<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029836</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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="2.4613"
                        y3="-2.4825"
                        z3="0.0571"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.5798"
                        y3="-2.4226"
                        z3="-0.0686"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.0314"
                        y3="1.3463"
                        z3="-0.6707"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.9652"
                        y3="1.3775"
                        z3="0.6774"/>
                  <atom elementType="O" id="a5" x3="3.1445" y3="0.1875" z3="0.9786"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.1342"
                        y3="0.2820"
                        z3="-0.9763"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2952"
                        y3="-0.9826"
                        z3="-0.7037"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3432"
                        y3="-1.0323"
                        z3="0.6966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8295"
                        y3="-0.9973"
                        z3="-0.7037"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8763"
                        y3="-0.9732"
                        z3="0.6986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.4284"
                        y3="0.2142"
                        z3="-0.0136"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4168"
                        y3="0.2691"
                        z3="0.0151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5111"
                        y3="2.5793"
                        z3="-0.1255"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3857"
                        y3="2.6348"
                        z3="0.1388"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.0497"
                        y3="-0.0828"
                        z3="-1.2270"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.0564"
                        y3="-1.8347"
                        z3="-1.2979"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.0332"
                        y3="-1.9438"
                        z3="1.2210"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.0401"
                        y3="-0.1932"
                        z3="1.2902"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2020"
                        y3="-1.0077"
                        z3="-1.7338"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.2479"
                        y3="-0.9739"
                        z3="1.7290"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.1253"
                        y3="3.3960"
                        z3="-0.7415"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6046"
                        y3="2.6055"
                        z3="-0.1517"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.1446"
                        y3="2.7081"
                        z3="0.8974"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.4767"
                        y3="2.7131"
                        z3="0.1662"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.0142"
                        y3="2.7510"
                        z3="-0.8838"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.9610"
                        y3="3.4289"
                        z3="0.7584"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.98919999999987</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/C8H12Cl2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26ClClOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s3;s4;s7;s7;s8;s8;s9;s10;s13;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-28107.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=000029836.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000029836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">9 10 11 13 12 14 11 12 8 9 15 16 10 17 18 11 19 12 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7843 1.7845 1.3679 1.431 1.3679 1.431 1.2239 1.2238 1.5398 1.5344 1.0966 1.0967 1.5342 1.0963 1.097 1.5174 1.0954 1.5174 1.0954 1.0933 1.0941 1.0942 1.0941 1.0942 1.0931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">11 12 8 8 8 9 9 15 7 7 7 10 10 17 1 1 1 7 7 11 2 2 2 8 8 12 3 3 5 4 4 6 3 3 3 21 21 22 4 4 4 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 14 9 15 16 15 16 16 10 17 18 17 18 18 7 11 19 11 19 19 8 12 20 12 20 20 5 9 9 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.6469 115.6389 114.4741 109.2734 109.5561 108.8067 108.2484 106.15 114.4717 110.1575 108.8172 108.2978 108.6014 106.1605 111.2257 109.3224 105.8216 112.7685 109.8844 107.5191 111.2291 109.3224 105.6747 112.7603 109.889 107.6621 125.2612 109.1327 125.604 125.2551 109.1289 125.614 108.1015 110.2763 110.2016 108.7413 108.6991 110.7523 110.2709 110.2002 108.106 110.7537 108.7372 108.7043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">13 13 11 11 11 14 14 12 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 7 7 19 19 2 2 8 8 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 11 13 13 13 12 12 14 14 14 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 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">5 9 21 22 23 6 10 24 25 26 10 17 18 10 17 18 10 17 18 1 11 19 1 11 19 1 11 19 2 12 20 2 12 20 2 12 20 3 5 3 5 3 5 4 6 4 6 4 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-0.0098 179.4869 179.8532 61.0947 -61.4825 -0.0071 179.4953 61.0783 -61.496 179.8314 178.1757 -59.5128 56.4841 55.8727 178.1842 -65.819 -60.0347 62.2768 178.2737 60.4974 -62.7308 177.3375 -176.9461 59.8257 -60.1059 -62.0048 174.767 54.8354 65.5376 -57.687 -177.798 -57.7798 178.9955 58.8845 -172.6526 64.1227 -55.9882 174.9197 -5.5857 -60.8 118.6945 60.4852 -120.0203 174.9061 -5.5937 -60.8151 118.6852 60.5685 -119.9312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 33224 LenC2= 6093 LenP2D= 19542.</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= 180 RedAO= T EigKep= 2.87D-03 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 128</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="72">0.00179 0.00279 0.00399 0.00487 0.00624 0.01281 0.01283 0.01917 0.02112 0.02679 0.03125 0.03403 0.03955 0.04290 0.04628 0.04733 0.04784 0.05632 0.06346 0.08726 0.08844 0.10245 0.10310 0.10595 0.10768 0.10813 0.11205 0.12462 0.12569 0.14042 0.15479 0.16001 0.16003 0.16019 0.16103 0.16281 0.18347 0.19601 0.20906 0.22319 0.23503 0.24484 0.24999 0.25020 0.25359 0.26730 0.26936 0.27419 0.28709 0.29079 0.29582 0.30945 0.31882 0.33803 0.34013 0.34048 0.34093 0.34198 0.34297 0.34334 0.34336 0.34340 0.34400 0.34447 0.35091 0.35753 0.38004 0.40867 0.50135 0.51408 0.91160 0.93725</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.41905668D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202662 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000116 0.00000029 0.00000029</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="118">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="118">3.63172 3.63116 2.62871 2.80691 2.62884 2.80714 2.36599 2.36587 2.91795 2.88797 2.09300 2.08859 2.88836 2.08857 2.09303 2.88651 2.07765 2.88664 2.07755 2.07543 2.08375 2.08377 2.08377 2.08379 2.07543 2.01944 2.01931 2.01272 1.90962 1.90654 1.87800 1.88644 1.86485 2.01286 1.90626 1.90973 1.88635 1.87802 1.86496 1.93167 1.84419 1.79350 2.02133 1.94942 1.90723 1.93162 1.84424 1.79382 2.02141 1.94915 1.90715 2.15433 1.91290 2.21588 2.15420 1.91272 2.21621 1.82751 1.91804 1.92212 1.94246 1.94387 1.90866 1.91789 1.92232 1.82757 1.90853 1.94249 1.94387 0.04800 -3.10488 -3.13506 1.06029 -1.04348 0.04786 -3.10399 1.06097 -1.04267 -3.13438 3.12762 -1.02778 1.00809 1.00829 3.13607 -1.11124 -1.02754 1.10024 3.13611 1.01761 -1.08040 3.00452 -3.12925 1.05593 -1.14234 -1.12117 3.06400 0.86573 1.01442 -1.08367 3.00154 -1.12403 3.06106 0.86308 -3.13219 1.05290 -1.14508 1.60704 -1.54635 -2.53135 0.59845 -0.31183 2.81797 1.61411 -1.53820 -2.52424 0.60663 -0.30510 2.82577</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="118">0.00001 0.00005 0.00003 -0.00007 0.00002 -0.00009 -0.00002 0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00006 0.00003 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00011 -0.00001 -0.00005 -0.00004 -0.00002 0.00001 -0.00006 0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00009 -0.00004 -0.00004 0.00005 0.00001 -0.00002 -0.00011 0.00003 0.00005 -0.00005 -0.00003 0.00008 0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="118">-0.00003 -0.00007 -0.00002 0.00009 0.00003 0.00009 0.00002 0.00002 -0.00005 0.00006 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 -0.00005 0.00004 0.00002 -0.00010 0.00005 -0.00007 0.00006 -0.00016 0.00009 -0.00005 0.00001 -0.00001 0.00014 -0.00009 0.00007 0.00000 0.00028 -0.00006 -0.00022 -0.00005 0.00003 0.00007 -0.00013 0.00005 0.00006 -0.00006 0.00008 -0.00002 0.00004 0.00011 -0.00015 -0.00005 -0.00003 -0.00002 0.00004 0.00007 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 0.00005 0.00007 -0.00005 0.00032 0.00008 0.00007 0.00012 0.00002 0.00018 0.00000 0.00007 0.00003 0.00105 0.00102 0.00122 0.00094 0.00091 0.00111 0.00091 0.00088 0.00108 -0.00082 -0.00105 -0.00092 -0.00073 -0.00096 -0.00082 -0.00067 -0.00089 -0.00076 0.00087 0.00097 0.00096 0.00086 0.00095 0.00094 0.00069 0.00079 0.00078 -0.00194 -0.00155 -0.00182 -0.00143 -0.00188 -0.00149 -0.00088 -0.00072 -0.00101 -0.00085 -0.00100 -0.00084</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="118">0.00024 0.00042 0.00002 -0.00029 -0.00008 -0.00032 0.00000 0.00002 0.00004 -0.00006 0.00002 0.00008 -0.00018 0.00007 0.00000 -0.00004 -0.00006 -0.00007 -0.00003 0.00004 0.00000 0.00003 0.00000 0.00002 0.00004 0.00015 0.00015 0.00031 0.00000 -0.00012 -0.00005 0.00005 -0.00023 0.00008 0.00004 -0.00004 0.00021 -0.00001 -0.00031 0.00017 -0.00029 -0.00011 0.00002 0.00000 0.00018 0.00020 -0.00035 -0.00021 0.00003 0.00017 0.00011 -0.00005 -0.00017 0.00022 -0.00001 -0.00011 0.00012 0.00011 0.00011 0.00006 -0.00011 -0.00019 0.00003 0.00010 0.00006 0.00010 0.00005 -0.00012 -0.00018 0.00000 -0.00016 -0.00027 -0.00026 -0.00040 0.00022 -0.00002 -0.00004 -0.00020 -0.00007 -0.00223 -0.00188 -0.00225 -0.00238 -0.00203 -0.00239 -0.00203 -0.00168 -0.00205 -0.00122 -0.00099 -0.00125 -0.00105 -0.00082 -0.00109 -0.00132 -0.00109 -0.00136 0.00051 0.00079 0.00047 0.00025 0.00053 0.00021 0.00051 0.00079 0.00047 0.00316 0.00299 0.00318 0.00300 0.00334 0.00317 0.00003 -0.00023 0.00004 -0.00022 0.00038 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="118">0.00021 0.00035 -0.00001 -0.00020 -0.00005 -0.00023 0.00003 0.00004 -0.00001 0.00000 0.00005 0.00005 -0.00019 0.00007 -0.00001 0.00002 -0.00004 -0.00008 -0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00010 0.00010 0.00035 0.00002 -0.00021 0.00000 -0.00002 -0.00017 -0.00008 0.00013 -0.00009 0.00021 -0.00002 -0.00016 0.00008 -0.00021 -0.00011 0.00029 -0.00007 -0.00004 0.00015 -0.00032 -0.00013 -0.00011 0.00022 0.00016 -0.00011 -0.00009 0.00020 0.00002 0.00000 -0.00003 0.00007 0.00008 0.00004 -0.00006 -0.00013 0.00000 0.00008 0.00004 0.00005 0.00002 -0.00007 -0.00011 -0.00004 0.00016 -0.00019 -0.00019 -0.00028 0.00024 0.00016 -0.00003 -0.00013 -0.00005 -0.00118 -0.00086 -0.00103 -0.00144 -0.00112 -0.00129 -0.00112 -0.00080 -0.00097 -0.00204 -0.00204 -0.00217 -0.00179 -0.00178 -0.00191 -0.00199 -0.00198 -0.00212 0.00138 0.00176 0.00143 0.00110 0.00148 0.00115 0.00120 0.00158 0.00125 0.00122 0.00144 0.00136 0.00157 0.00147 0.00168 -0.00086 -0.00095 -0.00098 -0.00106 -0.00062 -0.00071</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="118">3.63193 3.63152 2.62871 2.80670 2.62879 2.80690 2.36601 2.36591 2.91794 2.88798 2.09304 2.08864 2.88817 2.08864 2.09302 2.88653 2.07761 2.88656 2.07753 2.07547 2.08376 2.08380 2.08378 2.08381 2.07546 2.01954 2.01941 2.01307 1.90964 1.90633 1.87800 1.88642 1.86468 2.01278 1.90640 1.90964 1.88656 1.87800 1.86479 1.93175 1.84397 1.79339 2.02162 1.94935 1.90720 1.93177 1.84392 1.79369 2.02131 1.94936 1.90731 2.15423 1.91282 2.21608 2.15422 1.91273 2.21619 1.82758 1.91812 1.92216 1.94240 1.94374 1.90866 1.91797 1.92235 1.82763 1.90854 1.94242 1.94376 0.04795 -3.10472 -3.13525 1.06009 -1.04376 0.04810 -3.10384 1.06093 -1.04280 -3.13443 3.12644 -1.02864 1.00706 1.00685 3.13496 -1.11253 -1.02867 1.09944 3.13514 1.01557 -1.08243 3.00235 -3.13103 1.05415 -1.14425 -1.12317 3.06202 0.86362 1.01581 -1.08191 3.00297 -1.12293 3.06254 0.86424 -3.13099 1.05447 -1.14383 1.60826 -1.54491 -2.53000 0.60002 -0.31036 2.81965 1.61326 -1.53915 -2.52522 0.60556 -0.30572 2.82506</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">0.000112 0.000030 0.007318 0.002026</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">-4.990841e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">9 10 11 13 12 14 11 12 8 9 15 16 10 17 18 11 19 12 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.9218 1.9215 1.3911 1.4854 1.3911 1.4855 1.252 1.252 1.5441 1.5283 1.1076 1.1052 1.5285 1.1052 1.1076 1.5275 1.0994 1.5275 1.0994 1.0983 1.1027 1.1027 1.1027 1.1027 1.0983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">11 12 8 8 8 9 9 15 7 7 7 10 10 17 1 1 1 7 7 11 2 2 2 8 8 12 3 3 5 4 4 6 3 3 3 21 21 22 4 4 4 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">13 14 9 15 16 15 16 16 10 17 18 17 18 18 7 11 19 11 19 19 8 12 20 12 20 20 5 9 9 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.7056 115.698 115.3204 109.4131 109.2367 107.6015 108.0851 106.848 115.3283 109.2209 109.4194 108.08 107.6024 106.8542 110.6764 105.6642 102.7602 115.8136 111.6933 109.2765 110.6739 105.667 102.7784 115.8183 111.6779 109.2714 123.4342 109.6013 126.9608 123.4264 109.591 126.9796 104.7089 109.8956 110.1294 111.2948 111.3755 109.3582 109.8872 110.1406 104.7123 109.3505 111.2967 111.3756</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">13 13 11 11 11 14 14 12 12 12 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 7 7 19 19 2 2 8 8 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">11 11 13 13 13 12 12 14 14 14 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 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="48">5 9 21 22 23 6 10 24 25 26 10 17 18 10 17 18 10 17 18 1 11 19 1 11 19 1 11 19 2 12 20 2 12 20 2 12 20 3 5 3 5 3 5 4 6 4 6 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="48">2.7501 -177.8967 -179.6258 60.75 -59.7871 2.7422 -177.8457 60.7889 -59.7403 -179.587 179.1994 -58.8874 57.7592 57.7706 179.6838 -63.6696 -58.874 63.0392 179.6858 58.305 -61.9022 172.1463 -179.2925 60.5003 -65.4512 -64.2384 175.5544 49.6029 58.1223 -62.09 171.9754 -64.402 175.3858 49.4511 -179.4612 60.3266 -65.6081 92.0763 -88.5992 -145.0358 34.2886 -17.8666 161.4578 92.4818 -88.1325 -144.6285 34.7573 -17.4812</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.4613"
                                 y3="-2.4825"
                                 z3="0.0571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.5798"
                                 y3="-2.4226"
                                 z3="-0.0686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.0314"
                                 y3="1.3463"
                                 z3="-0.6707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.9652"
                                 y3="1.3775"
                                 z3="0.6774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.1445" y3="0.1875" z3="0.9786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.1342"
                                 y3="0.2820"
                                 z3="-0.9763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.2952"
                                 y3="-0.9826"
                                 z3="-0.7037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3432"
                                 y3="-1.0323"
                                 z3="0.6966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8295"
                                 y3="-0.9973"
                                 z3="-0.7037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8763"
                                 y3="-0.9732"
                                 z3="0.6986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.4284"
                                 y3="0.2142"
                                 z3="-0.0136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.4168"
                                 y3="0.2691"
                                 z3="0.0151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.5111"
                                 y3="2.5793"
                                 z3="-0.1255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3857"
                                 y3="2.6348"
                                 z3="0.1388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.0497"
                                 y3="-0.0828"
                                 z3="-1.2270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.0564"
                                 y3="-1.8347"
                                 z3="-1.2979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.0332"
                                 y3="-1.9438"
                                 z3="1.2210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.0401"
                                 y3="-0.1932"
                                 z3="1.2902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.2020"
                                 y3="-1.0077"
                                 z3="-1.7338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.2479"
                                 y3="-0.9739"
                                 z3="1.7290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.1253"
                                 y3="3.3960"
                                 z3="-0.7415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.6046"
                                 y3="2.6055"
                                 z3="-0.1517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.1446"
                                 y3="2.7081"
                                 z3="0.8974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.4767"
                                 y3="2.7131"
                                 z3="0.1662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.0142"
                                 y3="2.7510"
                                 z3="-0.8838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.9610"
                                 y3="3.4289"
                                 z3="0.7584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26ClClOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.043023 0.000000 3.920997 5.985841 0.000000 5.905783 3.921098 4.217957 0.000000 2.905998 6.377841 2.302607 5.255079 0.000000 6.326136 2.906224 5.282949 2.302478 6.576674 0.000000 2.742354 3.277587 2.905040 3.547805 3.509669 3.665284 0.000000 3.221376 2.742416 3.628495 2.904890 3.705602 3.509367 1.539761 0.000000 1.784323 4.677260 2.352512 4.684748 2.441948 5.133151 1.534370 2.585090 0.000000 4.637271 1.784452 4.746070 2.352476 5.160819 2.441952 2.584946 1.534240 3.962320 0.000000 2.697827 5.660195 1.367860 4.597224 1.223917 5.645698 2.541478 3.120883 1.517449 4.521901 0.000000 5.600797 2.697929 4.627868 1.367894 5.644736 1.223807 3.072193 2.541240 4.489043 1.517439 4.845596 0.000000 5.065337 7.137192 1.430959 4.703853 2.709417 6.153930 4.234579 4.676166 3.686592 5.705145 2.369190 5.444354 0.000000 7.048889 5.065371 4.671862 1.430983 6.105543 2.709127 4.580678 4.234450 5.627599 3.686533 5.390556 2.369136 4.904242 0.000000 3.703052 3.635651 2.585106 3.070563 3.891098 3.116098 1.096558 2.165163 2.154425 2.799503 2.775163 2.696258 3.854578 3.835056 0.000000 2.931635 2.867813 3.856300 4.226530 4.417862 3.749226 1.096709 2.168901 2.147308 2.835530 3.467225 3.423658 5.239272 5.240818 1.753347 0.000000 2.804887 2.894389 4.320400 3.880613 3.833924 4.404374 2.176286 1.096325 2.840772 2.147553 3.498668 3.468814 5.361432 5.260132 3.075109 2.521368 0.000000 3.552976 3.698708 3.190684 2.619895 3.143140 3.929252 2.159598 1.096982 2.797171 2.151971 2.751335 2.806414 3.974519 3.899719 2.521220 3.066284 1.753500 0.000000 2.334437 5.257418 2.588552 5.372953 3.110293 5.541856 2.167400 3.519303 1.095432 4.748715 2.122118 5.101194 3.943189 6.149913 2.486451 2.444240 3.821419 3.805496 0.000000 5.219932 2.332435 5.427181 2.591305 5.566860 3.111505 3.519299 2.167289 4.748028 1.095359 5.129914 2.123918 6.221936 3.945940 3.789997 3.834811 2.470560 2.457027 5.638593 0.000000 5.942005 7.513113 2.053071 4.777008 3.780474 6.116737 4.745823 5.269864 4.403409 6.097262 3.278042 5.566024 1.093296 4.658699 4.131390 5.694701 6.084734 4.621495 4.514766 6.657648 0.000000 5.219049 7.970916 2.080842 5.763511 2.708504 7.175656 4.912361 5.434917 4.054115 6.600785 2.668489 6.460948 1.094128 5.997411 4.662310 5.867885 5.984482 4.755781 4.186352 7.113430 1.777943 0.000000 5.267706 7.041107 2.079964 4.325431 2.712898 6.104297 4.427761 4.496672 4.048802 5.455193 2.670206 5.247242 1.094183 4.593960 4.137288 5.504614 5.146621 3.605656 4.553425 5.791609 1.777519 1.800760 0.000000 7.890881 5.218714 5.736524 2.080814 7.132947 2.707925 5.351837 4.912043 6.532959 4.053830 6.414595 2.668212 5.996394 1.094149 4.637067 5.875757 5.887021 4.698706 7.049964 4.188826 5.716002 7.089249 5.668659 0.000000 6.950174 5.267883 4.287828 2.079964 6.054110 2.712732 4.393806 4.427557 5.371798 4.048786 5.189345 2.670194 4.591605 1.094178 3.465179 5.003309 5.513229 4.196992 5.711976 4.555899 4.191865 5.668161 4.524393 1.800789 0.000000 7.415741 5.941961 4.724278 2.053003 6.051553 3.780021 5.166189 4.745883 6.008067 4.403321 5.495190 3.277893 4.637109 1.093101 4.463958 5.963334 5.726807 4.172148 6.574576 4.517635 4.353002 5.699313 4.170710 1.777756 1.777414 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6251707 0.3624576 0.2484904</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.77802 -10.04531 -10.04525 -9.97852 -9.97806 -9.96305 -9.96294 -9.92033 -9.91992 -9.17754 -9.17684 -7.00339 -7.00268 -6.98924 -6.98895 -6.98854 -6.98825 -1.04950 -1.04937 -0.96792 -0.96786 -0.82174 -0.81067 -0.72749 -0.70994 -0.69369 -0.65117 -0.61209 -0.57215 -0.52771 -0.52054 -0.48885 -0.47668 -0.46049 -0.45323 -0.44561 -0.43521 -0.43008 -0.42065 -0.40299 -0.39283 -0.38734 -0.38108 -0.36903 -0.36163 -0.34640 -0.33229 -0.32252 -0.32009 -0.31795 -0.28065 -0.27965 -0.26278 -0.26136 -0.26093 -0.25928 -0.24568 -0.24447</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.05849 -0.05826 -0.00720 -0.00407 0.03529 0.06024 0.07107 0.07861 0.08578 0.11182 0.11771 0.13600 0.14093 0.14159 0.14598 0.15530 0.15710 0.16451 0.16905 0.17125 0.19111 0.19663 0.20089 0.20789 0.21187 0.21870 0.23180 0.24327 0.26287 0.26676 0.29464 0.30202 0.30890 0.31188 0.31371 0.33129 0.33208 0.33420 0.37006 0.38388 0.39640 0.40158 0.41756 0.44063 0.45359 0.46320 0.47125 0.47471 0.51922 0.52350 0.56101 0.58298 0.60402 0.61443 0.66280 0.66613 0.67858 0.69615 0.70309 0.70583 0.71216 0.72560 0.75742 0.77344 0.77558 0.81858 0.82315 0.84095 0.84422 0.86735 0.89141 0.90370 0.91838 0.92851 0.95641 0.98808 1.02782 1.02994 1.03652 1.05795 1.06040 1.08884 1.08992 1.14614 1.15909 1.17342 1.17770 1.27654 1.27665 1.30527 1.39952 1.65477 1.68370 1.70197 1.71370 5.90414 5.91299 5.91405 5.91653 5.92499 5.93167 8.70409 8.74590 22.35972 22.42352 22.49333 22.49459 22.53920 22.57507 22.63941 22.65146 41.49235 41.49692 41.52437 41.52974 217.59011 217.63537</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="180">0.74382 1.22405 0.97399 1.01154 1.08441 0.92561 1.80061 1.78818 1.79968 0.22735 0.22851 0.22751 0.89773 0.73851 0.88526 0.90742 0.64336 0.86768 0.74382 1.22405 0.97398 1.01157 1.08422 0.92536 1.79999 1.78885 1.79964 0.22742 0.22845 0.22752 0.88958 0.74704 0.88471 0.89513 0.65727 0.86641 1.13230 0.85937 0.94742 0.87031 1.24456 0.98588 1.22514 0.44147 0.11837 0.41684 1.13230 0.85937 0.94733 0.87110 1.24485 0.98542 1.22511 0.44149 0.11773 0.41641 1.13251 0.85914 0.97938 0.83803 1.02770 1.31716 1.04447 0.30284 0.43058 0.25350 1.13251 0.85914 0.97930 0.83851 1.02617 1.31857 1.04465 0.30239 0.43005 0.25380 1.17424 0.81421 0.72295 0.62282 0.82924 0.95777 0.89374 0.01001 0.22539 0.10439 1.17424 0.81421 0.72312 0.61973 0.82886 0.95893 0.89227 0.01065 0.22967 0.10148 1.17433 0.81392 0.71835 0.82250 0.90630 0.78103 0.93254 0.12380 0.07138 0.22523 1.17433 0.81392 0.71843 0.82303 0.90251 0.78530 0.93190 0.12203 0.07383 0.22467 1.17455 0.81396 0.80435 0.19621 0.79095 0.85741 0.82348 0.13629 0.00790 0.10490 1.17455 0.81395 0.80430 0.19773 0.78696 0.86189 0.82299 0.13971 0.00488 0.10465 1.17428 0.81435 0.75126 0.65901 0.95937 0.75821 0.95022 0.18292 0.09334 0.17414 1.17428 0.81435 0.75123 0.65928 0.96702 0.74968 0.95119 0.18727 0.08851 0.17473 0.51433 0.24014 0.51217 0.22627 0.51159 0.22418 0.51421 0.24322 0.51026 0.16935 0.51028 0.16966 0.51577 0.24745 0.51334 0.23950 0.51388 0.24366 0.51333 0.23952 0.51389 0.24386 0.51584 0.24740</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1405 5.1258 0.0151</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1278</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.8287 -87.7923 -97.7392</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4313 -13.3784 0.1990</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.3753 10.6611 0.7143 0.4313 -13.3784 0.1990</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.5126 147.0800 0.1421 1.0725 74.2592 0.2580 0.5454 22.0557 0.4536 1.9921</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3288.6195 -1782.4066 -303.4130 2.6258 -148.7712 -4.1655 -1.1612 -17.1873 0.0433 -778.2267 -608.5442 -358.5406 2.6439 7.6830 -0.5722</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.525925"
                                 y3="-2.230332"
                                 z3="0.021612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.59131"
                                 y3="-2.144387"
                                 z3="-0.057762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.625413"
                                 y3="0.817017"
                                 z3="-1.044803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.586468"
                                 y3="0.926994"
                                 z3="1.056494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.187636"
                                 y3="1.163715"
                                 z3="0.753647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.148533"
                                 y3="1.242098"
                                 z3="-0.74753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.262556"
                                 y3="-0.676649"
                                 z3="-0.730885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.278842"
                                 y3="-0.675628"
                                 z3="0.715202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.785391"
                                 y3="-0.690803"
                                 z3="-0.858651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.801552"
                                 y3="-0.642172"
                                 z3="0.843295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.513854"
                                 y3="0.513613"
                                 z3="-0.265431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.49066"
                                 y3="0.593363"
                                 z3="0.267118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.464174"
                                 y3="1.942998"
                                 z3="-0.560122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.388709"
                                 y3="2.086145"
                                 z3="0.588085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.109959"
                                 y3="0.219817"
                                 z3="-1.264067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.135002"
                                 y3="-1.557032"
                                 z3="-1.267933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.090064"
                                 y3="-1.574195"
                                 z3="1.242467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.12232"
                                 y3="0.202551"
                                 z3="1.257985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.104443"
                                 y3="-0.830458"
                                 z3="-1.901474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.12477"
                                 y3="-0.785603"
                                 z3="1.884266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.271122"
                                 y3="2.028331"
                                 z3="-1.300227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.862372"
                                 y3="1.710254"
                                 z3="0.441455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.865646"
                                 y3="2.867734"
                                 z3="-0.50968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.801116"
                                 y3="1.876907"
                                 z3="-0.412941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.758839"
                                 y3="2.990074"
                                 z3="0.542125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.187457"
                                 y3="2.192348"
                                 z3="1.334356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26ClClOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.118572 0.000000 3.410638 6.956422 0.000000 6.957086 3.415449 7.512574 0.000000 3.488534 5.868582 2.328481 5.786885 0.000000 5.873662 3.484267 5.797198 2.328401 4.589340 0.000000 2.846580 3.279010 3.693019 4.536671 3.049050 3.081431 0.000000 3.280989 2.846442 4.535286 3.691242 3.077041 3.051721 1.544112 0.000000 1.921823 4.680795 2.386180 5.928062 2.490088 4.384542 1.528250 2.595824 0.000000 4.682358 1.921528 5.928414 2.386139 4.379828 2.490300 2.596108 1.528454 3.970535 0.000000 2.758944 5.759409 1.391056 6.255582 1.252027 4.743517 2.588767 3.189842 1.527477 4.603026 0.000000 5.761914 2.758796 6.259193 1.391122 4.737981 1.251966 3.192043 2.589064 4.604459 1.527546 5.033401 0.000000 4.638092 8.169390 1.485351 8.273968 2.741513 6.652388 4.954321 5.565955 3.768541 6.921850 2.435925 7.132710 0.000000 8.170987 4.641677 8.276663 1.485472 6.642786 2.741291 5.568391 4.953237 6.922716 3.768584 7.130689 2.435982 8.928180 0.000000 3.821529 3.633419 3.789159 4.239248 3.200166 2.338301 1.107565 2.178956 2.141481 2.836457 2.822762 2.855136 4.938379 5.022087 0.000000 3.032621 2.800527 4.452708 4.846232 4.109002 3.487155 1.105236 2.174945 2.146106 2.841063 3.508421 3.539732 5.822681 5.900133 1.777029 0.000000 2.802575 3.034053 4.842333 4.450553 3.483519 4.111314 2.174732 1.105225 2.840636 2.146210 3.536589 3.508525 5.895152 5.821143 3.088883 2.520527 0.000000 3.636600 3.821400 4.236987 3.784247 2.333179 3.203048 2.179051 1.107585 2.836201 2.141684 2.852542 2.821740 5.018602 4.934174 2.532785 3.089111 1.777107 0.000000 2.415689 5.213040 2.400294 6.650165 3.321644 4.869792 2.187803 3.542742 1.099445 4.777658 2.156567 5.276839 3.880672 7.540922 2.532379 2.438114 3.807261 3.870156 0.000000 5.213989 2.415663 6.649243 2.398908 4.865694 3.322421 3.542628 2.187750 4.777231 1.099392 5.275034 2.156523 7.538864 3.879748 3.870702 3.806657 2.437062 2.533394 5.676274 0.000000 5.236370 8.987387 2.059340 9.231683 3.804450 7.481638 5.720733 6.494263 4.442859 7.858053 3.311751 8.047419 1.098272 9.842835 5.676976 6.487067 6.803444 6.032254 4.308367 8.529855 0.000000 4.600377 8.406239 2.130000 8.507331 2.747795 7.126404 5.313190 5.674457 4.113777 7.078367 2.728951 7.439417 1.102672 9.259876 5.463907 6.210548 5.848432 5.040634 4.421618 7.558515 1.817059 0.000000 5.297867 8.186444 2.132957 7.858332 2.704698 6.234549 5.059035 5.588607 4.136716 6.801994 2.725597 6.795498 1.102686 8.363632 4.835907 6.013208 6.087345 4.923447 4.326147 7.413698 1.817945 1.799411 0.000000 8.410932 4.602196 8.516396 2.130010 7.121252 2.747932 5.680010 5.314048 7.083351 4.113548 7.442386 2.729134 9.266695 1.102685 5.047506 5.856242 6.210807 5.462205 7.565204 4.419157 10.112378 9.702617 8.723752 0.000000 8.186687 5.299593 7.859242 2.133211 6.224219 2.704019 5.589010 5.057441 6.800700 4.137015 6.792031 2.725460 8.362372 1.102695 4.924529 6.089719 6.011413 4.831784 7.412538 4.327501 9.266035 8.716270 7.697664 1.799342 0.000000 8.987750 5.242637 9.231392 2.059488 7.469090 3.804245 6.496076 5.718665 7.857635 4.442971 8.042863 3.311867 9.838963 1.098270 6.035202 6.808601 6.484405 5.670877 8.531105 4.307046 10.786556 10.100928 9.263654 1.817088 1.817951 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7779827 0.2558003 0.2063600</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 6786 NPrTT= 33224 LenC2= 5915 LenP2D= 18677.</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= 180 RedAO= T EigKep= 3.07D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26.</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">-1531.83418744352</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.72523267241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.108954771108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.01242422422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.287191551812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.94632294690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.066101277322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.09812350984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.151800562938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13020409141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032080581575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13057178378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000367692370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13059161744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019833658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13080038933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208771891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13079985792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000531414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13080065242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000794506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13080073338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13080075595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13080075640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13080075649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.13080075652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1532.13080076</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">1.527706630662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.968806735601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.734547628283e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 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">5.52959648e-02 2.01664673e+00 5.92312089e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012041035 -0.032506272 0.013660825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013243513 -0.031855643 -0.014499883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013219310 -0.003966962 -0.018996299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013092116 -0.004679003 0.018993329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020522948 0.007170671 0.027593817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020172785 0.008271287 -0.027668107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007872423 -0.003218022 -0.000537457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007397718 0.000367240 0.000638405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011293960 0.018874845 -0.014243505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012100936 0.017840715 0.014414241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011806843 -0.015098937 -0.011170894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010887250 -0.015695178 0.011711545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005725940 0.023322355 0.005666246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004655422 0.023499119 -0.005603723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001316862 0.006464074 -0.003491261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001529895 -0.005224708 -0.002555611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001403403 -0.005333405 0.001547407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000944667 0.006072465 0.004446490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001351336 0.000986677 -0.005823076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001445594 0.000993164 0.005857618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003674343 0.000401698 -0.005485781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006327857 0.000541425 0.003851726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001767132 0.000742112 0.007388992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006287532 0.000847361 -0.003852482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001741310 0.000901140 -0.007392788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003764549 0.000281783 0.005550225</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.032506272</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011677572</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15186126181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15193148284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070221037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15193141403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000068817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188686015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044553879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188481587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002044281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188724598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002430109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188723032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188725875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188725889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188725896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188725898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15188725895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1532.15188726</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526763276432e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.873040006498e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.687641844446e+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=135772937.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117962 IEndB=      117962 NGot=   939524096 MDV=   806715940</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   806715940 LenY=   806683099</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=  16290 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-100.695084 -100.695056 -18.825319 -18.825273 -18.779533 -18.779433 -10.048181 -10.048089 -9.984092 -9.984022 -9.961655 -9.961613 -9.914822 -9.914727 -9.173564 -9.173536 -6.999484 -6.999459 -6.985788 -6.985765 -6.985430 -6.985405 -1.026843 -1.026733 -0.948765 -0.948544 -0.795018 -0.781719 -0.713687 -0.694469 -0.685837 -0.655041 -0.607839 -0.565207 -0.513080 -0.508305 -0.479237 -0.459405 -0.446981 -0.440484 -0.435503 -0.429308 -0.417582 -0.407678 -0.398769 -0.390138 -0.384475 -0.368004 -0.355151 -0.343847 -0.342271 -0.326504 -0.319894 -0.316151 -0.310952 -0.275341 -0.275238 -0.269938 -0.265536 -0.259082 -0.258104 -0.239843 -0.239807 -0.092636 -0.092047 -0.009254 -0.003813 0.032135 0.032653 0.085404 0.085667 0.091201 0.102328 0.119906 0.124954 0.134057 0.152657 0.155742 0.157634 0.161846 0.162048 0.173865 0.179076 0.183459 0.197153 0.214140 0.215087 0.217113 0.220968 0.228853 0.236627 0.251107 0.255814 0.268271 0.289191 0.292198 0.304779 0.312076 0.322724 0.339701 0.350362 0.357353 0.379013 0.384752 0.408355 0.415027 0.426144 0.433675 0.455622 0.478552 0.484002 0.506029 0.510165 0.540545 0.587539 0.616243 0.616316 0.675610 0.677045 0.685275 0.697363 0.698639 0.712130 0.715866 0.724670 0.733008 0.764045 0.796357 0.805596 0.824368 0.832089 0.838294 0.848882 0.849638 0.893764 0.920948 0.986330 0.997164 1.014863 1.015161 1.033072 1.034631 1.050217 1.058110 1.066509 1.075410 1.101640 1.151149 1.173442 1.192627 1.272190 1.298292 1.346278 1.356142 1.628611 1.639633 1.694147 1.700785 5.900523 5.907416 5.912617 5.923479 5.934470 5.941469 8.665238 8.725619 22.347235 22.388020 22.492170 22.493633 22.522789 22.565461 22.637667 22.654148 41.479675 41.483228 41.523972 41.529887 217.536831 217.601535</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2550.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 00:32:14 2017</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.024793 0.024969 -0.241649 -0.241122 -0.185316 -0.185082 -0.354747 -0.353157 -0.569383 -0.569963 0.290006 0.288409 -0.517101 -0.517538 0.245532 0.261563 0.264225 0.242570 0.320394 0.320059 0.236785 0.247153 0.242452 0.247149 0.242243 0.236755</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   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>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="180">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">0.74384 1.22402 0.97434 1.01182 1.08430 0.93283 1.79982 1.78840 1.79878 0.22788 0.22922 0.22804 0.88203 0.73187 0.86839 0.92801 0.71466 0.88728 0.74384 1.22402 0.97434 1.01181 1.08430 0.93283 1.79939 1.78904 1.79857 0.22792 0.22916 0.22806 0.87654 0.74015 0.86568 0.92000 0.72707 0.88276 1.13243 0.85925 0.95548 0.89086 1.06894 1.13897 1.20126 0.25547 0.34122 0.41102 1.13243 0.85925 0.95551 0.89081 1.07802 1.13015 1.20089 0.26603 0.33156 0.41045 1.13254 0.85914 0.97842 0.85198 1.19919 1.13221 1.04299 0.41761 0.34719 0.26586 1.13254 0.85914 0.97844 0.85185 1.18909 1.14171 1.04358 0.41393 0.34935 0.26730 1.17425 0.81424 0.72207 0.63164 0.83336 0.95738 0.88711 0.00589 0.22104 0.10760 1.17425 0.81424 0.72206 0.63174 0.83335 0.95739 0.88707 0.00448 0.22183 0.10804 1.17451 0.81388 0.72514 0.82798 0.89646 0.73524 0.90828 0.10508 0.08766 0.22571 1.17451 0.81388 0.72512 0.82811 0.89287 0.74107 0.90609 0.10441 0.08929 0.22482 1.17466 0.81400 0.80685 0.22386 0.78868 0.83786 0.80568 0.07053 0.05651 0.09263 1.17466 0.81400 0.80686 0.22392 0.78486 0.84314 0.80419 0.07569 0.05089 0.09317 1.17437 0.81432 0.75248 0.67635 0.86907 0.80162 0.95856 0.15664 0.11499 0.18550 1.17437 0.81432 0.75247 0.67636 0.87824 0.79040 0.96055 0.16031 0.11024 0.18665 0.50215 0.22927 0.50807 0.24295 0.50811 0.24307 0.50210 0.22905 0.50819 0.17492 0.50823 0.17492 0.51249 0.24758 0.50915 0.24304 0.50921 0.24568 0.50915 0.24303 0.50919 0.24565 0.51249 0.24761</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.055508 -0.055485 -0.254898 -0.255102 -0.227132 -0.226949 -0.354593 -0.354452 -0.499951 -0.500176 0.328758 0.328616 -0.503910 -0.503911 0.268582 0.248975 0.248826 0.268847 0.316889 0.316854 0.239926 0.247802 0.245117 0.247820 0.245158 0.239897</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">2.57686714e-02 1.32839790e+00 1.17416928e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0655 3.3765 0.0298</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3772</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.4504 -96.1130 -96.5571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2012 -5.8949 0.1013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.5898 -5.0729 -5.5169 -0.2012 -5.8949 0.1013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.8735 74.1250 0.8671 -2.6306 111.3180 0.5652 -0.2906 6.6853 1.2059 -16.0815</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3888.8629 -1395.2954 -367.1007 22.6079 220.7532 18.7760 -6.8574 248.1238 -8.2484 -852.5477 -831.2164 -297.3444 -2.2333 54.9021 8.2530</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">-1532.1518873</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.134E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.451E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.8732257,-3.7715517,-4.101674,-0.1496071,-4.3827282,0.0752945</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12Cl2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0257687 1.3283979 0.0117417</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="2.52592526"
                        y3="-2.2303317"
                        z3="0.02161165">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000599 -0.000001699 0.000007041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038969 -0.000037559 -0.000018984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000062289 0.000071141 0.000021143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000056185 0.000076873 -0.000018968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000066053 0.000002189 -0.000000972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000033289 0.000001465 0.000002581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000002660 0.000036327 0.000071046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000096484 -0.000008118 -0.000056797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000038484 0.000007618 -0.000041119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000054373 0.000045695 0.000046029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000076694 0.000006365 -0.000009350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000018342 -0.000051332 -0.000033348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000052820 -0.000074290 -0.000017003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000059775 -0.000089265 0.000022441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012926 0.000020063 -0.000027105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000015731 -0.000000773 -0.000010666</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020707 -0.000014255 0.000019078</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000483 -0.000023649 0.000011720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000009643 -0.000004237 0.000024266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003775 -0.000005781 -0.000007993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006618 0.000013669 -0.000002279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005077 0.000003182 -0.000001754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003172 0.000013393 -0.000007351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006551 0.000000501 0.000006058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002260 0.000007211 0.000013984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006468 0.000005267 0.000008301</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.59130995"
                        y3="-2.14438737"
                        z3="-0.05776207"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62541272"
                        y3="0.81701736"
                        z3="-1.04480277"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.5864682"
                        y3="0.92699421"
                        z3="1.05649398"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.18763646"
                        y3="1.16371483"
                        z3="0.75364731"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.14853255"
                        y3="1.24209787"
                        z3="-0.74752996"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.2625564"
                        y3="-0.67664895"
                        z3="-0.730885"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27884244"
                        y3="-0.67562832"
                        z3="0.71520187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78539093"
                        y3="-0.69080259"
                        z3="-0.85865052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80155232"
                        y3="-0.64217221"
                        z3="0.84329511"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51385402"
                        y3="0.51361346"
                        z3="-0.26543119"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.49065985"
                        y3="0.59336284"
                        z3="0.26711782"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.46417399"
                        y3="1.94299766"
                        z3="-0.56012161"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.38870884"
                        y3="2.08614535"
                        z3="0.58808525"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.10995887"
                        y3="0.21981652"
                        z3="-1.26406718"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.13500166"
                        y3="-1.55703176"
                        z3="-1.26793266"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.09006366"
                        y3="-1.57419501"
                        z3="1.2424671"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.12231971"
                        y3="0.20255122"
                        z3="1.25798521"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.10444327"
                        y3="-0.83045791"
                        z3="-1.90147441"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.1247695"
                        y3="-0.78560262"
                        z3="1.88426598"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.27112174"
                        y3="2.02833066"
                        z3="-1.30022697"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.86237216"
                        y3="1.71025368"
                        z3="0.44145459"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.86564581"
                        y3="2.86773361"
                        z3="-0.50968035"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.80111604"
                        y3="1.87690724"
                        z3="-0.41294133"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.75883926"
                        y3="2.99007434"
                        z3="0.54212461"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18745665"
                        y3="2.19234756"
                        z3="1.33435553"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.98919999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12Cl2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26ClClOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s3;s4;s7;s7;s8;s8;s9;s10;s13;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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000029836</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-May-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12Cl2O4)]</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="2.52592"
                        y3="-2.23033"
                        z3="0.02161"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-2.59131"
                        y3="-2.14439"
                        z3="-0.05776"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.62541"
                        y3="0.81702"
                        z3="-1.0448"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.58647"
                        y3="0.92699"
                        z3="1.05649"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.18764"
                        y3="1.16372"
                        z3="0.75365"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.14853"
                        y3="1.2421"
                        z3="-0.74753"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.26256"
                        y3="-0.67665"
                        z3="-0.73089"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.27884"
                        y3="-0.67563"
                        z3="0.7152"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.78539"
                        y3="-0.6908"
                        z3="-0.85865"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.80155"
                        y3="-0.64217"
                        z3="0.8433"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.51385"
                        y3="0.51361"
                        z3="-0.26543"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.49066"
                        y3="0.59336"
                        z3="0.26712"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.46417"
                        y3="1.9430"
                        z3="-0.56012"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.38871"
                        y3="2.08615"
                        z3="0.58809"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.10996"
                        y3="0.21982"
                        z3="-1.26407"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.1350"
                        y3="-1.55703"
                        z3="-1.26793"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.09006"
                        y3="-1.5742"
                        z3="1.24247"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.12232"
                        y3="0.20255"
                        z3="1.25799"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.10444"
                        y3="-0.83046"
                        z3="-1.90147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.12477"
                        y3="-0.7856"
                        z3="1.88427"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.27112"
                        y3="2.02833"
                        z3="-1.30023"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.86237"
                        y3="1.71025"
                        z3="0.44146"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.86565"
                        y3="2.86773"
                        z3="-0.50968"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.80112"
                        y3="1.87691"
                        z3="-0.41294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.75884"
                        y3="2.99007"
                        z3="0.54213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18746"
                        y3="2.19235"
                        z3="1.33436"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 Cl 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">230.98919999999987</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/C8H12Cl2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26ClClOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s3;s4;s7;s7;s8;s8;s9;s10;s13;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-4118.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=000029836-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000029836</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000304 0.000078 0.072364 0.021652</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">-1.056467e-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">1126.4829831424</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="2.525925"
                                 y3="-2.230332"
                                 z3="0.021612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.59131"
                                 y3="-2.144387"
                                 z3="-0.057762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.625413"
                                 y3="0.817017"
                                 z3="-1.044803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.586468"
                                 y3="0.926994"
                                 z3="1.056494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.187636"
                                 y3="1.163715"
                                 z3="0.753647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.148533"
                                 y3="1.242098"
                                 z3="-0.74753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.262556"
                                 y3="-0.676649"
                                 z3="-0.730885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.278842"
                                 y3="-0.675628"
                                 z3="0.715202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.785391"
                                 y3="-0.690803"
                                 z3="-0.858651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.801552"
                                 y3="-0.642172"
                                 z3="0.843295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.513854"
                                 y3="0.513613"
                                 z3="-0.265431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.49066"
                                 y3="0.593363"
                                 z3="0.267118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.464174"
                                 y3="1.942998"
                                 z3="-0.560122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.388709"
                                 y3="2.086145"
                                 z3="0.588085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.109959"
                                 y3="0.219817"
                                 z3="-1.264067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.135002"
                                 y3="-1.557032"
                                 z3="-1.267933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.090064"
                                 y3="-1.574195"
                                 z3="1.242467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.12232"
                                 y3="0.202551"
                                 z3="1.257985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.104443"
                                 y3="-0.830458"
                                 z3="-1.901474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.12477"
                                 y3="-0.785603"
                                 z3="1.884266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.271122"
                                 y3="2.028331"
                                 z3="-1.300227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.862372"
                                 y3="1.710254"
                                 z3="0.441455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.865646"
                                 y3="2.867734"
                                 z3="-0.50968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.801116"
                                 y3="1.876907"
                                 z3="-0.412941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.758839"
                                 y3="2.990074"
                                 z3="0.542125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.187457"
                                 y3="2.192348"
                                 z3="1.334356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26ClClOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s3;s4;s7;s7;s8;s8;s9;s10;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.118572 0.000000 3.410638 6.956422 0.000000 6.957085 3.415448 7.512574 0.000000 3.488534 5.868581 2.328481 5.786884 0.000000 5.873662 3.484266 5.797199 2.328401 4.589340 0.000000 2.846581 3.279009 3.693019 4.536671 3.049050 3.081431 0.000000 3.280989 2.846442 4.535285 3.691242 3.077040 3.051721 1.544112 0.000000 1.921823 4.680795 2.386180 5.928062 2.490089 4.384542 1.528251 2.595824 0.000000 4.682358 1.921528 5.928414 2.386139 4.379827 2.490300 2.596107 1.528454 3.970535 0.000000 2.758944 5.759409 1.391056 6.255581 1.252027 4.743518 2.588767 3.189841 1.527477 4.603025 0.000000 5.761914 2.758795 6.259194 1.391122 4.737981 1.251966 3.192043 2.589065 4.604460 1.527546 5.033401 0.000000 4.638093 8.169390 1.485351 8.273968 2.741513 6.652389 4.954322 5.565955 3.768542 6.921850 2.435925 7.132710 0.000000 8.170987 4.641677 8.276664 1.485473 6.642786 2.741290 5.568391 4.953237 6.922716 3.768584 7.130689 2.435982 8.928181 0.000000 3.821529 3.633419 3.789159 4.239247 3.200165 2.338301 1.107566 2.178956 2.141481 2.836457 2.822762 2.855136 4.938379 5.022086 0.000000 3.032621 2.800527 4.452709 4.846232 4.109002 3.487156 1.105236 2.174945 2.146107 2.841063 3.508421 3.539732 5.822682 5.900133 1.777030 0.000000 2.802574 3.034054 4.842333 4.450553 3.483519 4.111315 2.174732 1.105225 2.840636 2.146210 3.536588 3.508525 5.895152 5.821144 3.088883 2.520527 0.000000 3.636599 3.821400 4.236987 3.784247 2.333179 3.203049 2.179051 1.107584 2.836201 2.141684 2.852541 2.821740 5.018602 4.934174 2.532785 3.089111 1.777107 0.000000 2.415689 5.213039 2.400293 6.650164 3.321643 4.869793 2.187803 3.542741 1.099444 4.777657 2.156567 5.276839 3.880672 7.540922 2.532379 2.438114 3.807260 3.870155 0.000000 5.213989 2.415663 6.649244 2.398907 4.865695 3.322422 3.542628 2.187751 4.777231 1.099392 5.275035 2.156523 7.538865 3.879748 3.870702 3.806657 2.437062 2.533395 5.676274 0.000000 5.236370 8.987387 2.059340 9.231683 3.804451 7.481639 5.720734 6.494263 4.442859 7.858053 3.311752 8.047420 1.098272 9.842835 5.676977 6.487068 6.803444 6.032254 4.308367 8.529856 0.000000 4.600377 8.406239 2.130001 8.507330 2.747796 7.126405 5.313191 5.674456 4.113777 7.078366 2.728951 7.439417 1.102673 9.259875 5.463907 6.210548 5.848431 5.040633 4.421618 7.558516 1.817060 0.000000 5.297868 8.186444 2.132958 7.858332 2.704698 6.234550 5.059035 5.588607 4.136717 6.801993 2.725598 6.795499 1.102686 8.363632 4.835907 6.013209 6.087345 4.923447 4.326147 7.413699 1.817945 1.799411 0.000000 8.410932 4.602195 8.516396 2.130010 7.121252 2.747932 5.680010 5.314048 7.083351 4.113547 7.442386 2.729134 9.266695 1.102685 5.047506 5.856242 6.210807 5.462205 7.565203 4.419157 10.112378 9.702616 8.723753 0.000000 8.186686 5.299592 7.859243 2.133210 6.224218 2.704018 5.589010 5.057441 6.800700 4.137014 6.792031 2.725460 8.362372 1.102695 4.924528 6.089719 6.011413 4.831784 7.412538 4.327501 9.266035 8.716269 7.697664 1.799342 0.000000 8.987750 5.242637 9.231393 2.059489 7.469090 3.804245 6.496076 5.718666 7.857636 4.442972 8.042864 3.311867 9.838964 1.098270 6.035202 6.808602 6.484406 5.670878 8.531105 4.307046 10.786557 10.100928 9.263654 1.817088 1.817951 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12Cl2O4</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="2.538221"
                                 y3="2.050532"
                                 z3="-0.340407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-2.53518"
                                 y3="2.053002"
                                 z3="0.338099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.705734"
                                 y3="-1.007037"
                                 z3="0.61909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.70351"
                                 y3="-1.009235"
                                 z3="-0.622629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.061725"
                                 y3="-1.342678"
                                 z3="-0.995345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.069377"
                                 y3="-1.33524"
                                 z3="1.00365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.353822"
                                 y3="0.541676"
                                 z3="0.686614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.353232"
                                 y3="0.53895"
                                 z3="-0.686102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.881166"
                                 y3="0.530671"
                                 z3="0.635147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.880803"
                                 y3="0.530652"
                                 z3="-0.634789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.515557"
                                 y3="-0.690541"
                                 z3="-0.027707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.517514"
                                 y3="-0.688463"
                                 z3="0.029857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.463634"
                                 y3="-2.150895"
                                 z3="0.050367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.463954"
                                 y3="-2.150857"
                                 z3="-0.052495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.031918"
                                 y3="-0.344188"
                                 z3="1.268272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.036198"
                                 y3="1.432807"
                                 z3="1.258057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.034186"
                                 y3="1.427022"
                                 z3="-1.261481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.032666"
                                 y3="-0.350083"
                                 z3="-1.263683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.322422"
                                 y3="0.672755"
                                 z3="1.632083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.321407"
                                 y3="0.671689"
                                 z3="-1.632105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.350258"
                                 y3="-2.244432"
                                 z3="0.691733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.745439"
                                 y3="-1.932638"
                                 z3="-0.993107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.848464"
                                 y3="-3.065583"
                                 z3="0.079158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.752796"
                                 y3="-1.92697"
                                 z3="0.987869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.847718"
                                 y3="-3.065084"
                                 z3="-0.071925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.346252"
                                 y3="-2.249011"
                                 z3="-0.699113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 Cl 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">230.98919999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12Cl2O4/c1-13-7(11)5(9)3-4-6(10)8(12)14-2/h5-6H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,7,8,9,10,11,12,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,11.1,12.1/rA:26ClClOOO1O1CCCCC3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s3s5s9;s4s6s10;s3;s4;s7;s7;s8;s8;s9;s10;s13;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">0.7779827 0.2558003 0.2063600</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= 6786 NPrTT= 33224 LenC2= 5915 LenP2D= 18677.</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= 180 RedAO= T EigKep= 3.07D-03 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 175 175 175 176 176 MxSgAt= 26 MxSgA2= 26.</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">-1531.83878470525</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.60010952563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.238675179614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.00229930648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.402189780844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.95331196236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.048987344116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.12169026000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168378297643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15058874737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028898487370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15140469493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000815947556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15155057183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000145876895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15155676787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006196040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178480292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228035052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178415907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000643852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178501637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000857304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178505263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178506396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178506446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178506452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178506455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.15178506454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1532.15178506</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.526763486653e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.873040382080e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.687642127220e+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=135773593.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118618 IEndB=      118618 NGot=  4160749568 MDV=  4027940756</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4027940756 LenY=  4027907915</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=  16290 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 4160749124 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=135662833.</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= 16290 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 9.10D-15 1.23D-09 XBig12= 1.59D+02 4.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 9.10D-15 1.23D-09 XBig12= 7.11D+01 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 9.10D-15 1.23D-09 XBig12= 2.72D-01 6.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 9.10D-15 1.23D-09 XBig12= 1.95D-04 1.42D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 9.10D-15 1.23D-09 XBig12= 4.05D-08 2.21D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.10D-15 1.23D-09 XBig12= 2.50D-12 1.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.10D-15 1.23D-09 XBig12= 4.72D-16 1.67D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 375 with 81 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 118.81 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">139.869 0.056 125.293 4.118 0.009 91.269</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">197.906 0.225 216.128 22.280 0.042 183.462</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">PT786.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed May  3 01:19:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-100.69508 -100.69505 -18.82532 -18.82527 -18.77954 -18.77944 -10.04818 -10.04809 -9.98408 -9.98401 -9.96165 -9.96161 -9.91482 -9.91473 -9.17356 -9.17353 -6.99948 -6.99945 -6.98578 -6.98576 -6.98542 -6.98540 -1.02684 -1.02673 -0.94877 -0.94855 -0.79501 -0.78171 -0.71368 -0.69447 -0.68584 -0.65504 -0.60784 -0.56521 -0.51308 -0.50830 -0.47923 -0.45940 -0.44698 -0.44048 -0.43550 -0.42931 -0.41758 -0.40767 -0.39877 -0.39014 -0.38448 -0.36800 -0.35515 -0.34385 -0.34227 -0.32650 -0.31989 -0.31615 -0.31095 -0.27534 -0.27524 -0.26994 -0.26553 -0.25907 -0.25810 -0.23985 -0.23981</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.09263 -0.09204 -0.00925 -0.00381 0.03214 0.03266 0.08541 0.08567 0.09120 0.10232 0.11991 0.12495 0.13406 0.15266 0.15575 0.15764 0.16185 0.16205 0.17387 0.17908 0.18345 0.19716 0.21413 0.21509 0.21711 0.22097 0.22884 0.23663 0.25112 0.25582 0.26826 0.28920 0.29220 0.30478 0.31208 0.32270 0.33971 0.35036 0.35737 0.37902 0.38475 0.40837 0.41501 0.42612 0.43368 0.45563 0.47858 0.48398 0.50604 0.51017 0.54053 0.58755 0.61625 0.61632 0.67562 0.67707 0.68528 0.69737 0.69864 0.71214 0.71589 0.72469 0.73304 0.76405 0.79636 0.80559 0.82438 0.83210 0.83829 0.84888 0.84963 0.89378 0.92094 0.98635 0.99716 1.01488 1.01516 1.03308 1.03463 1.05021 1.05810 1.06652 1.07542 1.10165 1.15115 1.17347 1.19263 1.27221 1.29830 1.34628 1.35615 1.62860 1.63963 1.69414 1.70076 5.90053 5.90742 5.91262 5.92346 5.93453 5.94150 8.66524 8.72562 22.34723 22.38802 22.49217 22.49364 22.52279 22.56546 22.63766 22.65414 41.47968 41.48323 41.52397 41.52988 217.53684 217.60154</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O O O C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.055500 -0.055493 -0.254916 -0.255103 -0.227120 -0.226929 -0.354567 -0.354473 -0.499880 -0.500066 0.328748 0.328559 -0.503922 -0.503906 0.268592 0.248937 0.248793 0.268864 0.316847 0.316816 0.239929 0.247806 0.245118 0.247816 0.245153 0.239897</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">Cl Cl O O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.055500 -0.055493 -0.254916 -0.255103 -0.227120 -0.226929 0.162962 0.163184 -0.183033 -0.183250 0.328748 0.328559 0.228930 0.228959</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">2.76195876e-03 -1.32876405e+00 -1.96704695e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.39869455e+02 5.56725070e-02 1.25292987e+02 4.11810989e+00 9.33245272e-03 9.12693901e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.6380 -0.0028 -0.0027 -0.0019 0.5765 9.6346 19.5739 27.9830 38.6190</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">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="72">19.4391 27.9090 38.5957 53.7751 99.5657 101.6070 111.4311 113.8567 122.5005 130.5889 149.1945 210.9029 226.0405 239.0866 240.8697 266.1143 292.7904 328.4922 333.9710 446.3212 504.9693 602.0161 626.4820 661.5353 706.2001 719.6617 731.3513 774.1802 825.8155 841.7299 926.9208 928.0930 969.3837 1030.0366 1081.4504 1108.6898 1114.1741 1114.8776 1120.1904 1148.9203 1150.8462 1151.0813 1176.1588 1177.5027 1222.2561 1282.9736 1292.0425 1331.8480 1348.8410 1381.6655 1422.8642 1422.9679 1451.5893 1453.7456 1453.9147 1461.7428 1461.8095 1463.2582 1638.8946 1639.9324 2994.8873 3002.9625 3008.8355 3008.9317 3052.1259 3072.5637 3106.3091 3106.7797 3112.6477 3112.7744 3157.0908 3157.1410</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">5.2911 6.4188 8.7507 8.0543 1.5336 1.4434 2.1431 2.6040 5.6762 4.0375 5.3727 4.8286 6.0369 2.5264 7.4666 3.2060 3.5008 5.4868 5.6551 6.4792 6.6171 6.6555 3.7284 5.2112 5.7447 5.9280 6.7977 2.0432 4.8422 2.3205 5.3606 6.7088 3.0769 2.0320 2.3686 2.9739 1.2934 1.3431 2.6389 1.6182 1.6491 1.4709 1.1977 1.3275 1.2563 1.6314 1.1691 1.9083 1.4404 1.4722 1.1903 1.1910 1.0693 1.0494 1.0494 1.0502 1.0504 1.0848 9.0959 9.0197 1.0608 1.0609 1.0295 1.0295 1.0972 1.1022 1.0876 1.0876 1.1048 1.1048 1.1050 1.1050</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0012 0.0029 0.0077 0.0137 0.0090 0.0088 0.0157 0.0199 0.0502 0.0406 0.0705 0.1265 0.1817 0.0851 0.2552 0.1338 0.1768 0.3488 0.3716 0.7604 0.9941 1.4212 0.8622 1.3437 1.6880 1.8089 2.1422 0.7215 1.9456 0.9687 2.7136 3.4047 1.7036 1.2702 1.6321 2.1538 0.9460 0.9836 1.9510 1.2586 1.2869 1.1482 0.9762 1.0844 1.1058 1.5821 1.1499 1.9944 1.5440 1.6558 1.4199 1.4208 1.3275 1.3067 1.3070 1.3221 1.3224 1.3685 14.3946 14.2920 5.6057 5.6369 5.4912 5.4915 6.0217 6.1307 6.1831 6.1850 6.3065 6.3071 6.4893 6.4896</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0495 2.9657 2.4799 0.0024 1.1221 0.3825 0.6025 1.5491 1.5109 0.3273 2.5134 0.0954 12.3332 12.6262 1.5473 16.9113 1.8204 8.1483 24.3501 30.4061 22.0189 21.5229 29.0178 12.5212 0.0435 4.0090 10.5877 14.1525 22.3781 19.8318 19.7584 3.3384 9.1105 14.3922 65.6231 67.1782 16.9620 6.1119 407.5475 4.2866 33.6777 35.5725 17.5027 68.8509 1.5519 11.7496 9.0637 28.2825 38.1091 1.2715 12.3324 16.6119 0.6110 17.5248 16.8454 3.2115 21.9544 33.0197 321.0964 26.9960 3.6960 35.0591 24.0761 27.0352 11.1829 1.8093 3.7691 3.1994 22.1373 21.5333 18.5944 9.7793</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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            </molecule>
         </module>
      </module>
   </module>
</module>
