<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271823</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.91494"
                        y3="-3.61329"
                        z3="-0.20124"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.38223"
                        y3="1.10789"
                        z3="0.37281"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.66071"
                        y3="2.23581"
                        z3="0.1890"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.48786"
                        y3="-0.05173"
                        z3="1.87313"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.48494"
                        y3="0.14384"
                        z3="-0.16473"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.76628"
                        y3="0.93749"
                        z3="-0.21606"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.43158"
                        y3="-1.26222"
                        z3="-0.2543"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.72029"
                        y3="0.85814"
                        z3="0.01048"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39132"
                        y3="0.91189"
                        z3="-1.6114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8240"
                        y3="-1.89297"
                        z3="-0.13478"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95357"
                        y3="0.19979"
                        z3="0.12104"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.64576"
                        y3="-2.10464"
                        z3="-0.44722"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.01465"
                        y3="-1.19184"
                        z3="0.0540"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7808"
                        y3="0.50868"
                        z3="0.84462"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.03954"
                        y3="3.00939"
                        z3="-0.98119"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.5133"
                        y3="2.01371"
                        z3="0.04092"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.66348"
                        y3="1.22183"
                        z3="-2.37244"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.25043"
                        y3="1.58744"
                        z3="-1.68771"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.72715"
                        y3="-0.09863"
                        z3="-1.88723"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.93445"
                        y3="-2.57764"
                        z3="0.50858"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.51562"
                        y3="-1.53926"
                        z3="-0.80943"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.48268"
                        y3="-2.91746"
                        z3="-1.17156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.96779"
                        y3="-1.71532"
                        z3="0.15522"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.82428"
                        y3="0.78176"
                        z3="0.61259"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.31432"
                        y3="2.8451"
                        z3="-1.78179"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.05512"
                        y3="2.76479"
                        z3="-1.30366"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.99015"
                        y3="4.03516"
                        z3="-0.59497"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C11H12Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.02249999999987</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/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/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-3604.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=000271823.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271823</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 16 16 12 12 12 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="27">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">3 3 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">10 11 8 15 14 6 7 8 9 14 16 10 12 11 17 18 19 13 13 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.724 1.7115 1.3905 1.453 1.2074 1.5081 1.4099 1.4119 1.5292 1.5291 1.135 1.4102 1.4903 1.4024 1.0977 1.0956 1.1 1.3946 1.3946 1.1048 1.0989 1.1009 1.0921 1.1033 1.0927 1.0933 1.0972</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">8 6 6 7 5 5 5 9 9 14 5 5 10 3 3 5 6 6 6 17 17 18 1 1 7 2 2 8 7 7 7 20 20 21 10 10 11 4 4 6 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">15 7 8 8 9 14 16 14 16 16 10 12 12 5 11 11 17 18 19 18 19 19 7 13 13 8 13 13 20 21 22 21 22 22 11 23 23 6 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">114.3889 123.6976 117.597 118.6922 111.6873 113.1119 107.5729 110.9204 108.2743 104.8759 118.3183 122.7584 118.9157 118.7255 119.518 121.5317 110.9087 111.9483 111.6524 107.3106 106.7361 108.0339 119.342 117.5077 123.1452 119.7761 119.9995 120.2112 110.0532 113.3755 112.4476 107.373 106.9673 106.2755 118.0868 121.1096 120.8016 124.062 121.5688 114.3438 109.6938 111.1387 101.6844 111.5182 111.6298 110.7825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">15 15 8 8 8 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 5 5 12 12 5 5 5 10 10 10 3 3 5 5 1 1 7 7 2 2 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">8 8 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">5 11 25 26 27 9 14 16 9 14 16 10 12 10 12 3 11 3 11 17 18 19 17 18 19 17 18 19 4 24 4 24 4 24 1 13 1 13 20 21 22 20 21 22 2 13 2 13 11 23 11 23 10 23 10 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-104.0211 81.3422 65.6346 -58.1507 -176.0832 -70.0152 55.9669 171.3046 111.3214 -122.6965 -7.3588 -177.2726 1.7179 1.377 -179.6325 3.0037 177.5277 -175.7285 -1.2045 -52.9459 -172.7719 65.9572 179.8779 60.0518 -61.2191 65.316 -54.5101 -175.781 23.4015 -158.4128 149.7924 -32.0219 -93.5357 84.6499 178.4982 -0.6657 -0.532 -179.6959 -102.9151 17.3537 137.9456 76.0697 -163.6615 -43.0697 -3.9473 174.7307 -178.4288 0.2492 -179.4633 0.027 -0.285 179.2052 179.1702 -0.3217 0.4952 -178.9967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 36934 LenC2= 6838 LenP2D= 22426.</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= 190 RedAO= T EigKep= 2.75D-04 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 139</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="75">0.00174 0.00398 0.00828 0.00970 0.01173 0.01437 0.01675 0.01837 0.01981 0.02022 0.02061 0.02122 0.02161 0.02944 0.03649 0.03896 0.04972 0.05419 0.05646 0.05765 0.06594 0.07137 0.07445 0.10056 0.10643 0.14185 0.15919 0.15998 0.16000 0.16000 0.16014 0.16058 0.16062 0.16105 0.16142 0.16632 0.17495 0.19890 0.20522 0.22273 0.24621 0.24932 0.24995 0.24998 0.25014 0.25596 0.27812 0.29660 0.29940 0.30561 0.31580 0.33117 0.33284 0.33402 0.33592 0.33662 0.33723 0.33834 0.33946 0.34019 0.34196 0.34328 0.34552 0.34728 0.35110 0.37569 0.38968 0.41055 0.43364 0.45965 0.46491 0.48180 0.51304 0.51667 0.99449</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.90239369D-06.</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">0.00208144 0.00000323 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000308 0.00000067 0.00000067</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">3.45826 3.43933 2.66630 2.79985 2.36290 2.88316 2.70086 2.69812 2.94145 2.89164 2.10582 2.67775 2.86376 2.67046 2.08514 2.09078 2.08452 2.65610 2.65205 2.08909 2.07752 2.08491 2.06374 2.12340 2.09220 2.08576 2.07894 2.02591 2.14181 2.04272 2.09862 1.98986 2.00868 1.84708 1.94774 1.85148 1.79745 2.04142 2.14949 2.09214 2.06814 2.12083 2.09170 1.92332 1.93234 1.95905 1.88105 1.87775 1.88771 2.08828 2.03154 2.16316 2.10130 2.06532 2.11604 1.92122 1.96588 1.93501 1.86995 1.87615 1.89230 2.05516 2.11551 2.11241 2.20860 2.10589 1.96739 1.92733 1.93983 1.83459 1.92072 1.92298 1.91684 -1.92215 1.29572 1.08854 -1.04829 -3.12106 -1.32342 0.95955 2.93169 1.82770 -2.17252 -0.20037 -3.13236 -0.00865 -0.00059 3.12313 0.04789 3.11451 -3.08443 -0.01781 -1.07736 3.12647 1.01509 2.89328 0.81392 -1.29745 0.94814 -1.13121 3.04060 0.27373 -2.92315 2.57681 -0.62008 -1.72729 1.35900 3.13466 0.01572 0.01033 -3.10862 -1.77900 0.30662 2.43057 1.34422 -2.85334 -0.72939 -0.01923 3.08667 -3.08353 0.02237 -3.13127 -0.00471 -0.01165 3.11491 3.09870 -0.02790 -0.00792 -3.13451</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00001 0.00010 0.00024 0.00001 0.00068 0.00006 -0.00014 -0.00013 0.00004 0.00010 -0.00005 0.00006 0.00012 0.00016 0.00003 0.00006 0.00007 -0.00008 -0.00001 0.00000 0.00006 0.00001 0.00011 0.00020 0.00009 0.00007 0.00001 0.00019 -0.00004 -0.00010 0.00014 -0.00001 0.00015 -0.00005 -0.00011 0.00010 -0.00007 0.00003 -0.00002 -0.00001 -0.00016 0.00021 -0.00006 -0.00001 -0.00008 -0.00005 0.00003 0.00006 0.00005 0.00010 0.00009 -0.00019 0.00023 -0.00007 -0.00016 0.00000 -0.00005 -0.00007 0.00001 0.00005 0.00007 0.00023 -0.00012 -0.00011 0.00006 -0.00001 -0.00005 0.00002 0.00005 0.00003 -0.00006 -0.00003 0.00000 0.00004 0.00007 -0.00003 0.00000 -0.00004 0.00009 0.00005 0.00002 0.00007 0.00004 0.00000 0.00000 0.00002 0.00002 0.00004 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00006 -0.00007 -0.00005 -0.00003 0.00001 0.00002 0.00005 0.00002 0.00000 0.00003 0.00001 0.00006 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00002 0.00006 0.00003 0.00004 0.00003 -0.00002 0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00023 0.00026 0.00015 -0.00022 0.00035 0.00014 -0.00023 -0.00027 -0.00014 0.00024 -0.00031 -0.00002 0.00002 0.00017 0.00011 0.00012 0.00018 -0.00004 0.00000 0.00002 0.00016 0.00010 0.00016 0.00030 0.00021 0.00022 -0.00002 -0.00033 0.00007 -0.00020 0.00013 0.00047 0.00034 -0.00048 -0.00028 0.00006 -0.00023 0.00006 -0.00002 -0.00004 -0.00020 0.00016 0.00004 -0.00019 -0.00039 0.00004 0.00017 0.00027 0.00012 0.00005 0.00019 -0.00024 0.00025 0.00002 -0.00028 -0.00006 -0.00015 -0.00032 0.00011 0.00012 0.00033 0.00028 -0.00018 -0.00011 -0.00004 0.00001 0.00005 0.00014 -0.00006 -0.00043 0.00006 0.00009 0.00018 0.00240 0.00254 0.00063 0.00049 0.00056 0.00017 0.00056 0.00015 0.00005 0.00044 0.00003 -0.00039 -0.00012 -0.00027 0.00001 0.00037 0.00024 0.00025 0.00012 0.00332 0.00348 0.00356 0.00266 0.00281 0.00290 0.00303 0.00319 0.00327 0.00188 0.00240 0.00261 0.00313 0.00244 0.00296 0.00051 0.00029 0.00024 0.00003 -0.00051 -0.00051 -0.00043 -0.00023 -0.00023 -0.00014 -0.00003 -0.00013 0.00012 0.00002 -0.00036 -0.00022 -0.00015 -0.00001 -0.00010 -0.00024 -0.00001 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00057 -0.00030 0.00027 0.00010 0.00026 0.00005 -0.00016 -0.00001 0.00033 0.00009 0.00013 0.00015 0.00033 0.00004 -0.00002 0.00004 -0.00004 -0.00016 -0.00005 0.00001 -0.00002 -0.00008 0.00019 0.00031 0.00006 0.00003 0.00005 0.00067 -0.00030 -0.00002 0.00032 0.00003 0.00010 -0.00008 -0.00016 0.00070 -0.00058 0.00009 -0.00006 -0.00004 0.00003 0.00010 -0.00015 0.00023 -0.00031 -0.00013 -0.00009 0.00033 -0.00003 0.00037 0.00029 -0.00067 0.00040 0.00001 -0.00044 -0.00001 -0.00014 0.00002 -0.00021 0.00016 0.00018 0.00084 -0.00041 -0.00043 0.00014 0.00014 -0.00032 0.00001 0.00017 0.00060 -0.00053 -0.00018 -0.00002 -0.00235 -0.00212 -0.00353 -0.00298 -0.00340 0.00097 0.00086 0.00015 0.00087 0.00075 0.00005 0.00014 -0.00058 0.00024 -0.00048 -0.00007 -0.00028 -0.00016 -0.00037 -0.00164 -0.00148 -0.00114 -0.00165 -0.00150 -0.00115 -0.00127 -0.00112 -0.00078 0.00183 0.00102 0.00181 0.00100 0.00224 0.00142 -0.00062 0.00005 0.00007 0.00075 0.00419 0.00383 0.00398 0.00345 0.00309 0.00324 0.00083 -0.00002 0.00105 0.00020 0.00044 0.00028 -0.00021 -0.00037 -0.00074 -0.00058 0.00009 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00034 -0.00003 0.00042 -0.00012 0.00061 0.00019 -0.00038 -0.00029 0.00018 0.00034 -0.00018 0.00013 0.00036 0.00020 0.00009 0.00016 0.00014 -0.00020 -0.00005 0.00003 0.00014 0.00002 0.00034 0.00062 0.00028 0.00025 0.00003 0.00034 -0.00023 -0.00022 0.00045 0.00050 0.00044 -0.00056 -0.00044 0.00075 -0.00081 0.00015 -0.00008 -0.00008 -0.00017 0.00025 -0.00011 0.00004 -0.00070 -0.00009 0.00008 0.00061 0.00010 0.00041 0.00049 -0.00091 0.00066 0.00003 -0.00072 -0.00007 -0.00028 -0.00030 -0.00010 0.00029 0.00050 0.00113 -0.00059 -0.00054 0.00010 0.00015 -0.00027 0.00015 0.00011 0.00017 -0.00047 -0.00009 0.00016 0.00006 0.00042 -0.00290 -0.00249 -0.00284 0.00114 0.00142 0.00031 0.00092 0.00120 0.00008 -0.00025 -0.00070 -0.00003 -0.00047 0.00031 -0.00004 0.00009 -0.00025 0.00168 0.00200 0.00243 0.00101 0.00132 0.00175 0.00176 0.00207 0.00250 0.00371 0.00342 0.00442 0.00413 0.00468 0.00438 -0.00012 0.00034 0.00031 0.00077 0.00368 0.00332 0.00355 0.00322 0.00286 0.00310 0.00079 -0.00016 0.00117 0.00022 0.00007 0.00006 -0.00037 -0.00038 -0.00084 -0.00082 0.00008 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">3.45792 3.43930 2.66673 2.79973 2.36351 2.88335 2.70048 2.69783 2.94163 2.89198 2.10565 2.67788 2.86412 2.67067 2.08522 2.09094 2.08466 2.65590 2.65200 2.08912 2.07766 2.08493 2.06408 2.12401 2.09248 2.08601 2.07897 2.02625 2.14158 2.04250 2.09906 1.99036 2.00912 1.84652 1.94729 1.85223 1.79664 2.04157 2.14941 2.09206 2.06797 2.12108 2.09160 1.92337 1.93164 1.95896 1.88113 1.87836 1.88780 2.08869 2.03202 2.16226 2.10195 2.06535 2.11532 1.92115 1.96560 1.93471 1.86984 1.87644 1.89281 2.05628 2.11493 2.11188 2.20870 2.10604 1.96712 1.92748 1.93994 1.83476 1.92025 1.92288 1.91700 -1.92210 1.29615 1.08563 -1.05078 -3.12390 -1.32228 0.96097 2.93200 1.82861 -2.17132 -0.20029 -3.13262 -0.00935 -0.00062 3.12265 0.04820 3.11447 -3.08433 -0.01806 -1.07568 3.12847 1.01752 2.89428 0.81524 -1.29571 0.94990 -1.12914 3.04310 0.27745 -2.91974 2.58123 -0.61595 -1.72261 1.36339 3.13454 0.01606 0.01064 -3.10785 -1.77532 0.30994 2.43413 1.34744 -2.85048 -0.72629 -0.01844 3.08651 -3.08236 0.02259 -3.13120 -0.00465 -0.01202 3.11453 3.09786 -0.02872 -0.00784 -3.13442</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">0.000677 0.000098 0.009551 0.002081</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">-2.046847e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 12 12 12 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">10 11 8 15 14 6 7 8 9 14 16 10 12 11 17 18 19 13 13 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.83 1.82 1.4109 1.4816 1.2504 1.5257 1.4292 1.4278 1.5565 1.5302 1.1144 1.417 1.5154 1.4131 1.1034 1.1064 1.1031 1.4055 1.4034 1.1055 1.0994 1.1033 1.0921 1.1237 1.1071 1.1037 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0007|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">8 6 6 7 5 5 5 9 9 14 5 5 10 3 3 5 6 6 6 17 17 18 1 1 7 2 2 8 7 7 7 20 20 21 10 10 11 4 4 6 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">15 7 8 8 9 14 16 14 16 16 10 12 12 5 11 11 17 18 19 18 19 19 7 13 13 8 13 13 20 21 22 21 22 22 11 23 23 6 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">116.0761 122.7166 117.0393 120.2418 114.0105 115.089 105.8298 111.597 106.0819 102.9863 116.965 123.1565 119.8707 118.4957 121.5144 119.8458 110.1983 110.7148 112.2451 107.7763 107.5872 108.1576 119.6496 116.3984 123.9401 120.3954 118.3339 121.2401 110.0776 112.6367 110.8677 107.14 107.4956 108.4209 117.7519 121.2101 121.0323 126.5432 120.6584 112.7229 110.4278 111.1441 105.1141 110.0494 110.1784 109.8271</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">15 15 8 8 8 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 5 5 12 12 5 5 5 10 10 10 3 3 5 5 1 1 7 7 2 2 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 8 15 15 15 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">5 11 25 26 27 9 14 16 9 14 16 10 12 10 12 3 11 3 11 17 18 19 17 18 19 17 18 19 4 24 4 24 4 24 1 13 1 13 20 21 22 20 21 22 2 13 2 13 11 23 11 23 10 23 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-110.1313 74.2394 62.3687 -60.0627 -178.8234 -75.8264 54.9781 167.9737 104.7193 -124.4762 -11.4806 -179.4712 -0.4954 -0.0338 178.942 2.744 178.4484 -176.7246 -1.0202 -61.7283 179.1336 58.1606 165.7725 46.6345 -74.3386 54.3247 -64.8134 174.2135 15.6838 -167.4844 147.6402 -35.528 -98.9666 77.8652 179.6029 0.9006 0.5916 -178.1107 -101.9294 17.5681 139.2616 77.0179 -163.4846 -41.791 -1.1019 176.8531 -176.6733 1.2817 -179.4087 -0.2697 -0.6678 178.4712 177.5422 -1.5984 -0.4538</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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 =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-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</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="0.914935"
                                 y3="-3.613294"
                                 z3="-0.201237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.382227"
                                 y3="1.107891"
                                 z3="0.372811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.660714"
                                 y3="2.235806"
                                 z3="0.188999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.487859"
                                 y3="-0.051726"
                                 z3="1.873132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.484939"
                                 y3="0.143841"
                                 z3="-0.164726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.766277"
                                 y3="0.937487"
                                 z3="-0.216059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.431581"
                                 y3="-1.262222"
                                 z3="-0.254296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.720289"
                                 y3="0.858143"
                                 z3="0.010479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.391315"
                                 y3="0.911892"
                                 z3="-1.611401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.824004"
                                 y3="-1.892974"
                                 z3="-0.134782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.953573"
                                 y3="0.199788"
                                 z3="0.121036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.645755"
                                 y3="-2.104641"
                                 z3="-0.447217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.014647"
                                 y3="-1.191841"
                                 z3="0.053998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.780804"
                                 y3="0.508682"
                                 z3="0.844622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.039544"
                                 y3="3.009388"
                                 z3="-0.981185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.513302"
                                 y3="2.01371"
                                 z3="0.040918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.66348"
                                 y3="1.22183"
                                 z3="-2.372438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.250435"
                                 y3="1.587439"
                                 z3="-1.687714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.727147"
                                 y3="-0.098627"
                                 z3="-1.887226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.934446"
                                 y3="-2.577639"
                                 z3="0.50858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.515621"
                                 y3="-1.539264"
                                 z3="-0.809432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.482682"
                                 y3="-2.917458"
                                 z3="-1.171557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.967791"
                                 y3="-1.71532"
                                 z3="0.155222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.824275"
                                 y3="0.78176"
                                 z3="0.61259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.314323"
                                 y3="2.8451"
                                 z3="-1.781792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.055123"
                                 y3="2.76479"
                                 z3="-1.303657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.990148"
                                 y3="4.03516"
                                 z3="-0.59497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H12Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.02249999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.357859 0.000000 5.867613 2.951713 0.000000 5.344790 6.168759 4.240592 0.000000 4.009619 4.021606 2.411215 2.864053 0.000000 5.281924 5.184872 2.782084 2.421558 1.508090 0.000000 2.709882 4.533854 3.691317 3.196800 1.409923 2.573246 0.000000 4.480676 2.698068 1.390458 3.819627 1.411913 2.498124 2.427521 0.000000 5.779028 6.108134 3.782733 3.616608 2.513372 1.529152 3.226308 3.509339 0.000000 1.724003 3.975845 4.144674 4.288397 2.421331 3.837665 1.410186 2.756901 4.515081 0.000000 3.965126 1.711460 2.412773 4.781152 2.455836 3.807245 2.822642 1.402371 4.731435 2.391866 0.000000 2.982226 6.022741 4.956213 3.210548 2.546167 3.053277 1.490338 3.819128 3.318231 2.498425 4.311434 0.000000 2.671693 2.694566 3.687835 4.988153 2.842502 4.347684 2.466583 2.424807 5.158658 1.394581 1.394581 3.805649 0.000000 5.634092 6.210041 3.906001 1.207355 2.534342 1.529112 3.140473 3.616016 2.519192 4.440926 4.799304 3.128361 5.149098 0.000000 6.669615 3.307138 1.453022 5.473584 3.346941 3.570829 4.575940 2.390225 4.070314 4.979559 3.153441 5.800797 4.435398 4.917536 0.000000 6.133364 4.989676 2.190342 2.927934 2.143882 1.135028 3.462514 2.514993 2.171421 4.555881 3.913560 4.149293 4.766776 2.125467 2.924567 0.000000 5.894129 5.745305 3.604301 4.508482 2.724887 2.177473 3.489214 3.390120 1.097717 4.571289 4.510549 3.843462 5.024143 3.479435 3.526654 2.544389 0.000000 6.826972 6.961892 4.386287 3.993496 3.471518 2.188820 4.256899 4.379770 1.095570 5.579061 5.681448 4.212515 6.203148 2.792310 4.574390 2.487470 1.766619 0.000000 5.334811 6.624795 4.608459 3.768256 2.837833 2.188516 3.047956 4.049878 1.100005 4.347576 5.102089 2.695761 5.239091 2.799053 4.966752 3.106948 1.763640 1.776641 0.000000 3.113743 6.470593 5.477795 2.923783 3.156084 3.592978 2.137967 4.370391 4.108513 2.914057 4.793848 1.104816 4.209800 3.217860 6.502222 4.634280 4.775945 4.889111 3.537480 0.000000 4.054654 6.571890 5.033599 3.067522 2.715172 2.654789 2.174431 4.109857 2.582009 3.425399 4.885056 1.098871 4.624883 2.645808 5.775719 3.788319 3.285235 3.329805 1.811579 1.775709 0.000000 2.678484 6.500450 5.744684 4.300341 3.373537 3.981709 2.164714 4.528295 3.960177 2.728602 4.816209 1.100878 4.087915 4.181929 6.444018 5.078135 4.313758 4.866772 3.163334 1.772689 1.759976 0.000000 2.818437 2.861752 4.575494 5.956751 3.934487 5.439360 3.453800 3.419785 6.224405 2.170596 2.167359 4.668973 1.092136 6.202242 5.228042 5.830860 6.038591 7.278115 6.262396 4.990028 5.570400 4.797102 0.000000 6.514517 7.217862 4.733794 2.017343 3.487453 2.224020 4.054593 4.584914 2.648857 5.414727 5.827851 3.768349 6.188710 1.103287 5.582041 2.680505 3.711211 2.503959 2.868423 3.855883 3.020244 4.727626 7.250983 0.000000 6.676057 4.131857 2.091708 5.440799 3.248157 3.227910 4.445190 2.706481 3.329685 5.042000 3.647680 5.488436 4.749539 4.683664 1.092661 2.711770 2.625942 3.781278 4.234051 6.301497 5.308174 6.067016 5.620529 5.207536 0.000000 6.572314 2.705007 2.110029 6.217993 3.823408 4.373214 4.847853 2.672833 4.826878 4.957488 2.935864 6.175868 4.183276 5.752505 1.093260 3.886600 4.165456 5.448174 5.604446 6.909588 6.297685 6.694883 4.799237 6.493977 1.807055 0.000000 7.658951 3.902249 1.990178 5.906835 4.183701 4.163776 5.495419 3.245432 4.714046 5.948290 4.018822 6.683335 5.365845 5.359902 1.097183 3.279920 4.256285 5.016769 5.707574 7.314382 6.588673 7.401773 6.127143 5.934769 1.811499 1.802845 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4994948 0.4555767 0.2741234</array>
                  </module>
               </module>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                           <atom elementType="O"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
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                                 x3="-2.606345"
                                 y3="0.000349"
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                                 id="a20"
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                                 y3="-2.634654"
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                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.554868"
                                 y3="-1.62093"
                                 z3="-0.698991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.498898"
                                 y3="-3.014332"
                                 z3="-1.067487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.997322"
                                 y3="-1.714886"
                                 z3="0.10371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8643"
                                 y3="0.913117"
                                 z3="0.605039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.496823"
                                 y3="2.851436"
                                 z3="-1.912037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.165197"
                                 y3="2.873894"
                                 z3="-1.206417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.95855"
                                 y3="4.115325"
                                 z3="-0.701362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.02249999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.515667 0.000000 6.029763 3.093497 0.000000 5.483977 6.456464 4.439921 0.000000 4.126405 4.141170 2.439583 2.963386 0.000000 5.408206 5.322499 2.797740 2.486661 1.525701 0.000000 2.814707 4.669916 3.751812 3.231706 1.429236 2.593767 0.000000 4.620314 2.812843 1.410948 3.987844 1.427782 2.519305 2.477259 0.000000 5.999910 6.231836 3.730605 3.697165 2.585199 1.556547 3.350272 3.527529 0.000000 1.830034 4.078164 4.200635 4.373660 2.426372 3.856700 1.417003 2.791030 4.613859 0.000000 4.068577 1.820017 2.464187 4.947884 2.458416 3.828556 2.850995 1.413149 4.762694 2.404606 0.000000 3.089483 6.182867 5.028742 3.123454 2.590071 3.082744 1.515438 3.888941 3.504655 2.538391 4.365043 0.000000 2.758959 2.776061 3.748962 5.133207 2.851942 4.375599 2.491480 2.454309 5.229195 1.405550 1.403404 3.858840 0.000000 5.802131 6.384537 3.954766 1.250392 2.578590 1.530192 3.184136 3.675021 2.552979 4.507118 4.866299 3.144178 5.229722 0.000000 6.857908 3.367491 1.481614 5.741690 3.467172 3.709890 4.713952 2.454335 4.123893 5.070074 3.193181 5.976222 4.491966 5.061976 0.000000 6.223428 5.099442 2.183120 2.984047 2.120636 1.114354 3.447951 2.497717 2.150721 4.537513 3.904791 4.145234 4.759577 2.085579 3.077501 0.000000 6.282730 5.869207 3.462187 4.604821 2.862275 2.196896 3.753015 3.418007 1.103406 4.809035 4.587267 4.194995 5.194327 3.493805 3.464641 2.443567 0.000000 6.998032 7.143803 4.403415 3.953658 3.534940 2.205732 4.329452 4.437022 1.106393 5.649784 5.747988 4.293468 6.279985 2.716421 4.747818 2.523192 1.785226 0.000000 5.515284 6.666796 4.518512 3.936139 2.866573 2.222529 3.143967 4.010131 1.103082 4.396466 5.057028 2.935475 5.237133 2.953070 4.927360 3.094429 1.780403 1.789288 0.000000 3.236157 6.606884 5.541079 2.816066 3.191829 3.623470 2.160771 4.428088 4.298431 2.962810 4.836553 1.105501 4.262008 3.252990 6.658912 4.613482 5.093410 4.959964 3.832028 0.000000 4.159022 6.726742 5.081699 2.915079 2.747024 2.666940 2.188070 4.162007 2.780962 3.452896 4.925139 1.099376 4.666109 2.610060 5.950987 3.777035 3.634139 3.403974 2.131716 1.774010 0.000000 2.728102 6.646098 5.811100 4.209792 3.405958 4.008188 2.169089 4.588465 4.148095 2.741825 4.855798 1.103289 4.118905 4.195707 6.613105 5.080088 4.712437 4.965451 3.368116 1.781217 1.786737 0.000000 2.872988 2.907743 4.638374 6.106027 3.943889 5.467435 3.475855 3.447167 6.293069 2.181512 2.177705 4.719391 1.092083 6.287128 5.264790 5.824830 6.210004 7.355271 6.254673 5.042222 5.610701 4.824547 0.000000 6.776646 7.355789 4.699345 2.063723 3.549334 2.220902 4.170694 4.615415 2.676651 5.542819 5.883523 3.915406 6.295512 1.123652 5.644120 2.585495 3.674846 2.369788 3.104250 4.039117 3.136319 4.880299 7.364753 0.000000 6.826991 4.135718 2.136823 5.782578 3.407492 3.465450 4.595798 2.766638 3.461098 5.101827 3.633904 5.701974 4.748298 4.929619 1.107145 3.003291 2.611605 4.080729 4.217496 6.511783 5.548545 6.253271 5.582744 5.395567 0.000000 6.793668 2.694820 2.143169 6.486367 3.978274 4.543343 5.033463 2.759248 4.965804 5.087671 2.985381 6.409235 4.259643 5.916140 1.103736 4.040985 4.256165 5.696902 5.638414 7.104317 6.537578 6.936576 4.844148 6.594001 1.811595 0.000000 7.874115 4.050471 2.062879 6.184892 4.297761 4.271777 5.631957 3.336358 4.688553 6.063848 4.121350 6.838948 5.474190 5.481290 1.100130 3.414441 4.057810 5.105006 5.616758 7.460995 6.726717 7.550172 6.228651 5.934704 1.810067 1.803393 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4775482 0.4333691 0.2592768</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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7503 NPrTT= 36934 LenC2= 6801 LenP2D= 22220.</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= 190 RedAO= T EigKep= 3.28D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27.</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">-1495.66245046834</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.67967047254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017220004198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.89261782831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212947355772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.89801834315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005400514834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96134839322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063330050073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96326746820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001919074984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96347116456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000203696359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96353020253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059037965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96353139695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001194418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365828733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126890386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365860440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000317073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365840656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365875236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000345796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365876280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365876382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365876391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365876392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.96365876390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1495.96365876</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">1.491586269957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.008271032101e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.781401758653e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 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">-5.66409333e-01 7.44363616e-01 -1.60622819e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">17 17 8 8 6 6 6 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">0.004155659 -0.047730585 -0.001664235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043558806 0.024807334 0.008512423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003173488 0.002865083 0.010788891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011930226 -0.031860167 0.059603631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007618974 0.003547570 0.003820849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001127424 0.010880555 0.001301642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000325325 -0.001303032 -0.002321980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003354257 -0.003717336 0.004475929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003831230 0.001436720 -0.010463122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002904017 0.031651915 0.000095265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028916187 -0.020176018 -0.006461541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014975365 -0.008341931 0.000384435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006193174 -0.001208535 0.000433495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269722 0.026066434 -0.046618264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000787695 0.012382168 0.007545972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002289674 -0.013118026 -0.002191032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002852282 0.001929838 -0.002526676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005821669 0.003766972 0.000266679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001562054 0.000626987 -0.002453026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356948 -0.001309690 0.000513659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000059961 -0.000305876 0.003171183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002355869 -0.001793773 -0.000644277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000508712 -0.000466557 0.000023258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012245052 0.004643239 -0.004351408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004085323 0.000999493 -0.009258161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006168228 0.000064224 -0.004446769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001972890 0.005662992 -0.007536820</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059603631</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014286817</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">-1495.98266080270</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98276042129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099618598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98275325286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007168435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98276185708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008604221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285115699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089299914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285130756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285129598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285162916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285167162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285167250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285167268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285167270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98285167269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1495.98285167</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.490585183047e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.953110270040e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.754420948830e+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=168242609.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129184 IEndB=      129184 NGot=   402653184 MDV=   237894416</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894416 LenY=   237857875</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=  18145 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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="190">-100.716117 -100.709553 -18.798153 -18.775077 -9.997914 -9.983542 -9.979345 -9.975672 -9.957201 -9.943749 -9.941376 -9.935663 -9.935210 -9.914046 -9.900855 -9.195024 -9.188577 -7.020957 -7.014293 -7.007063 -7.006539 -7.000686 -7.000238 -0.973864 -0.968403 -0.830762 -0.797363 -0.773776 -0.735076 -0.706928 -0.688622 -0.641494 -0.624992 -0.610668 -0.575388 -0.536890 -0.510209 -0.480599 -0.474748 -0.436706 -0.425801 -0.422444 -0.413395 -0.406405 -0.399134 -0.395077 -0.387989 -0.375561 -0.365173 -0.357609 -0.356194 -0.351029 -0.341503 -0.331041 -0.323945 -0.312474 -0.303506 -0.281486 -0.275101 -0.272171 -0.247515 -0.231835 -0.216908 -0.212949 -0.084341 -0.060537 -0.054366 -0.043213 -0.005559 0.030918 0.065665 0.070916 0.089565 0.101364 0.104374 0.113790 0.123228 0.131115 0.134946 0.139935 0.144631 0.156389 0.164157 0.169227 0.176441 0.190963 0.193607 0.195387 0.205516 0.212361 0.235742 0.237284 0.250941 0.257808 0.272461 0.280182 0.284834 0.296339 0.311631 0.314244 0.319500 0.330512 0.337914 0.344326 0.352927 0.363125 0.371360 0.379146 0.386176 0.402619 0.410134 0.416316 0.421472 0.429576 0.443179 0.468694 0.481275 0.493507 0.503430 0.511246 0.531524 0.545339 0.566369 0.577643 0.603928 0.607769 0.630213 0.653305 0.677305 0.683666 0.700240 0.706233 0.709334 0.750032 0.772674 0.800214 0.807531 0.846791 0.866361 0.875395 0.892608 0.919974 0.925112 0.936320 0.948998 0.973759 0.990385 1.002529 1.025884 1.040082 1.062150 1.081321 1.113212 1.124580 1.142874 1.161596 1.166404 1.176363 1.191619 1.201463 1.222432 1.247199 1.302640 1.340809 1.358637 1.669514 1.743499 5.871042 5.879429 5.900524 5.908751 5.916993 5.935569 8.789049 8.862789 22.263478 22.465042 22.510827 22.538218 22.572135 22.585283 22.626896 22.657204 22.676106 22.686780 22.794642 41.518314 41.543621 217.685599 217.775596</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="190">137.016882 137.016859 29.117388 29.116880 15.955829 15.955263 15.954940 15.955175 15.958480 15.954836 15.954517 15.953473 15.955809 15.956941 15.955225 21.398278 21.398119 20.479066 20.479185 20.497549 20.497968 20.497424 20.497488 2.502143 2.683724 1.861727 2.556859 2.048652 2.011080 1.784867 1.827787 1.595219 1.895876 1.506610 1.524211 1.802209 1.569205 1.256350 1.589270 1.753581 1.302672 1.278455 1.381658 1.206239 1.641763 1.691806 1.141350 1.537494 1.521393 1.393026 1.201502 1.439086 1.624592 1.578951 1.687614 1.849096 1.809427 2.370641 2.190446 2.301646 2.155641 1.634490 1.917110 2.143550 1.995766 1.545708 1.777399 2.672893 2.740911 1.965114 1.545414 1.407192 1.185020 1.409281 1.204792 1.054262 1.551942 1.239284 1.304049 1.307367 1.297200 1.267875 1.511962 1.267851 1.278572 1.505300 1.276792 1.232132 1.446138 1.341668 1.033632 1.538695 1.439062 1.484648 1.652216 1.605250 1.508546 1.967066 1.402960 1.755740 1.973674 2.458444 1.905600 1.604683 2.068976 2.100805 1.775219 1.974091 1.647242 2.152213 2.016887 2.037081 2.006355 2.242231 1.948760 2.082626 2.219955 1.848917 2.343891 2.404136 2.713851 2.577059 2.339853 2.533173 2.175789 2.434301 2.865377 2.931955 2.626850 3.144816 3.173176 2.547904 2.841134 2.685025 2.730077 2.663897 2.748430 2.865755 2.952978 2.716677 2.730370 2.741662 3.060398 2.837060 2.965726 2.979039 3.007934 3.074256 2.629559 2.739253 2.757484 2.686885 2.805899 3.007226 2.896815 2.829146 3.165330 2.861874 3.008214 2.984027 3.306908 2.742571 2.873110 3.219434 2.890819 5.130406 5.328597 16.517939 16.517444 16.576661 16.572579 16.520444 16.509853 34.845336 34.902116 57.409159 57.399084 57.391726 57.407634 57.411743 57.399162 57.396585 57.394915 57.393465 57.397370 57.388370 105.845234 105.840946 561.905231 562.003315</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.490585183047D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2233.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T10:52:36.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O O C C C 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="27">0.006114 0.029208 -0.276806 -0.139288 0.347622 -0.337514 0.449915 0.267890 -0.718834 -0.382706 -0.363876 -0.828427 -0.274209 -0.101591 -0.522425 0.290778 0.233342 0.227996 0.221737 0.273922 0.212542 0.246004 0.275042 0.173118 0.214601 0.236077 0.239767</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.98354 -9.97935 -9.97567 -9.95720 -9.94375 -9.94138 -9.93566 -9.93521 -9.91405 -9.90085 -9.19502 -9.18858 -7.02096 -7.01429 -7.00706 -7.00654 -7.00069 -7.00024 -0.97386 -0.96840 -0.83076 -0.79736 -0.77378 -0.73508 -0.70693 -0.68862 -0.64149 -0.62499 -0.61067 -0.57539 -0.53689 -0.51021 -0.48060 -0.47475 -0.43671 -0.42580 -0.42244 -0.41339 -0.40641 -0.39913 -0.39508 -0.38799 -0.37556 -0.36517 -0.35761 -0.35619 -0.35103 -0.34150 -0.33104 -0.32394 -0.31247 -0.30351 -0.28149 -0.27510 -0.27217 -0.24752 -0.23183 -0.21691 -0.21295</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08434 -0.06054 -0.05437 -0.04321 -0.00556 0.03092 0.06566 0.07092 0.08956 0.10136 0.10437 0.11379 0.12323 0.13112 0.13495 0.13994 0.14463 0.15639 0.16416 0.16923 0.17644 0.19096 0.19361 0.19539 0.20552 0.21236 0.23574 0.23728 0.25094 0.25781 0.27246 0.28018 0.28483 0.29634 0.31163 0.31424 0.31950 0.33051 0.33791 0.34433 0.35293 0.36313 0.37136 0.37915 0.38618 0.40262 0.41013 0.41632 0.42147 0.42958 0.44318 0.46869 0.48128 0.49351 0.50343 0.51125 0.53152 0.54534 0.56637 0.57764 0.60393 0.60777 0.63021 0.65331 0.67731 0.68367 0.70024 0.70623 0.70933 0.75003 0.77267 0.80021 0.80753 0.84679 0.86636 0.87540 0.89261 0.91997 0.92511 0.93632 0.94900 0.97376 0.99038 1.00253 1.02588 1.04008 1.06215 1.08132 1.11321 1.12458 1.14287 1.16160 1.16640 1.17636 1.19162 1.20146 1.22243 1.24720 1.30264 1.34081 1.35864 1.66951 1.74350 5.87104 5.87943 5.90052 5.90875 5.91699 5.93557 8.78905 8.86279 22.26348 22.46504 22.51083 22.53822 22.57213 22.58528 22.62690 22.65720 22.67611 22.68678 22.79464 41.51831 41.54362 217.68560 217.77560</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="190">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="190">-100.71612 -100.70955 -18.79815 -18.77508 -9.99791 -9.98354 -9.97935 -9.97567 -9.95720 -9.94375 -9.94138 -9.93566 -9.93521 -9.91405 -9.90085 -9.19502 -9.18858 -7.02096 -7.01429 -7.00706 -7.00654 -7.00069 -7.00024 -0.97386 -0.96840 -0.83076 -0.79736 -0.77378 -0.73508 -0.70693 -0.68862 -0.64149 -0.62499 -0.61067 -0.57539 -0.53689 -0.51021 -0.48060 -0.47475 -0.43671 -0.42580 -0.42244 -0.41339 -0.40641 -0.39913 -0.39508 -0.38799 -0.37556 -0.36517 -0.35761 -0.35619 -0.35103 -0.34150 -0.33104 -0.32394 -0.31247 -0.30351 -0.28149 -0.27510 -0.27217 -0.24752 -0.23183 -0.21691 -0.21295 -0.08434 -0.06054 -0.05437 -0.04321 -0.00556 0.03092 0.06566 0.07092 0.08956 0.10136 0.10437 0.11379 0.12323 0.13112 0.13495 0.13994 0.14463 0.15639 0.16416 0.16923 0.17644 0.19096 0.19361 0.19539 0.20552 0.21236 0.23574 0.23728 0.25094 0.25781 0.27246 0.28018 0.28483 0.29634 0.31163 0.31424 0.31950 0.33051 0.33791 0.34433 0.35293 0.36313 0.37136 0.37915 0.38618 0.40262 0.41013 0.41632 0.42147 0.42958 0.44318 0.46869 0.48128 0.49351 0.50343 0.51125 0.53152 0.54534 0.56637 0.57764 0.60393 0.60777 0.63021 0.65331 0.67731 0.68367 0.70024 0.70623 0.70933 0.75003 0.77267 0.80021 0.80753 0.84679 0.86636 0.87540 0.89261 0.91997 0.92511 0.93632 0.94900 0.97376 0.99038 1.00253 1.02588 1.04008 1.06215 1.08132 1.11321 1.12458 1.14287 1.16160 1.16640 1.17636 1.19162 1.20146 1.22243 1.24720 1.30264 1.34081 1.35864 1.66951 1.74350 5.87104 5.87943 5.90052 5.90875 5.91699 5.93557 8.78905 8.86279 22.26348 22.46504 22.51083 22.53822 22.57213 22.58528 22.62690 22.65720 22.67611 22.68678 22.79464 41.51831 41.54362 217.68560 217.77560</array>
                        <matrix cols="190"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="190">-0.00001 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.11684 0.00000 0.00132 0.00000 0.00000 -0.00002 0.00000 0.00008 0.00002 0.01202 -0.01682 0.01853 0.01395 -0.00698 -0.01098 0.00363 0.00833 -0.00138 -0.00270 -0.00791 -0.00271 -0.00219 0.00035 0.00712 -0.00350 0.00093 0.00117 0.00018 0.00112 0.00007 -0.00105 0.00325 0.00085 0.00184 0.00164 0.00146 -0.00110 0.00020 -0.00034 -0.00033 -0.00042 0.00008 -0.00001 -0.00006 0.00017 -0.00008 -0.00007 0.00002 -0.00033 -0.00028 -0.00076 -0.00629 -0.00847 0.00040 -0.00064 -0.00020 0.00029 0.00005 0.00082 0.00151 0.00351 0.00115 0.00103 -0.00107 -0.00080 -0.00012 0.00014 -0.00033 0.00293 0.00665 0.00055 0.00180 0.00174 -0.00236 -0.00076 0.00058 0.00053 -0.00119 -0.00253 -0.00157 -0.00121 0.00077 0.00064 -0.00252 -0.00076 0.00134 -0.00391 -0.00504 -0.00223 0.00261 0.00205 -0.00078 -0.00100 -0.00077 0.00306 -0.00091 -0.00350 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                           <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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="190">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">0.74383 1.22402 0.97472 1.01004 1.08913 0.92842 1.80321 1.78195 1.80233 0.22711 0.22897 0.22787 0.93092 0.65802 0.91220 0.95208 0.57415 0.97895 0.74384 1.22401 0.97475 1.01002 1.09016 0.92594 1.78747 1.79795 1.80196 0.22851 0.22747 0.22779 0.72893 0.86425 0.90858 0.66594 0.85710 0.96299 1.13232 0.85943 0.94042 0.91216 1.32825 0.97394 1.12704 0.45374 0.19672 0.36370 1.13257 0.85911 0.98168 0.86121 1.32282 0.98226 1.05378 0.43099 0.29924 0.24938 1.17438 0.81385 0.74995 0.45337 0.88815 0.90307 0.79274 -0.10268 -0.19212 0.21854 1.17425 0.81400 0.71906 0.66520 0.86309 0.92810 0.86334 0.03886 0.22012 0.04003 1.17439 0.81381 0.75430 0.40086 0.90186 0.90377 0.77381 -0.16213 -0.16081 0.19076 1.17439 0.81385 0.76308 0.32623 0.93425 0.77075 0.84015 -0.10522 0.01377 0.19740 1.17425 0.81432 0.72395 0.70698 0.91396 0.93193 0.85664 0.21254 0.22655 0.14210 1.17447 0.81383 0.74060 0.73371 0.95112 0.74018 0.84811 0.06244 -0.02117 0.25935 1.17444 0.81388 0.73799 0.72256 0.80179 0.89825 0.85199 -0.04102 0.06963 0.25886 1.17417 0.81428 0.72138 0.73631 0.88398 0.91716 0.93975 0.16957 0.21283 0.24159 1.17434 0.81402 0.75051 0.52351 0.94097 0.89994 0.79071 0.12440 0.04667 0.21238 1.17471 0.81388 0.79834 0.48258 0.93322 0.71236 0.80891 0.14289 0.11680 0.09605 1.17439 0.81429 0.74822 0.69058 0.95072 0.87735 0.79465 0.18242 0.16385 0.11737 0.49805 0.20658 0.51087 0.26012 0.50938 0.26989 0.51164 0.25651 0.50314 0.21927 0.51525 0.26576 0.50695 0.25023 0.50697 0.21053 0.50992 0.32680 0.51351 0.27421 0.51006 0.24894 0.51296 0.24533</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O O C C C 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="27">-0.047910 -0.027678 -0.287725 -0.173040 0.300760 -0.326054 0.409379 0.271359 -0.703220 -0.302643 -0.288352 -0.811020 -0.277435 -0.079732 -0.513812 0.295368 0.229014 0.220725 0.231846 0.277587 0.218995 0.242817 0.282493 0.163281 0.212284 0.241000 0.241711</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.54797532e-01 9.76993712e-01 -1.65934387e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.4102 2.4833 -4.2176</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0935</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.9029 -98.7345 -108.0885</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2360 5.3511 -4.1645</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.0058 3.1741 -6.1799 -2.2360 5.3511 -4.1645</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.3247 92.9028 12.0480 -25.7932 23.6469 -10.7371 -9.4699 24.9055 -4.4135 -10.2443</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2504.7317 -2350.9012 -489.5513 -100.9165 33.0161 16.2958 -7.9200 20.7413 30.4980 -793.9517 -552.6890 -474.2712 13.6691 -16.5452 -12.9024</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">-1495.9828517</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.3E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.496E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.2347111,2.3598661,-4.5945771,-1.6624232,3.9783946,-3.0961946</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5547975 0.9769937 -1.6593439</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="0.98912332"
                        y3="-3.74394179"
                        z3="-0.21898226">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002719 0.000006916 0.000000413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000124425 -0.000021426 0.000073560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027167 0.000175590 -0.000042610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000089633 -0.000322646 0.000593000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000262897 -0.000102663 0.000118101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000061270 0.000046024 -0.000105656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048391 0.000339218 -0.000000427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000211594 -0.000227078 -0.000050415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007092 -0.000046436 -0.000126378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000199106 -0.000300263 -0.000042441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000198273 -0.000015805 -0.000037425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000122265 -0.000174499 -0.000056704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000450443 0.000223250 -0.000016941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012075 0.000313827 -0.000455657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000076631 0.000071367 0.000192358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000003052 -0.000084940 0.000088234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000023516 0.000038015 0.000008607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000038882 0.000043691 0.000060368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000033133 -0.000086285 0.000035039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000022286 0.000056741 0.000021697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000019607 0.000063735 -0.000018459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000074630 -0.000011257 0.000013350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000093456 -0.000052444 0.000002645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000177258 0.000070957 -0.000064156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000015133 -0.000019558 -0.000102211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000056473 -0.000001655 -0.000058357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000024273 0.000017627 -0.000029534</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.4845242"
                        y3="1.13860279"
                        z3="0.37794201"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.61268482"
                        y3="2.26340151"
                        z3="0.13901259"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.6565902"
                        y3="-0.20708169"
                        z3="1.84823743"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49120818"
                        y3="0.10717702"
                        z3="-0.15026611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.79932107"
                        y3="0.88997919"
                        z3="-0.21210955"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.44033243"
                        y3="-1.3192351"
                        z3="-0.2242586"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.71093791"
                        y3="0.86281428"
                        z3="-0.0005395"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40958048"
                        y3="0.9918012"
                        z3="-1.64041465"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.83969369"
                        y3="-1.92159837"
                        z3="-0.143078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95318276"
                        y3="0.1961653"
                        z3="0.09639682"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.67551232"
                        y3="-2.18674666"
                        z3="-0.35956248"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03622967"
                        y3="-1.20279275"
                        z3="0.02181583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85041881"
                        y3="0.47979599"
                        z3="0.82153911"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09702596"
                        y3="3.06766679"
                        z3="-1.00717772"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.54456964"
                        y3="1.93198573"
                        z3="0.08973257"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.71681953"
                        y3="1.52514686"
                        z3="-2.31356358"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.36153772"
                        y3="1.55524169"
                        z3="-1.62000083"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.60634522"
                        y3="0.0003491"
                        z3="-2.08211083"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.93359302"
                        y3="-2.63465385"
                        z3="0.6176301"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.55486758"
                        y3="-1.62092967"
                        z3="-0.6989914"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.49889753"
                        y3="-3.01433177"
                        z3="-1.06748655"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.99732179"
                        y3="-1.71488612"
                        z3="0.10371035"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.86430027"
                        y3="0.91311673"
                        z3="0.60503879"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.49682281"
                        y3="2.85143619"
                        z3="-1.91203717"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.16519672"
                        y3="2.87389373"
                        z3="-1.20641672"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.95855037"
                        y3="4.11532468"
                        z3="-0.70136165"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.02249999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271823</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12Cl2O2)]</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="0.98912"
                        y3="-3.74394"
                        z3="-0.21898"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.48452"
                        y3="1.1386"
                        z3="0.37794"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.61269"
                        y3="2.2634"
                        z3="0.13901"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.65659"
                        y3="-0.20708"
                        z3="1.84824"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49121"
                        y3="0.10718"
                        z3="-0.15027"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.79932"
                        y3="0.88998"
                        z3="-0.21211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.44033"
                        y3="-1.31924"
                        z3="-0.22426"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.71094"
                        y3="0.86281"
                        z3="-0.00054"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40958"
                        y3="0.9918"
                        z3="-1.64042"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.83969"
                        y3="-1.9216"
                        z3="-0.14308"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.95318"
                        y3="0.19617"
                        z3="0.0964"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.67551"
                        y3="-2.18675"
                        z3="-0.35956"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03623"
                        y3="-1.20279"
                        z3="0.02182"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.85042"
                        y3="0.4798"
                        z3="0.82154"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.09703"
                        y3="3.06767"
                        z3="-1.00718"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.54457"
                        y3="1.93199"
                        z3="0.08973"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.71682"
                        y3="1.52515"
                        z3="-2.31356"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.36154"
                        y3="1.55524"
                        z3="-1.6200"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.60635"
                        y3="0.00035"
                        z3="-2.08211"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.93359"
                        y3="-2.63465"
                        z3="0.61763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.55487"
                        y3="-1.62093"
                        z3="-0.69899"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.4989"
                        y3="-3.01433"
                        z3="-1.06749"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.99732"
                        y3="-1.71489"
                        z3="0.10371"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8643"
                        y3="0.91312"
                        z3="0.60504"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.49682"
                        y3="2.85144"
                        z3="-1.91204"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1652"
                        y3="2.87389"
                        z3="-1.20642"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.95855"
                        y3="4.11533"
                        z3="-0.70136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C11H12Cl2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.02249999999987</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/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/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-31930.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=000271823-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271823</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">35 35 16 16 12 12 12 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="27">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="27">3 3 0 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="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000578 0.000154 0.071828 0.024161</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.558933e-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">1212.1212548008</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="0.989123"
                                 y3="-3.743942"
                                 z3="-0.218982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.484524"
                                 y3="1.138603"
                                 z3="0.377942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.612685"
                                 y3="2.263402"
                                 z3="0.139013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.65659"
                                 y3="-0.207082"
                                 z3="1.848237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.491208"
                                 y3="0.107177"
                                 z3="-0.150266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.799321"
                                 y3="0.889979"
                                 z3="-0.21211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.440332"
                                 y3="-1.319235"
                                 z3="-0.224259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.710938"
                                 y3="0.862814"
                                 z3="-0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.40958"
                                 y3="0.991801"
                                 z3="-1.640415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.839694"
                                 y3="-1.921598"
                                 z3="-0.143078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.953183"
                                 y3="0.196165"
                                 z3="0.096397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.675512"
                                 y3="-2.186747"
                                 z3="-0.359562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.03623"
                                 y3="-1.202793"
                                 z3="0.021816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.850419"
                                 y3="0.479796"
                                 z3="0.821539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.097026"
                                 y3="3.067667"
                                 z3="-1.007178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.54457"
                                 y3="1.931986"
                                 z3="0.089733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.71682"
                                 y3="1.525147"
                                 z3="-2.313564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.361538"
                                 y3="1.555242"
                                 z3="-1.620001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.606345"
                                 y3="0.000349"
                                 z3="-2.082111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.933593"
                                 y3="-2.634654"
                                 z3="0.61763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.554868"
                                 y3="-1.62093"
                                 z3="-0.698991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.498898"
                                 y3="-3.014332"
                                 z3="-1.067487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.997322"
                                 y3="-1.714886"
                                 z3="0.10371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.8643"
                                 y3="0.913117"
                                 z3="0.605039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.496823"
                                 y3="2.851436"
                                 z3="-1.912037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.165197"
                                 y3="2.873894"
                                 z3="-1.206417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.95855"
                                 y3="4.115325"
                                 z3="-0.701362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.02249999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.515668 0.000000 6.029764 3.093496 0.000000 5.483976 6.456463 4.439921 0.000000 4.126405 4.141170 2.439584 2.963385 0.000000 5.408206 5.322499 2.797740 2.486661 1.525701 0.000000 2.814707 4.669915 3.751813 3.231706 1.429236 2.593767 0.000000 4.620314 2.812843 1.410948 3.987843 1.427782 2.519306 2.477259 0.000000 5.999910 6.231836 3.730606 3.697165 2.585199 1.556547 3.350272 3.527529 0.000000 1.830035 4.078164 4.200635 4.373660 2.426372 3.856699 1.417003 2.791029 4.613859 0.000000 4.068577 1.820017 2.464187 4.947884 2.458416 3.828556 2.850995 1.413149 4.762694 2.404605 0.000000 3.089482 6.182866 5.028742 3.123454 2.590071 3.082744 1.515438 3.888941 3.504655 2.538391 4.365042 0.000000 2.758959 2.776061 3.748963 5.133207 2.851943 4.375599 2.491480 2.454309 5.229195 1.405549 1.403404 3.858840 0.000000 5.802131 6.384537 3.954767 1.250392 2.578590 1.530192 3.184137 3.675021 2.552980 4.507118 4.866299 3.144178 5.229723 0.000000 6.857909 3.367490 1.481615 5.741690 3.467173 3.709890 4.713952 2.454336 4.123893 5.070074 3.193181 5.976223 4.491966 5.061976 0.000000 6.223429 5.099442 2.183120 2.984047 2.120636 1.114354 3.447952 2.497718 2.150721 4.537513 3.904791 4.145235 4.759578 2.085578 3.077501 0.000000 6.282730 5.869208 3.462188 4.604821 2.862276 2.196896 3.753016 3.418008 1.103406 4.809036 4.587268 4.194995 5.194328 3.493805 3.464642 2.443568 0.000000 6.998032 7.143804 4.403416 3.953658 3.534941 2.205732 4.329452 4.437023 1.106393 5.649785 5.747988 4.293469 6.279986 2.716421 4.747818 2.523192 1.785226 0.000000 5.515284 6.666796 4.518512 3.936139 2.866573 2.222529 3.143967 4.010131 1.103082 4.396466 5.057028 2.935475 5.237133 2.953070 4.927360 3.094430 1.780403 1.789289 0.000000 3.236156 6.606884 5.541079 2.816065 3.191830 3.623470 2.160771 4.428088 4.298431 2.962811 4.836553 1.105500 4.262008 3.252991 6.658913 4.613482 5.093411 4.959965 3.832028 0.000000 4.159022 6.726742 5.081700 2.915079 2.747025 2.666940 2.188071 4.162008 2.780962 3.452896 4.925140 1.099376 4.666110 2.610060 5.950987 3.777036 3.634140 3.403975 2.131717 1.774010 0.000000 2.728102 6.646099 5.811102 4.209792 3.405958 4.008188 2.169090 4.588465 4.148095 2.741826 4.855799 1.103289 4.118906 4.195707 6.613106 5.080089 4.712438 4.965451 3.368116 1.781217 1.786738 0.000000 2.872988 2.907743 4.638374 6.106027 3.943889 5.467435 3.475855 3.447167 6.293069 2.181512 2.177704 4.719391 1.092082 6.287128 5.264790 5.824831 6.210005 7.355271 6.254673 5.042223 5.610701 4.824547 0.000000 6.776645 7.355789 4.699345 2.063722 3.549334 2.220902 4.170694 4.615415 2.676652 5.542819 5.883523 3.915406 6.295513 1.123652 5.644120 2.585494 3.674846 2.369788 3.104251 4.039117 3.136320 4.880300 7.364753 0.000000 6.826991 4.135717 2.136823 5.782578 3.407492 3.465450 4.595797 2.766638 3.461098 5.101826 3.633904 5.701974 4.748298 4.929619 1.107145 3.003291 2.611605 4.080730 4.217496 6.511783 5.548545 6.253271 5.582744 5.395567 0.000000 6.793668 2.694819 2.143170 6.486367 3.978274 4.543343 5.033463 2.759249 4.965804 5.087671 2.985382 6.409235 4.259644 5.916140 1.103736 4.040986 4.256166 5.696902 5.638414 7.104318 6.537579 6.936577 4.844148 6.594001 1.811595 0.000000 7.874116 4.050471 2.062879 6.184892 4.297762 4.271777 5.631957 3.336359 4.688552 6.063848 4.121350 6.838949 5.474190 5.481290 1.100130 3.414441 4.057810 5.105006 5.616758 7.460995 6.726718 7.550173 6.228651 5.934703 1.810067 1.803394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12Cl2O2</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="1.37152"
                                 y3="3.38291"
                                 z3="-0.282363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.423927"
                                 y3="0.760088"
                                 z3="0.457288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.678237"
                                 y3="-1.787864"
                                 z3="0.283431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.433103"
                                 y3="-1.517901"
                                 z3="1.937791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.440785"
                                 y3="-0.631484"
                                 z3="-0.068845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.084952"
                                 y3="-2.014337"
                                 z3="-0.09187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.196953"
                                 y3="0.575081"
                                 z3="-0.191829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.976524"
                                 y3="-0.578315"
                                 z3="0.095369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.517063"
                                 y3="-2.488226"
                                 z3="-1.51016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.475179"
                                 y3="1.793508"
                                 z3="-0.143075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.630811"
                                 y3="0.672673"
                                 z3="0.15803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.704466"
                                 y3="0.596476"
                                 z3="-0.345131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.916676"
                                 y3="1.874523"
                                 z3="0.035095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.197109"
                                 y3="-2.229263"
                                 z3="0.936916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.543049"
                                 y3="-2.220396"
                                 z3="-0.839154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.293612"
                                 y3="-2.723912"
                                 z3="0.2429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.636805"
                                 y3="-2.563968"
                                 z3="-2.171155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.990081"
                                 y3="-3.487234"
                                 z3="-1.461749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.230458"
                                 y3="-1.792673"
                                 z3="-1.983513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.180303"
                                 y3="0.855206"
                                 z3="0.618596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.111917"
                                 y3="-0.375836"
                                 z3="-0.656931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.013769"
                                 y3="1.356719"
                                 z3="-1.082429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.424861"
                                 y3="2.839568"
                                 z3="0.090592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.791613"
                                 y3="-3.163187"
                                 z3="0.744704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.935108"
                                 y3="-2.407943"
                                 z3="-1.745247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.321466"
                                 y3="-1.468192"
                                 z3="-1.05477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.011822"
                                 y3="-3.154836"
                                 z3="-0.496575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12Cl2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">235.02249999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4775482 0.4333691 0.2592768</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= 7503 NPrTT= 36934 LenC2= 6801 LenP2D= 22220.</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= 190 RedAO= T EigKep= 3.28D-04 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27.</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">-1495.70440535364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.68990495370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014500399935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.88813640859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.198231454883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.89982107510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011684666514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98007245808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080251382983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98232428427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002251826191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98270183392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377549650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98280706472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000105230798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98280868558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001620862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284156329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032877706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284164999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284168911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284208020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000391091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284210561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284210726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284210740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284210741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1495.98284210742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1495.98284211</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">1.490585187599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.953110245958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.754420961451e+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=168242921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129496 IEndB=      129496 NGot=   402653184 MDV=   237894104</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894104 LenY=   237857563</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=  18145 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652720 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=168121559.</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= 18145 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 9.60D-15 1.19D-09 XBig12= 3.04D+02 8.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 9.60D-15 1.19D-09 XBig12= 8.55D+01 1.67D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 9.60D-15 1.19D-09 XBig12= 3.21D-01 6.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 9.60D-15 1.19D-09 XBig12= 2.32D-04 1.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 9.60D-15 1.19D-09 XBig12= 3.20D-08 2.15D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.60D-15 1.19D-09 XBig12= 5.23D-12 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.60D-15 1.19D-09 XBig12= 1.69D-15 3.98D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 392 with 84 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 144.05 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">176.343 6.745 167.574 -3.734 5.562 88.244</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">315.933 22.178 303.041 -10.311 11.131 150.857</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">PT1452.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-15T10:58:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-100.71612 -100.70955 -18.79814 -18.77508 -9.99792 -9.98353 -9.97934 -9.97567 -9.95720 -9.94375 -9.94138 -9.93566 -9.93522 -9.91405 -9.90085 -9.19503 -9.18857 -7.02096 -7.01429 -7.00707 -7.00654 -7.00068 -7.00024 -0.97386 -0.96840 -0.83076 -0.79736 -0.77378 -0.73508 -0.70693 -0.68862 -0.64149 -0.62499 -0.61067 -0.57539 -0.53689 -0.51021 -0.48060 -0.47474 -0.43670 -0.42580 -0.42245 -0.41339 -0.40640 -0.39913 -0.39507 -0.38799 -0.37556 -0.36517 -0.35761 -0.35619 -0.35103 -0.34150 -0.33104 -0.32394 -0.31247 -0.30351 -0.28149 -0.27510 -0.27217 -0.24751 -0.23183 -0.21691 -0.21295</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08434 -0.06054 -0.05436 -0.04321 -0.00556 0.03093 0.06568 0.07092 0.08956 0.10136 0.10437 0.11379 0.12322 0.13110 0.13494 0.13994 0.14462 0.15639 0.16416 0.16923 0.17645 0.19096 0.19361 0.19539 0.20552 0.21236 0.23573 0.23728 0.25094 0.25780 0.27246 0.28018 0.28480 0.29634 0.31164 0.31424 0.31952 0.33052 0.33792 0.34431 0.35292 0.36313 0.37139 0.37914 0.38615 0.40267 0.41014 0.41635 0.42147 0.42959 0.44320 0.46868 0.48127 0.49345 0.50343 0.51126 0.53153 0.54536 0.56640 0.57764 0.60392 0.60780 0.63022 0.65329 0.67733 0.68367 0.70026 0.70623 0.70935 0.75003 0.77267 0.80020 0.80752 0.84679 0.86636 0.87540 0.89262 0.91997 0.92511 0.93632 0.94900 0.97378 0.99041 1.00250 1.02589 1.04008 1.06214 1.08132 1.11320 1.12453 1.14286 1.16158 1.16638 1.17635 1.19160 1.20145 1.22240 1.24720 1.30264 1.34078 1.35863 1.66951 1.74351 5.87104 5.87942 5.90053 5.90876 5.91701 5.93557 8.78905 8.86278 22.26348 22.46504 22.51083 22.53822 22.57213 22.58528 22.62690 22.65720 22.67610 22.68678 22.79464 41.51831 41.54363 217.68560 217.77559</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl Cl O O C C C 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="27">-0.047905 -0.027749 -0.287815 -0.173060 0.300313 -0.326244 0.409738 0.271648 -0.703163 -0.302615 -0.288322 -0.811051 -0.277378 -0.079653 -0.513811 0.295416 0.229012 0.220713 0.231853 0.277569 0.218994 0.242795 0.282463 0.163271 0.212273 0.240992 0.241718</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Cl Cl O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.047905 -0.027749 -0.287815 -0.173060 0.300313 -0.030829 0.409738 0.271648 -0.021585 -0.302615 -0.288322 -0.071693 0.005085 0.083618 0.181171</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">-1.06828271e-01 -1.17505295e+00 -1.61991857e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.76342911e+02 6.74537336e+00 1.67574285e+02 -3.73352810e+00 5.56189888e+00 8.82436671e+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">-10.5615 -4.4035 -2.2411 0.0022 0.0029 0.0029 54.6323 60.9243 76.0030</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000088221 0.000085751 0.000181955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000038315 -0.000059049 0.000158547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000047122 0.000072586 -0.000010993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000006092 0.000049641 0.000069569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000061190 -0.000013702 0.000057382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000029790 0.000069916 0.000035927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000047024 -0.000004351 0.000002808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000105482 0.000008877 0.000016297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000081346 -0.000033899 0.000015919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000182282 0.000076837 -0.000086837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000008007 -0.000093586 -0.000040635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000045564 0.000039910 -0.000022731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000019866 0.000019290 -0.000032658</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="3.484524"
                        y3="1.138603"
                        z3="0.377942"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.612685"
                        y3="2.263402"
                        z3="0.139013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.65659"
                        y3="-0.207082"
                        z3="1.848237"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.491208"
                        y3="0.107177"
                        z3="-0.150266"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.799321"
                        y3="0.889979"
                        z3="-0.21211"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.440332"
                        y3="-1.319235"
                        z3="-0.224259"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.710938"
                        y3="0.862814"
                        z3="-0.000539"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.40958"
                        y3="0.991801"
                        z3="-1.640415"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.839694"
                        y3="-1.921598"
                        z3="-0.143078"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.953183"
                        y3="0.196165"
                        z3="0.096397"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.675512"
                        y3="-2.186747"
                        z3="-0.359562"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.03623"
                        y3="-1.202793"
                        z3="0.021816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.850419"
                        y3="0.479796"
                        z3="0.821539"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.097026"
                        y3="3.067667"
                        z3="-1.007178"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.54457"
                        y3="1.931986"
                        z3="0.089733"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.71682"
                        y3="1.525147"
                        z3="-2.313564"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.361538"
                        y3="1.555242"
                        z3="-1.620001"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.606345"
                        y3="0.000349"
                        z3="-2.082111"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.933593"
                        y3="-2.634654"
                        z3="0.61763"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.554868"
                        y3="-1.62093"
                        z3="-0.698991"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.498898"
                        y3="-3.014332"
                        z3="-1.067487"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.997322"
                        y3="-1.714886"
                        z3="0.10371"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.8643"
                        y3="0.913117"
                        z3="0.605039"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.496823"
                        y3="2.851436"
                        z3="-1.912037"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.165197"
                        y3="2.873894"
                        z3="-1.206417"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.95855"
                        y3="4.115325"
                        z3="-0.701362"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">235.02249999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12Cl2O2/c1-6(5-14)10-7(2)8(12)4-9(13)11(10)15-3/h4-6H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,12,15,13,14,6,7,10,11,5,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:27ClClOO1C3CC3C3CC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s5;s5;s3s5;s6;s1s7;s2s8;s7;s10s11;s4s6;s3;s6;s9;s9;s9;s12;s12;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
