6032 -60.6044 61.515 178.6075 54.906 177.0253 -65.8822 -65.0023 52.2969 178.3875 172.8887 -69.8122 56.2785 56.7966 174.0958 -59.8136 173.0935 -7.3585 49.2872 -131.1648 -64.4824 115.0656 179.9276 -60.3123 60.1766 -61.3503 58.4099 178.8987 61.1571 -179.0828</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-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|-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="Cl"
                                 id="a1"
                                 x3="3.3133"
                                 y3="-1.4954"
                                 z3="-1.1827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="6.0837"
                                 y3="-0.3969"
                                 z3="1.4796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.2374"
                                 y3="-0.4858"
                                 z3="0.1584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.2014"
                                 y3="1.5376"
                                 z3="-0.2474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.8465"
                                 y3="0.5793"
                                 z3="-0.1638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.6328"
                                 y3="-0.3373"
                                 z3="0.0306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.2204"
                                 y3="-0.1057"
                                 z3="-0.0545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.6737"
                                 y3="0.4557"
                                 z3="-0.0519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.3934"
                                 y3="0.8621"
                                 z3="-0.2840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8862"
                                 y3="-0.4560"
                                 z3="0.0943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.7864"
                                 y3="0.2446"
                                 z3="-0.1524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.1637"
                                 y3="0.3337"
                                 z3="-0.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.5174"
                                 y3="0.1505"
                                 z3="0.0878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.5967"
                                 y3="-0.8864"
                                 z3="0.3152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.7672"
                                 y3="1.0647"
                                 z3="-1.1457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.8032"
                                 y3="1.3850"
                                 z3="0.5805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.6152"
                                 y3="-1.1195"
                                 z3="-0.7358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.7023"
                                 y3="-0.8355"
                                 z3="1.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.2942"
                                 y3="-0.5379"
                                 z3="0.9490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.7196"
                                 y3="0.9826"
                                 z3="-1.0135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.6883"
                                 y3="1.2245"
                                 z3="0.7309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3072"
                                 y3="1.3008"
                                 z3="-1.2865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.3074"
                                 y3="1.6974"
                                 z3="0.4230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.8793"
                                 y3="-1.2218"
                                 z3="-0.6888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.8709"
                                 y3="-0.9427"
                                 z3="1.0756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.9525"
                                 y3="-0.5631"
                                 z3="-0.8700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.5460"
                                 y3="1.0105"
                                 z3="-0.3382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.6445"
                                 y3="0.6065"
                                 z3="-0.9004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.5821"
                                 y3="0.9273"
                                 z3="0.8579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.5908"
                                 y3="-0.4331"
                                 z3="0.2678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.5336"
                                 y3="-1.6798"
                                 z3="-0.4369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.4722"
                                 y3="-1.3643"
                                 z3="1.2926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.01179999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   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">9   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">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <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>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  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="192">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="192">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7187 0.8324 -0.2832</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9305</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.2095 -106.1625 -99.7598</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5812 -8.3357 0.1007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1677 -6.7852 -0.3826 14.5812 -8.3357 0.1007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-349.7522 33.4716 -5.6238 -48.0542 53.1603 -54.2961 -80.2575 13.3553 0.0885 -7.9349</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10222.8582 -559.9645 -427.6217 335.9772 -485.1586 142.6186 -10.4632 -84.3108 -25.9416 -1958.1802 -1920.9245 -154.5404 2.5911 -30.4439 34.8736</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>
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                                 z3="-1.470079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.973704"
                                 y3="-0.336385"
                                 z3="1.76837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.281388"
                                 y3="-0.485252"
                                 z3="0.173598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.326596"
                                 y3="1.6305"
                                 z3="-0.031991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.896484"
                                 y3="0.615602"
                                 z3="-0.291369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.667827"
                                 y3="-0.277794"
                                 z3="-0.020918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.248894"
                                 y3="-0.086039"
                                 z3="-0.13157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="-0.656184"
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                                 y3="0.848182"
                                 z3="-0.295472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.884506"
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                                 z3="0.129647">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 z3="-0.045621">
                              <property dictRef="g:atomicType">
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                                 x3="-3.194601"
                                 y3="0.389079"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-5.638215"
                                 y3="0.146283"
                                 z3="0.158444">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.651326"
                                 y3="-0.984502"
                                 z3="0.30275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H"
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                                 x3="1.830572"
                                 y3="1.056954"
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                                 x3="0.750354"
                                 y3="-0.715485"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="3.312236"
                                 y3="-0.655537"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.739507"
                                 y3="0.945644"
                                 z3="-1.156283">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="-0.662114"
                                 y3="1.360783"
                                 z3="0.560681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.454371"
                                 y3="1.261302"
                                 z3="-1.324617">
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                              </property>
                           </atom>
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                                 id="a23"
                                 x3="4.322978"
                                 y3="1.703428"
                                 z3="0.396957">
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                                 x3="-1.943749"
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                                 z3="-0.590115">
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                           </atom>
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                                 id="a25"
                                 x3="-1.811089"
                                 y3="-0.853157"
                                 z3="1.130422">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a26"
                                 x3="5.956399"
                                 y3="-0.716208"
                                 z3="-0.634377">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="6.645192"
                                 y3="0.906165"
                                 z3="-0.203806">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a28"
                                 x3="-5.752204"
                                 y3="0.700519"
                                 z3="-0.790827">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.691971"
                                 y3="0.87406"
                                 z3="0.988452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.67669"
                                 y3="-0.571693"
                                 z3="0.298878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.562712"
                                 y3="-1.702479"
                                 z3="-0.530456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.500031"
                                 y3="-1.530585"
                                 z3="1.249514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.01179999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,8,5,10,9,11,7,12,2,1,4,3/CRV:10.3,13.1/rA:32ClClOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s2s9;s3s4s10;s3;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.292331 0.000000 7.910248 10.379421 0.000000 7.538380 9.674995 2.330301 0.000000 2.823178 4.666104 6.292391 5.327088 0.000000 3.308394 5.599760 4.957379 4.426864 1.543016 0.000000 1.929039 3.331221 7.547029 6.796580 1.531942 2.590544 0.000000 4.696612 6.951283 3.771755 2.899451 2.559286 1.543739 3.949797 0.000000 2.805111 2.823055 8.849829 7.825084 2.568893 3.960372 1.534242 5.124675 0.000000 5.621063 8.027388 2.399515 2.480969 3.932939 2.558887 5.148546 1.540269 6.471534 0.000000 3.268416 1.898701 10.122871 9.253345 3.948729 5.170283 2.584381 6.479860 1.527253 7.724342 0.000000 7.017140 9.351471 1.398281 1.253035 5.109308 3.920760 6.464304 2.550531 7.672162 1.521045 9.013129 0.000000 9.318276 11.732924 1.496678 2.753679 7.562691 6.322831 8.894875 5.004143 10.127593 3.790786 11.455934 2.457048 0.000000 10.211599 12.726330 2.425394 4.243125 8.716557 7.360313 9.950388 6.193853 11.272230 4.807884 12.528243 3.726571 1.525087 0.000000 2.973788 5.343698 6.474716 5.342935 1.107895 2.187114 2.167023 2.799551 2.819623 4.234538 4.266179 5.254073 7.665181 8.871096 0.000000 3.802516 4.661880 6.477027 5.238771 1.111931 2.175416 2.136876 2.779322 2.735152 4.212565 4.151453 5.208759 7.647283 8.886372 1.779065 0.000000 2.838487 5.913125 5.078121 4.908630 2.173250 1.107302 2.841345 2.186834 4.287662 2.800555 5.354736 4.232574 6.500509 7.399437 2.536193 3.088209 0.000000 3.692323 5.293757 5.103681 4.814733 2.177700 1.110059 2.812474 2.183875 4.223233 2.793591 5.252081 4.198792 6.500595 7.438928 3.099083 2.526410 1.778077 0.000000 2.422781 2.846333 7.622240 7.071837 2.199003 2.797832 1.103174 4.243773 2.188884 5.248375 2.781466 6.631087 9.009965 9.981944 3.099622 2.583393 3.092657 2.569234 0.000000 4.796316 7.434003 4.044870 2.902773 2.793824 2.183219 4.245203 1.107220 5.266077 2.174125 6.690187 2.802583 5.134669 6.387789 2.576808 3.111822 2.543654 3.100125 4.780277 0.000000 5.345315 6.955068 4.081278 2.742895 2.797804 2.189048 4.227113 1.106963 5.213330 2.171802 6.608627 2.755563 5.137937 6.437201 3.128597 2.557499 3.105228 2.548595 4.463599 1.768133 0.000000 2.931413 3.798361 9.033747 7.896242 2.833251 4.290263 2.166071 5.299341 1.108967 6.707915 2.147543 7.824819 10.261727 11.446766 2.631814 3.111423 4.510250 4.797089 3.088704 5.206183 5.453683 0.000000 3.795372 2.960829 8.881179 7.661939 2.746822 4.178515 2.152949 5.149418 1.108281 6.553824 2.163196 7.638381 10.084987 11.299079 3.086761 2.445079 4.753702 4.355855 2.599585 5.349350 4.999535 1.782289 0.000000 5.415043 8.308431 2.566764 3.217371 4.267036 2.834228 5.334849 2.199951 6.731095 1.106704 7.907530 2.144319 4.009648 4.797305 4.465822 4.789776 2.623278 3.166777 5.468812 2.542156 3.103143 6.901764 6.985345 0.000000 5.850544 7.827965 2.674555 3.133133 4.233774 2.793144 5.271102 2.191999 6.647510 1.108645 7.788759 2.137797 4.073146 4.912249 4.779491 4.423957 3.117743 2.568667 5.137068 3.100483 2.558570 7.053661 6.685872 1.764291 0.000000 2.798376 2.432644 10.272217 9.593951 4.286523 5.342053 2.824980 6.742588 2.194744 7.885134 1.099547 9.244801 11.653649 12.645351 4.540577 4.735297 5.299224 5.455326 3.014087 6.918764 7.038946 2.577414 3.096183 7.916345 7.966626 0.000000 4.220304 2.425758 11.021280 9.999537 4.758394 6.096236 3.539000 7.312555 2.193052 8.632836 1.099641 9.857327 12.312219 13.439814 4.941340 4.829525 6.329732 6.230414 3.818058 7.445975 7.361238 2.486370 2.527690 8.856720 8.739797 1.814365 0.000000 9.423783 12.046641 2.121195 2.706338 7.665448 6.539622 9.059418 5.140658 10.220107 4.120416 11.602675 2.718235 1.105118 2.200824 7.608570 7.775701 6.681025 6.890617 9.304255 5.031975 5.307686 10.235896 10.194408 4.270198 4.651612 11.795040 12.412989 0.000000 9.699236 11.754209 2.121665 2.684866 7.699961 6.541608 9.061750 5.174463 10.227736 4.100194 11.573650 2.702887 1.105198 2.201090 7.866636 7.625507 6.891138 6.635531 9.134925 5.397399 5.071426 10.413861 10.066625 4.574698 4.250257 11.867900 12.394680 1.788736 0.000000 11.246469 13.731280 3.398712 4.886967 9.664561 8.355814 10.944841 7.116569 12.228775 5.797765 13.518995 4.589349 2.165777 1.105349 9.778256 9.781734 8.432357 8.457041 11.001178 7.248746 7.280611 12.375712 12.213838 5.837616 5.930933 13.665759 14.406702 2.551398 2.550456 0.000000 10.003307 12.818445 2.679882 4.672222 8.774318 7.387154 9.951864 6.317962 11.311374 4.905656 12.533466 4.010728 2.178806 1.103438 8.869174 9.077113 7.262399 7.535566 10.020503 6.427591 6.737300 11.436380 11.443712 4.644433 5.104682 12.558330 13.467013 2.549337 3.115096 1.790927 0.000000 10.260801 12.541507 2.678188 4.658906 8.802381 7.386588 9.951666 6.343520 11.316111 4.886391 12.504285 3.998669 2.178313 1.103385 9.089664 8.946820 7.453720 7.300467 9.860958 6.715892 6.551014 11.593951 11.327985 4.923428 4.739122 12.624377 13.447928 3.114492 2.550183 1.791007 1.789348 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3465473 0.1148538 0.1125399</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= 178 178 178 178 179 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 39686 LenC2= 6594 LenP2D= 20443.</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= 192 RedAO= T EigKep= 1.78D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 177 178 178 178 178 MxSgAt= 32 MxSgA2= 32.</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">-1461.21991420869</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.23452784207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014613633380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.44376172778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209233885706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.15696522621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.286796501571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.53170412344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.374738897236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55734666151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025642538065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55833442937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000987767864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55836907136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034641985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55837211284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003041485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55831658242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000055530420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55831677619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55831675600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55831682898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55831683148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55831683171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.55831683174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1461.55831683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.457174976123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.568422284602e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.590323364113e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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=  18528 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">-6.76183279e-01 3.27500189e-01 -1.11404001e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004311931 -0.030178873 -0.027133363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006940532 -0.015394437 0.037816599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002879580 -0.018930370 0.002995038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013294791 0.041831171 -0.008074941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003283429 -0.002623900 -0.006495158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000912837 0.004294053 0.000059601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007183022 0.029877991 0.027192754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005724398 -0.002077886 0.000702534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000723811 -0.005265406 -0.001413568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002750226 0.006867767 -0.001003954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004035173 0.016523363 -0.032798183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028201744 -0.028793713 0.006691789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030555149 0.008709900 -0.000873932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174038 -0.008370171 0.001403875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031323 0.003407086 -0.006803844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001763877 0.005085084 0.005977760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002893636 -0.005690038 -0.004403575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000749409 -0.005008238 0.007030806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003470363 -0.003757248 0.005167208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001071075 0.003657077 -0.004334580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001477644 0.005083678 0.003282096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000326537 0.001473509 -0.007401172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002054906 0.003617761 0.005576672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000133547 -0.008326534 -0.001686254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001059283 -0.007502518 0.003731184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002710296 -0.005006993 -0.002700142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003133305 0.004326948 -0.000499925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726670 0.006653640 -0.004606952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001073135 0.007796736 0.001933536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005535045 0.003359186 -0.000413404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001089439 -0.003833223 -0.005156091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708068 -0.001805402 0.006237583</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041831171</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011511072</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644476187</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645769568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012933802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645770804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645772382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645775071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645775262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645775263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645775263</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">-1461.57645775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.456224152693e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.525438241378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.569505946443e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   402653184 MDV=   230869019</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   230869019 LenY=   230831714</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-100.687039 -100.682035 -18.802325 -18.759107 -10.026473 -9.969152 -9.961048 -9.956394 -9.928061 -9.914597 -9.913049 -9.900066 -9.899809 -9.896769 -9.165740 -9.160849 -6.991299 -6.985911 -6.978090 -6.977717 -6.973456 -6.973145 -1.003943 -0.926875 -0.793614 -0.762243 -0.735728 -0.708727 -0.695851 -0.680322 -0.630814 -0.588549 -0.562620 -0.532051 -0.528963 -0.500848 -0.450000 -0.443901 -0.440868 -0.431041 -0.423861 -0.404509 -0.401362 -0.394309 -0.372521 -0.370528 -0.357649 -0.351268 -0.349278 -0.345749 -0.330486 -0.325106 -0.315431 -0.307653 -0.306433 -0.302311 -0.294605 -0.289887 -0.257955 -0.255644 -0.254567 -0.250229 -0.248644 -0.225613 -0.043765 -0.034888 -0.028854 0.053956 0.074493 0.081723 0.088600 0.090760 0.099673 0.105775 0.109716 0.129194 0.135082 0.141860 0.145095 0.155454 0.156834 0.161057 0.164310 0.170576 0.175256 0.179049 0.184021 0.187242 0.195437 0.198913 0.205703 0.207672 0.226476 0.230189 0.238516 0.247526 0.253698 0.262866 0.269063 0.278399 0.280853 0.294618 0.298316 0.300554 0.311363 0.314378 0.328231 0.337114 0.357597 0.358962 0.373334 0.387496 0.401540 0.405299 0.424783 0.436655 0.451449 0.453566 0.460490 0.480080 0.488489 0.498817 0.505580 0.518365 0.543277 0.609362 0.624292 0.634191 0.685979 0.689420 0.702487 0.718531 0.741640 0.747761 0.771924 0.804068 0.824912 0.835227 0.841166 0.866056 0.875005 0.898381 0.907952 0.932154 0.944504 0.957932 0.967344 0.989393 0.999655 1.018639 1.025665 1.062313 1.066934 1.078892 1.081495 1.095272 1.107566 1.136212 1.154068 1.169393 1.177059 1.200275 1.215082 1.224642 1.257348 1.292116 1.387440 1.497780 1.645862 1.730036 5.901863 5.910688 5.913293 5.930441 5.944301 5.956816 8.655835 8.697901 22.397374 22.463436 22.489997 22.539995 22.568569 22.610949 22.617213 22.637066 22.668080 22.676514 41.507525 41.541425 217.528843 217.571656</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">137.017154 137.017094 29.115741 29.117156 15.957225 15.959225 15.958034 15.959828 15.956790 15.955796 15.957130 15.958013 15.957766 15.956607 21.398256 21.398156 20.479967 20.480472 20.497056 20.497646 20.496473 20.497089 2.485917 2.814258 1.833227 2.382931 1.595207 1.725770 2.320111 1.682147 1.712676 1.640118 1.573745 1.466864 1.320776 1.691329 1.078690 1.324016 1.186341 1.064379 1.032805 1.692560 1.329333 1.590984 1.342927 1.355573 1.324949 1.429668 1.293802 1.480947 1.481232 1.335543 1.518595 1.695518 1.409754 1.336453 1.968997 1.092817 2.310757 2.292308 2.249309 2.342564 2.293440 2.424067 2.252853 2.364400 2.411268 2.163641 1.151130 1.151017 1.135347 1.099464 1.237164 1.152731 1.087772 1.166336 1.285827 1.294944 1.303161 1.248337 1.131611 1.128138 1.213154 1.501545 1.180266 1.365702 1.266090 1.208733 1.291520 1.504422 1.478171 1.910730 1.592730 1.633758 1.356527 1.511445 0.992755 1.658816 1.454077 1.415529 1.485968 1.229878 1.494634 1.544568 1.406208 1.491876 1.677651 1.841226 1.801746 1.846038 1.557206 2.316139 2.321943 2.041547 1.643690 2.129645 2.410797 1.457517 2.592118 2.363596 1.893482 1.728407 3.223521 2.156925 2.311918 3.093518 2.943582 2.313211 2.709942 2.811138 2.852836 3.057383 2.755730 3.209789 2.606076 2.681123 2.903391 2.765084 2.854211 3.046566 3.064066 2.840899 3.246573 3.111543 3.104770 3.190766 3.072663 3.047517 2.730935 2.968065 2.682276 2.466577 2.741947 2.645553 2.672223 2.846661 2.690096 2.668320 2.618153 2.686560 2.715691 2.859235 2.841253 2.862774 2.655586 2.801031 2.918311 2.887430 5.068086 5.307526 16.522400 16.526715 16.546906 16.536918 16.571703 16.520903 34.760997 34.762306 57.407456 57.412660 57.404909 57.410486 57.407455 57.392414 57.387551 57.380489 57.382058 57.372653 105.850312 105.841676 561.704471 561.745865</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.456224152693D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2732.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T12:20:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.042695 -0.019651 -0.225006 -0.216467 -0.347619 -0.366467 -0.376803 -0.382605 -0.343671 -0.536851 -0.644902 0.220431 -0.235364 -0.682709 0.216220 0.207250 0.217802 0.198693 0.288441 0.222604 0.217231 0.229916 0.232097 0.248650 0.246846 0.283631 0.271617 0.223526 0.223045 0.215345 0.228942 0.228523</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.96915 -9.96105 -9.95639 -9.92806 -9.91460 -9.91305 -9.90007 -9.89981 -9.89677 -9.16574 -9.16085 -6.99130 -6.98591 -6.97809 -6.97772 -6.97346 -6.97314 -1.00394 -0.92687 -0.79361 -0.76224 -0.73573 -0.70873 -0.69585 -0.68032 -0.63081 -0.58855 -0.56262 -0.53205 -0.52896 -0.50085 -0.45000 -0.44390 -0.44087 -0.43104 -0.42386 -0.40451 -0.40136 -0.39431 -0.37252 -0.37053 -0.35765 -0.35127 -0.34928 -0.34575 -0.33049 -0.32511 -0.31543 -0.30765 -0.30643 -0.30231 -0.29461 -0.28989 -0.25796 -0.25564 -0.25457 -0.25023 -0.24864 -0.22561</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.04377 -0.03489 -0.02885 0.05396 0.07449 0.08172 0.08860 0.09076 0.09967 0.10577 0.10972 0.12919 0.13508 0.14186 0.14509 0.15545 0.15683 0.16106 0.16431 0.17058 0.17526 0.17905 0.18402 0.18724 0.19544 0.19891 0.20570 0.20767 0.22648 0.23019 0.23852 0.24753 0.25370 0.26287 0.26906 0.27840 0.28085 0.29462 0.29832 0.30055 0.31136 0.31438 0.32823 0.33711 0.35760 0.35896 0.37333 0.38750 0.40154 0.40530 0.42478 0.43665 0.45145 0.45357 0.46049 0.48008 0.48849 0.49882 0.50558 0.51836 0.54328 0.60936 0.62429 0.63419 0.68598 0.68942 0.70249 0.71853 0.74164 0.74776 0.77192 0.80407 0.82491 0.83523 0.84117 0.86606 0.87500 0.89838 0.90795 0.93215 0.94450 0.95793 0.96734 0.98939 0.99966 1.01864 1.02566 1.06231 1.06693 1.07889 1.08150 1.09527 1.10757 1.13621 1.15407 1.16939 1.17706 1.20027 1.21508 1.22464 1.25735 1.29212 1.38744 1.49778 1.64586 1.73004 5.90186 5.91069 5.91329 5.93044 5.94430 5.95682 8.65584 8.69790 22.39737 22.46344 22.49000 22.53999 22.56857 22.61095 22.61721 22.63707 22.66808 22.67651 41.50753 41.54143 217.52884 217.57166</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                                rows="192">0.74382 1.22405 0.97399 1.01228 1.07687 0.93817 1.80208 1.79279 1.79266 0.22786 0.22881 0.22877 0.90864 0.78859 0.78776 0.98862 0.80544 0.78492 0.74383 1.22405 0.97386 1.01255 1.07942 0.93052 1.80239 1.80138 1.78373 0.22787 0.22805 0.22927 0.91255 0.89917 0.67623 0.99142 0.96022 0.60484 1.13243 0.85925 0.95285 0.89849 0.97434 1.18102 1.25472 0.15253 0.38975 0.47006 1.13253 0.85916 0.97652 0.85674 1.31137 1.05286 1.01221 0.44546 0.21608 0.37886 1.17429 0.81419 0.72455 0.61495 0.85248 0.88230 0.92757 0.01819 0.12972 0.21127 1.17428 0.81422 0.72198 0.62665 0.85185 0.88762 0.92106 0.03743 0.13682 0.18261 1.17458 0.81391 0.73135 0.73233 0.90536 0.79155 0.81515 0.05780 0.10714 0.18145 1.17428 0.81426 0.72301 0.61971 0.84629 0.88744 0.92848 0.04862 0.11532 0.21806 1.17428 0.81421 0.72650 0.59370 0.84957 0.88576 0.93432 0.00932 0.11772 0.23705 1.17424 0.81416 0.72480 0.65219 0.85217 0.90318 0.93214 0.08136 0.15975 0.22554 1.17447 0.81408 0.73135 0.79097 0.92514 0.95302 0.70079 0.15926 0.24457 0.09292 1.17468 0.81393 0.80636 0.25636 0.86572 0.84623 0.71008 0.04241 0.06505 0.18163 1.17444 0.81423 0.75048 0.59930 0.69619 0.90107 0.97686 0.02617 0.09355 0.19422 1.17422 0.81437 0.72612 0.68192 0.89504 0.89034 0.93491 0.16676 0.15803 0.23066 0.51032 0.26180 0.50896 0.29180 0.51103 0.26866 0.51302 0.29638 0.50953 0.20745 0.51254 0.27157 0.51186 0.27012 0.50616 0.25705 0.50712 0.26102 0.50695 0.24272 0.50635 0.24896 0.50673 0.21080 0.51151 0.22041 0.51324 0.25943 0.51311 0.25979 0.50728 0.28138 0.50874 0.26119 0.50875 0.26155</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.106118 -0.081352 -0.265431 -0.241789 -0.349501 -0.354508 -0.310637 -0.375466 -0.342457 -0.519535 -0.586568 0.237540 -0.226525 -0.672369 0.227878 0.199236 0.220311 0.190600 0.283020 0.215893 0.218022 0.236788 0.231861 0.250330 0.244697 0.282469 0.268079 0.227327 0.227094 0.211339 0.230076 0.229695</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.06316367e-01 3.43399316e-01 -1.71610297e-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">-1.5411 0.8728 -0.4362</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8240</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.1847 -106.5114 -101.9957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.7080 -8.7977 -1.4153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.7126 -6.6141 -2.0985 15.7080 -8.7977 -1.4153</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-345.7383 26.3897 -8.7102 -45.4678 48.2229 -61.4912 -89.7164 13.0894 -1.4019 -7.4260</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10149.6162 -574.9275 -560.0472 347.3366 -542.3649 140.2366 -31.9252 -88.5437 -45.8342 -1985.7558 -2016.4003 -178.9871 -17.8977 -24.4212 36.6017</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">-1461.5764578</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.305E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.937E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.4775829,-4.917434,-1.5601488,11.678512,-6.5408547,-1.0522548</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6063164 0.3433993 -0.1716103</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="3.39359675"
                        y3="-1.4675772"
                        z3="-1.47007882">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000006451 -0.000000110 0.000014848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001008 0.000017059 -0.000005381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015611 -0.000024553 -0.000000138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006763 -0.000003933 -0.000010995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003495 0.000003607 0.000001835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000898 0.000002127 0.000000496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001686 -0.000013838 -0.000009205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004200 -0.000014032 0.000003646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002194 0.000012016 -0.000004479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002769 0.000024239 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008839 -0.000003385 0.000012424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000033887 0.000014623 0.000000267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000973 0.000000546 0.000003322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002871 0.000001497 0.000003634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001465 -0.000007272 -0.000004099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000160 0.000003927 -0.000009621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001597 -0.000006054 0.000005543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000006 0.000008187 0.000005032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000130 0.000009090 0.000004078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002338 -0.000006985 -0.000005622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001327 0.000007494 -0.000011808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001019 -0.000006856 -0.000003814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001682 0.000002960 -0.000008480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001520 -0.000009344 0.000007168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000498 -0.000004612 0.000002099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000395 0.000001656 0.000005623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000846 0.000002389 -0.000002393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003190 -0.000008363 -0.000005723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001016 0.000002528 -0.000008923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000427 -0.000003291 0.000002229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001799 -0.000005205 0.000009013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000401 0.000003888 0.000007550</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.97370419"
                        y3="-0.33638453"
                        z3="1.76836999"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28138821"
                        y3="-0.48525225"
                        z3="0.17359792"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.32659608"
                        y3="1.63050009"
                        z3="-0.03199071"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.89648435"
                        y3="0.61560156"
                        z3="-0.29136884"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66782735"
                        y3="-0.27779384"
                        z3="-0.02091781"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.24889408"
                        y3="-0.08603889"
                        z3="-0.13156978"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.65618404"
                        y3="0.50652038"
                        z3="-0.14328549"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.45482387"
                        y3="0.84818216"
                        z3="-0.29547194"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.88450648"
                        y3="-0.38182702"
                        z3="0.12964698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.81576654"
                        y3="0.20172086"
                        z3="-0.04562146"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.19460075"
                        y3="0.38907924"
                        z3="0.07547334"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.63821536"
                        y3="0.14628303"
                        z3="0.15844378"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.65132591"
                        y3="-0.98450155"
                        z3="0.30275034"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.83057237"
                        y3="1.05695392"
                        z3="-1.3054179"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.8896141"
                        y3="1.46600994"
                        z3="0.42497514"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6739705"
                        y3="-1.12621747"
                        z3="-0.73243587"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.75035442"
                        y3="-0.71548495"
                        z3="0.9958648"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.31223574"
                        y3="-0.65553732"
                        z3="0.81111369"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.73950691"
                        y3="0.94564414"
                        z3="-1.15628313"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.66211356"
                        y3="1.36078263"
                        z3="0.56068057"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.45437087"
                        y3="1.261302"
                        z3="-1.32461683"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.3229783"
                        y3="1.70342802"
                        z3="0.39695654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9437494"
                        y3="-1.22041407"
                        z3="-0.59011467"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.81108882"
                        y3="-0.85315746"
                        z3="1.13042199"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.95639872"
                        y3="-0.71620818"
                        z3="-0.634377"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.64519164"
                        y3="0.90616484"
                        z3="-0.20380596"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.75220355"
                        y3="0.70051945"
                        z3="-0.79082688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.69197141"
                        y3="0.87405982"
                        z3="0.98845207"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.67669023"
                        y3="-0.57169347"
                        z3="0.29887806"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.56271172"
                        y3="-1.70247875"
                        z3="-0.53045572"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.50003137"
                        y3="-1.53058514"
                        z3="1.24951363"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.01179999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,8,5,10,9,11,7,12,2,1,4,3/CRV:10.3,13.1/rA:32ClClOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s2s9;s3s4s10;s3;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014053</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18Cl2O2)]</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="Cl"
                        id="a1"
                        x3="3.3936"
                        y3="-1.46758"
                        z3="-1.47008"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="5.9737"
                        y3="-0.33639"
                        z3="1.76837"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.28139"
                        y3="-0.48525"
                        z3="0.1736"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.3266"
                        y3="1.6305"
                        z3="-0.03199"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.89648"
                        y3="0.6156"
                        z3="-0.29137"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.66783"
                        y3="-0.27779"
                        z3="-0.02092"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.24889"
                        y3="-0.08604"
                        z3="-0.13157"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.65618"
                        y3="0.50652"
                        z3="-0.14329"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.45482"
                        y3="0.84818"
                        z3="-0.29547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.88451"
                        y3="-0.38183"
                        z3="0.12965"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.81577"
                        y3="0.20172"
                        z3="-0.04562"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.1946"
                        y3="0.38908"
                        z3="0.07547"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.63822"
                        y3="0.14628"
                        z3="0.15844"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-6.65133"
                        y3="-0.9845"
                        z3="0.30275"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.83057"
                        y3="1.05695"
                        z3="-1.30542"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.88961"
                        y3="1.46601"
                        z3="0.42498"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.67397"
                        y3="-1.12622"
                        z3="-0.73244"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.75035"
                        y3="-0.71549"
                        z3="0.99587"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.31224"
                        y3="-0.65554"
                        z3="0.81111"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.73951"
                        y3="0.94564"
                        z3="-1.15628"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.66211"
                        y3="1.36078"
                        z3="0.56068"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.45437"
                        y3="1.2613"
                        z3="-1.32462"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.32298"
                        y3="1.70343"
                        z3="0.39696"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.94375"
                        y3="-1.22041"
                        z3="-0.59012"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.81109"
                        y3="-0.85316"
                        z3="1.13042"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.9564"
                        y3="-0.71621"
                        z3="-0.63438"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.64519"
                        y3="0.90617"
                        z3="-0.20381"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.7522"
                        y3="0.70052"
                        z3="-0.79083"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.69197"
                        y3="0.87406"
                        z3="0.98845"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.67669"
                        y3="-0.57169"
                        z3="0.29888"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.56271"
                        y3="-1.70248"
                        z3="-0.53046"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.50003"
                        y3="-1.53059"
                        z3="1.24951"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C 10 H 18 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">223.01179999999988</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/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,8,5,10,9,11,7,12,2,1,4,3/CRV:10.3,13.1/rA:32ClClOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s2s9;s3s4s10;s3;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/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-27790.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=000014053-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">000014053</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">34.9688527 34.9688527 15.9949146 15.9949146 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 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="32">3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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">0.000135 0.000046 0.114892 0.030372</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">-1.145912e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1038.1316825247</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="Cl"
                                 id="a1"
                                 x3="3.393597"
                                 y3="-1.467577"
                                 z3="-1.470079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.973704"
                                 y3="-0.336385"
                                 z3="1.76837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.281388"
                                 y3="-0.485252"
                                 z3="0.173598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.326596"
                                 y3="1.6305"
                                 z3="-0.031991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.896484"
                                 y3="0.615602"
                                 z3="-0.291369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.667827"
                                 y3="-0.277794"
                                 z3="-0.020918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.248894"
                                 y3="-0.086039"
                                 z3="-0.13157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.656184"
                                 y3="0.50652"
                                 z3="-0.143285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.454824"
                                 y3="0.848182"
                                 z3="-0.295472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.884506"
                                 y3="-0.381827"
                                 z3="0.129647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.815767"
                                 y3="0.201721"
                                 z3="-0.045621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.194601"
                                 y3="0.389079"
                                 z3="0.075473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.638215"
                                 y3="0.146283"
                                 z3="0.158444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.651326"
                                 y3="-0.984502"
                                 z3="0.30275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.830572"
                                 y3="1.056954"
                                 z3="-1.305418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.889614"
                                 y3="1.46601"
                                 z3="0.424975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.673971"
                                 y3="-1.126217"
                                 z3="-0.732436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.750354"
                                 y3="-0.715485"
                                 z3="0.995865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.312236"
                                 y3="-0.655537"
                                 z3="0.811114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.739507"
                                 y3="0.945644"
                                 z3="-1.156283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.662114"
                                 y3="1.360783"
                                 z3="0.560681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.454371"
                                 y3="1.261302"
                                 z3="-1.324617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.322978"
                                 y3="1.703428"
                                 z3="0.396957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.943749"
                                 y3="-1.220414"
                                 z3="-0.590115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.811089"
                                 y3="-0.853157"
                                 z3="1.130422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.956399"
                                 y3="-0.716208"
                                 z3="-0.634377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.645192"
                                 y3="0.906165"
                                 z3="-0.203806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.752204"
                                 y3="0.700519"
                                 z3="-0.790827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.691971"
                                 y3="0.87406"
                                 z3="0.988452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.67669"
                                 y3="-0.571693"
                                 z3="0.298878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.562712"
                                 y3="-1.702479"
                                 z3="-0.530456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.500031"
                                 y3="-1.530585"
                                 z3="1.249514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.01179999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,8,5,10,9,11,7,12,2,1,4,3/CRV:10.3,13.1/rA:32ClClOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s2s9;s3s4s10;s3;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.292330 0.000000 7.910248 10.379421 0.000000 7.538380 9.674994 2.330301 0.000000 2.823179 4.666104 6.292390 5.327087 0.000000 3.308394 5.599760 4.957379 4.426864 1.543016 0.000000 1.929039 3.331221 7.547029 6.796579 1.531943 2.590544 0.000000 4.696612 6.951283 3.771754 2.899451 2.559285 1.543738 3.949797 0.000000 2.805110 2.823055 8.849829 7.825084 2.568894 3.960372 1.534242 5.124675 0.000000 5.621063 8.027387 2.399515 2.480970 3.932938 2.558886 5.148545 1.540269 6.471534 0.000000 3.268416 1.898701 10.122872 9.253345 3.948730 5.170283 2.584382 6.479860 1.527253 7.724341 0.000000 7.017140 9.351471 1.398281 1.253035 5.109308 3.920760 6.464304 2.550531 7.672163 1.521046 9.013129 0.000000 9.318276 11.732923 1.496678 2.753679 7.562690 6.322830 8.894874 5.004143 10.127593 3.790786 11.455934 2.457048 0.000000 10.211599 12.726330 2.425394 4.243126 8.716557 7.360312 9.950388 6.193854 11.272230 4.807885 12.528244 3.726570 1.525088 0.000000 2.973788 5.343698 6.474716 5.342935 1.107895 2.187114 2.167023 2.799551 2.819623 4.234537 4.266180 5.254073 7.665181 8.871096 0.000000 3.802516 4.661880 6.477027 5.238771 1.111931 2.175416 2.136876 2.779321 2.735152 4.212565 4.151453 5.208759 7.647282 8.886372 1.779065 0.000000 2.838487 5.913124 5.078121 4.908630 2.173249 1.107302 2.841345 2.186834 4.287661 2.800555 5.354736 4.232575 6.500509 7.399437 2.536192 3.088208 0.000000 3.692324 5.293757 5.103681 4.814733 2.177700 1.110059 2.812475 2.183875 4.223234 2.793591 5.252082 4.198792 6.500595 7.438928 3.099083 2.526410 1.778077 0.000000 2.422781 2.846333 7.622240 7.071837 2.199004 2.797832 1.103174 4.243773 2.188883 5.248375 2.781466 6.631087 9.009965 9.981945 3.099623 2.583393 3.092657 2.569235 0.000000 4.796317 7.434003 4.044869 2.902773 2.793824 2.183219 4.245203 1.107221 5.266077 2.174125 6.690187 2.802583 5.134669 6.387789 2.576808 3.111822 2.543654 3.100125 4.780277 0.000000 5.345316 6.955068 4.081277 2.742895 2.797804 2.189049 4.227114 1.106964 5.213330 2.171802 6.608628 2.755563 5.137936 6.437201 3.128597 2.557500 3.105228 2.548596 4.463600 1.768133 0.000000 2.931413 3.798361 9.033747 7.896242 2.833252 4.290264 2.166071 5.299341 1.108967 6.707915 2.147543 7.824819 10.261726 11.446767 2.631815 3.111423 4.510249 4.797089 3.088704 5.206183 5.453684 0.000000 3.795372 2.960829 8.881178 7.661938 2.746822 4.178515 2.152949 5.149418 1.108281 6.553823 2.163196 7.638381 10.084987 11.299079 3.086762 2.445079 4.753701 4.355855 2.599585 5.349350 4.999535 1.782290 0.000000 5.415043 8.308431 2.566764 3.217371 4.267036 2.834228 5.334849 2.199950 6.731095 1.106705 7.907530 2.144319 4.009648 4.797306 4.465822 4.789776 2.623278 3.166777 5.468812 2.542155 3.103143 6.901764 6.985344 0.000000 5.850545 7.827965 2.674555 3.133132 4.233774 2.793144 5.271103 2.191998 6.647510 1.108644 7.788760 2.137796 4.073146 4.912249 4.779491 4.423957 3.117744 2.568667 5.137068 3.100483 2.558570 7.053662 6.685871 1.764291 0.000000 2.798376 2.432644 10.272217 9.593951 4.286523 5.342053 2.824980 6.742588 2.194744 7.885134 1.099547 9.244801 11.653649 12.645352 4.540578 4.735297 5.299223 5.455327 3.014087 6.918764 7.038947 2.577414 3.096184 7.916345 7.966627 0.000000 4.220304 2.425759 11.021281 9.999537 4.758395 6.096236 3.539001 7.312556 2.193052 8.632836 1.099641 9.857327 12.312219 13.439814 4.941341 4.829525 6.329732 6.230415 3.818059 7.445975 7.361239 2.486370 2.527691 8.856720 8.739798 1.814365 0.000000 9.423784 12.046642 2.121195 2.706339 7.665448 6.539622 9.059418 5.140658 10.220108 4.120417 11.602676 2.718235 1.105118 2.200824 7.608570 7.775701 6.681025 6.890617 9.304256 5.031975 5.307687 10.235897 10.194408 4.270199 4.651612 11.795040 12.412990 0.000000 9.699236 11.754209 2.121665 2.684866 7.699960 6.541607 9.061750 5.174463 10.227736 4.100194 11.573650 2.702886 1.105198 2.201091 7.866635 7.625506 6.891138 6.635530 9.134925 5.397399 5.071425 10.413861 10.066624 4.574698 4.250256 11.867900 12.394680 1.788736 0.000000 11.246469 13.731279 3.398712 4.886967 9.664560 8.355813 10.944840 7.116569 12.228775 5.797765 13.518996 4.589348 2.165777 1.105350 9.778256 9.781733 8.432357 8.457041 11.001178 7.248746 7.280610 12.375712 12.213838 5.837616 5.930933 13.665759 14.406702 2.551397 2.550456 0.000000 10.003307 12.818445 2.679883 4.672223 8.774318 7.387154 9.951864 6.317963 11.311374 4.905657 12.533467 4.010728 2.178807 1.103438 8.869174 9.077113 7.262400 7.535565 10.020504 6.427591 6.737300 11.436381 11.443712 4.644434 5.104683 12.558331 13.467013 2.549336 3.115096 1.790927 0.000000 10.260801 12.541507 2.678188 4.658906 8.802381 7.386587 9.951665 6.343519 11.316111 4.886391 12.504285 3.998668 2.178313 1.103385 9.089663 8.946820 7.453720 7.300466 9.860958 6.715892 6.551013 11.593951 11.327984 4.923428 4.739121 12.624377 13.447928 3.114492 2.550183 1.791008 1.789349 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18Cl2O2</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="Cl"
                                 id="a1"
                                 x3="2.773445"
                                 y3="2.024946"
                                 z3="0.015623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="5.38494"
                                 y3="-1.167919"
                                 z3="-1.171728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.890221"
                                 y3="0.131721"
                                 z3="-0.490289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.976015"
                                 y3="-1.088496"
                                 z3="1.271982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.259195"
                                 y3="-0.226948"
                                 z3="0.794315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.050852"
                                 y3="0.148236"
                                 z3="-0.088885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.626063"
                                 y3="0.109454"
                                 z3="0.189869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.288472"
                                 y3="-0.27037"
                                 z3="0.554628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.812679"
                                 y3="-0.373211"
                                 z3="1.034189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.496528"
                                 y3="0.099645"
                                 z3="-0.326346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.188556"
                                 y3="-0.141085"
                                 z3="0.413235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.820612"
                                 y3="-0.361996"
                                 z3="0.26295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.25796"
                                 y3="-0.268871"
                                 z3="-0.033273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.248686"
                                 y3="0.356757"
                                 z3="-1.009462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.169325"
                                 y3="0.255614"
                                 z3="1.787537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.248929"
                                 y3="-1.324295"
                                 z3="0.973519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.060435"
                                 y3="1.240627"
                                 z3="-0.269739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.157312"
                                 y3="-0.33877"
                                 z3="-1.080712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.714463"
                                 y3="-0.235525"
                                 z3="-0.854242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.395692"
                                 y3="0.21283"
                                 z3="1.545062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.298064"
                                 y3="-1.360828"
                                 z3="0.744834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.788502"
                                 y3="0.139237"
                                 z3="2.017358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.677004"
                                 y3="-1.455648"
                                 z3="1.229661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.552618"
                                 y3="1.191842"
                                 z3="-0.495921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.398844"
                                 y3="-0.353322"
                                 z3="-1.333506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.335773"
                                 y3="0.903448"
                                 z3="0.102939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.002885"
                                 y3="-0.478833"
                                 z3="1.070504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.39683"
                                 y3="0.091003"
                                 z3="1.002339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.311131"
                                 y3="-1.372733"
                                 z3="-0.022215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-8.281047"
                                 y3="0.090218"
                                 z3="-0.717939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-7.160889"
                                 y3="1.456697"
                                 z3="-1.010175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-7.072703"
                                 y3="-0.00649"
                                 z3="-2.03637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 18 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">223.01179999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18Cl2O2/c1-2-14-10(13)6-4-3-5-9(12)7-8-11/h9H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,6,8,5,10,9,11,7,12,2,1,4,3/CRV:10.3,13.1/rA:32ClClOO1CCCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s7;s8;s2s9;s3s4s10;s3;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3465472 0.1148538 0.1125399</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= 8256 NPrTT= 39686 LenC2= 6594 LenP2D= 20443.</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= 192 RedAO= T EigKep= 1.78D-03 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 178 178 178 178 178 MxSgAt= 32 MxSgA2= 32.</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">-1461.25289950310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.23074658096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.022152922140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.44459562695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213849045992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.14837123288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.296224394070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.54537857429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.397007341415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57508171140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029703137107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57636744754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001285736143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644225906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074811519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57645011541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007856352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644361065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006504761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644367287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644370268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644379251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644381751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644381801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644381806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1461.57644381804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-1461.57644382</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">1.456224242174e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.525438384732e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.569506016215e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   939524096 MDV=   767739611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739611 LenY=   767702306</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=  18528 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523580 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=175256625.</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= 18528 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.27D-15 1.01D-09 XBig12= 1.35D+02 3.46D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 8.27D-15 1.01D-09 XBig12= 3.11D+01 9.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.27D-15 1.01D-09 XBig12= 1.37D-01 3.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.27D-15 1.01D-09 XBig12= 6.38D-05 6.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 8.27D-15 1.01D-09 XBig12= 4.12D-09 5.92D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.27D-15 1.01D-09 XBig12= 2.90D-13 5.99D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.27D-15 1.01D-09 XBig12= 1.75D-16 1.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 435 with 99 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 132.59 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">165.522 -2.640 117.767 1.625 -2.404 114.483</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.024 -2.603 217.853 -1.011 -10.127 208.595</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">PT1293.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T12:25:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-100.68704 -100.68203 -18.80233 -18.75911 -10.02647 -9.96915 -9.96105 -9.95639 -9.92806 -9.91460 -9.91305 -9.90007 -9.89981 -9.89677 -9.16574 -9.16084 -6.99129 -6.98591 -6.97809 -6.97771 -6.97345 -6.97314 -1.00394 -0.92688 -0.79361 -0.76224 -0.73573 -0.70873 -0.69585 -0.68032 -0.63081 -0.58855 -0.56262 -0.53205 -0.52896 -0.50085 -0.45000 -0.44390 -0.44087 -0.43104 -0.42386 -0.40451 -0.40136 -0.39431 -0.37252 -0.37053 -0.35765 -0.35127 -0.34928 -0.34575 -0.33049 -0.32511 -0.31543 -0.30765 -0.30643 -0.30231 -0.29461 -0.28989 -0.25795 -0.25565 -0.25457 -0.25023 -0.24865 -0.22561</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.04376 -0.03489 -0.02886 0.05395 0.07449 0.08172 0.08860 0.09076 0.09968 0.10577 0.10972 0.12920 0.13509 0.14186 0.14510 0.15546 0.15684 0.16106 0.16431 0.17058 0.17526 0.17905 0.18402 0.18724 0.19544 0.19892 0.20570 0.20768 0.22648 0.23019 0.23852 0.24753 0.25372 0.26287 0.26906 0.27840 0.28086 0.29462 0.29832 0.30055 0.31137 0.31439 0.32824 0.33712 0.35761 0.35897 0.37335 0.38750 0.40155 0.40529 0.42481 0.43666 0.45145 0.45357 0.46050 0.48009 0.48849 0.49881 0.50559 0.51836 0.54329 0.60933 0.62428 0.63418 0.68598 0.68941 0.70250 0.71853 0.74165 0.74773 0.77193 0.80408 0.82492 0.83525 0.84117 0.86606 0.87500 0.89837 0.90795 0.93216 0.94451 0.95793 0.96735 0.98940 0.99966 1.01864 1.02565 1.06230 1.06694 1.07889 1.08149 1.09527 1.10757 1.13621 1.15407 1.16939 1.17706 1.20027 1.21508 1.22464 1.25735 1.29212 1.38744 1.49778 1.64588 1.73003 5.90186 5.91070 5.91326 5.93046 5.94430 5.95683 8.65583 8.69790 22.39737 22.46343 22.49000 22.53999 22.56857 22.61095 22.61721 22.63707 22.66808 22.67651 41.50752 41.54142 217.52885 217.57166</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.106109 -0.081388 -0.265420 -0.241820 -0.349418 -0.354524 -0.310686 -0.375383 -0.342430 -0.519567 -0.586547 0.237577 -0.226579 -0.672295 0.227857 0.199237 0.220301 0.190595 0.283020 0.215875 0.217993 0.236785 0.231858 0.250327 0.244707 0.282466 0.268070 0.227326 0.227110 0.211325 0.230059 0.229677</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.106109 -0.081388 -0.265420 -0.241820 0.077677 0.056372 -0.027666 0.058485 0.126214 -0.024533 -0.036011 0.237577 0.227857 -0.001234</array>
                     </list>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.15019138e-01 -9.35699355e-02 3.58017729e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65522043e+02 -2.64012149e+00 1.17767180e+02 1.62540688e+00 -2.40408286e+00 1.14483145e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.6180 -4.4500 -2.2368 -0.0015 -0.0010 0.0017 9.1926 19.4102 37.4619</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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|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="90">4.4213 19.1384 37.4451 45.5334 51.6813 56.1997 78.9651 91.6373 119.2636 135.4292 153.4164 177.1348 193.3480 223.8573 248.2050 289.0284 319.3577 354.4280 363.1905 438.0566 442.6138 518.4424 545.8405 553.3190 604.7587 680.5974 726.7575 776.3829 799.0024 812.5476 831.4623 890.5684 907.6034 942.3554 990.0296 1009.6934 1025.1515 1055.1695 1058.2291 1088.4902 1098.1591 1110.2464 1114.6371 1125.8590 1133.4175 1136.4421 1143.7346 1184.9348 1224.4575 1238.3029 1248.6393 1265.3573 1278.9454 1288.7208 1290.5220 1313.6742 1320.7415 1351.8048 1362.9421 1368.9230 1372.0877 1400.6245 1424.1011 1440.7256 1446.4506 1446.4881 1463.2963 1466.0339 1474.3100 1482.5269 1487.2915 1639.2343 2955.6677 2967.9331 2980.2691 2985.2908 2993.7461 2995.7153 3008.7548 3014.0122 3026.9938 3035.5836 3040.3649 3062.8623 3063.9683 3066.9726 3070.9207 3092.3483 3107.0927 3148.0098</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.8687 5.7875 4.2034 5.8293 2.9099 2.3829 2.9975 4.1158 3.4708 2.9604 1.9603 3.7353 3.3313 3.9089 1.3005 4.5278 3.1070 3.3087 3.3842 3.4773 3.4753 2.6880 3.2561 3.1471 4.8655 5.7655 1.1183 1.3385 1.0977 3.5765 1.6327 1.5530 6.0987 1.8507 2.3979 2.6618 2.3507 2.6613 2.1057 2.5627 2.1981 2.0333 2.1582 1.2130 2.6985 1.4803 1.3612 1.3100 1.3422 1.3147 1.1362 1.2324 1.2584 1.1012 1.1357 1.1567 1.3430 1.3731 1.5270 1.7642 1.6784 1.2682 1.0841 1.0854 1.0844 1.0896 1.0402 1.0754 1.0577 1.0971 1.0711 9.6802 1.0623 1.0625 1.0597 1.0620 1.0603 1.0359 1.0581 1.0922 1.0982 1.0969 1.0998 1.0988 1.0625 1.1066 1.0891 1.0986 1.1025 1.1114</array>
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