<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226966</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-6.0400"
                        y3="-0.6587"
                        z3="0.0198"/>
                  <atom elementType="O" id="a2" x3="1.8352" y3="1.6819" z3="0.0116"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2682"
                        y3="2.5635"
                        z3="-0.0279"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.1154"
                        y3="0.1891"
                        z3="-0.0160"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1400"
                        y3="-0.7262"
                        z3="-0.0059"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.5755"
                        y3="-0.0195"
                        z3="-0.0068"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6946"
                        y3="-0.8807"
                        z3="-0.0127"/>
                  <atom elementType="C" id="a8" x3="2.6778" y3="0.5550" z3="0.0085"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4476"
                        y3="1.5672"
                        z3="-0.0091"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0070"
                        y3="-1.8216"
                        z3="-0.0097"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.0539"
                        y3="0.7736"
                        z3="0.0188"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.2593"
                        y3="-0.1094"
                        z3="1.2052"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.2712"
                        y3="-0.1267"
                        z3="-1.2107"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.3902"
                        y3="-1.6189"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9122"
                        y3="-0.3237"
                        z3="0.0145"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.6401"
                        y3="-0.3069"
                        z3="1.2134"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.6521"
                        y3="-0.3240"
                        z3="-1.2026"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3366"
                        y3="-0.4140"
                        z3="0.0095"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.2976"
                        y3="-1.8920"
                        z3="-0.0119"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.6211"
                        y3="-2.8379"
                        z3="-0.0202"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.4578"
                        y3="1.7812"
                        z3="0.0297"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.7304"
                        y3="-0.0268"
                        z3="2.1516"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.7517"
                        y3="-0.0577"
                        z3="-2.1634"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.0618"
                        y3="-2.4728"
                        z3="-0.0028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.9877"
                        y3="-0.1726"
                        z3="0.0223"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.1603"
                        y3="-0.3751"
                        z3="2.1653"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.1817"
                        y3="-0.4058"
                        z3="-2.1484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C15H9ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.6122999999999</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/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/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-17205.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=000226966.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7500MB</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">000226966</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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">18 8 9 9 6 7 9 7 8 10 12 13 19 11 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.7209 1.4071 1.3925 1.2269 1.475 1.3419 1.4887 1.4536 1.3896 1.397 1.3945 1.3946 1.0864 1.3934 1.398 1.0871 1.3931 1.0856 1.3949 1.0873 1.3949 1.0873 1.3965 1.0864 1.0861 1.395 1.0869 1.3949 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 4 4 12 4 4 5 2 2 5 2 2 3 5 5 14 8 8 15 6 6 16 6 6 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 7 9 9 8 10 10 12 13 13 5 19 19 5 11 11 3 4 4 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">122.0544 118.9988 120.3494 120.6459 118.8732 122.2587 118.8679 119.9972 119.9551 120.0477 121.0303 121.4356 117.5339 120.4428 117.7578 121.7994 120.9777 116.9479 122.0733 120.022 120.8464 119.1316 119.0035 120.8721 120.1244 119.9766 120.8691 119.1543 119.9798 120.8747 119.1455 120.29 119.846 119.864 120.0172 120.0325 119.9503 120.0033 119.1966 120.8001 119.9957 119.2006 120.8036 119.9974 120.0057 119.9969</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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 10 10 7 7 8 8 4 4 13 13 4 4 12 12 2 2 5 5 5 5 20 20 8 8 21 21 6 6 22 22 6 6 23 23 10 10 24 24 12 12 26 26 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 11 3 4 12 13 12 13 5 19 5 19 2 3 2 3 4 19 4 19 2 11 2 11 14 20 14 20 16 22 16 22 17 23 17 23 15 21 15 21 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 1 17 1 17 1 16 1 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-0.4695 179.461 -178.8049 0.8175 90.0068 -89.9927 -89.117 90.8835 -179.2853 0.5234 -0.1641 179.6445 178.6099 -1.7722 -0.4994 179.1185 0.5335 -179.2824 -179.6433 0.5408 -0.2239 179.8485 179.9468 0.0192 -179.8519 0.1362 -0.0287 179.9594 -179.9894 0.0553 0.0101 -179.9452 179.9995 -0.0556 0.0 179.9449 -179.9285 0.0515 0.001 179.981 0.0185 -179.9932 -179.9698 0.0185 -0.0116 179.9952 -179.9918 0.015 -0.0201 179.9997 179.9359 -0.0442 0.0 -179.9997 -179.9459 0.0545 0.002 179.9951 -179.9864 0.0068 179.9597 0.0201 -0.0605 179.9999 -179.9496 -0.01 0.0501 179.9896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">153</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= 8515 NPrTT= 43769 LenC2= 7374 LenP2D= 24555.</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= 206 RedAO= T EigKep= 6.79D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 15 out of a maximum of 153</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">0.00660 0.01232 0.01645 0.01808 0.01899 0.01997 0.02052 0.02111 0.02121 0.02126 0.02128 0.02141 0.02154 0.02155 0.02157 0.02157 0.02158 0.02163 0.02166 0.02176 0.02178 0.02205 0.02370 0.04893 0.12726 0.15289 0.15640 0.15976 0.16000 0.16002 0.16006 0.16037 0.16074 0.16319 0.20408 0.21962 0.22003 0.22434 0.23187 0.23436 0.24354 0.24775 0.24858 0.25024 0.25925 0.27821 0.29706 0.33095 0.34877 0.35131 0.35141 0.35161 0.35201 0.35225 0.35259 0.35282 0.35377 0.36215 0.37706 0.41078 0.41368 0.42280 0.42549 0.43200 0.44822 0.45756 0.46039 0.46195 0.46442 0.46646 0.46777 0.48616 0.50159 0.57121 0.85253</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.29512624D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00191197 0.00000165 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000108 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="143">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="143">3.44364 2.64003 2.74107 2.35516 2.81250 2.62505 2.80214 2.72544 2.69226 2.69372 2.69103 2.69255 2.07135 2.66381 2.65374 2.07165 2.66226 2.06654 2.66560 2.06330 2.66265 2.07043 2.68897 2.06824 2.06926 2.66001 2.06668 2.66169 2.06653 2.14416 2.12030 2.08190 2.08098 2.05915 2.16104 2.06298 2.13242 2.09046 2.06009 2.14949 2.07834 2.05517 2.10040 2.05381 2.12895 2.02011 2.03165 2.23142 2.10207 2.07811 2.10300 2.07039 2.08258 2.13022 2.11255 2.09014 2.08046 2.12109 2.09559 2.06585 2.09542 2.09671 2.09105 2.10654 2.08530 2.09134 2.07952 2.10173 2.10193 2.07163 2.10754 2.10390 2.08311 2.07876 2.12126 -0.00216 -3.13654 3.12769 -0.01891 2.59185 -0.52674 -0.54707 2.61752 3.11079 -0.05150 -0.03347 3.08743 -3.10834 0.02754 0.03587 -3.11145 0.01170 -3.10946 -3.13461 0.02741 0.00679 3.14085 -3.13036 0.00371 -3.14118 0.00193 -0.00432 3.13879 -3.09661 0.05391 0.02236 -3.11030 3.09946 -0.08185 -0.02008 3.08180 3.13387 -0.00663 -0.00039 -3.14089 0.00168 -3.14008 -3.14145 -0.00003 -0.00239 3.14042 3.13809 -0.00229 -0.00844 3.13537 3.12427 -0.01510 0.00381 3.12913 -3.09872 0.02660 0.00176 -3.14105 -3.13966 0.00071 -3.13822 -0.00869 0.00115 3.13068 3.14052 0.01096 0.01517 -3.11439</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="143">-0.00001 -0.00012 -0.00007 -0.00007 -0.00010 -0.00003 -0.00007 0.00004 0.00004 0.00000 -0.00014 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00004 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00008 0.00001 0.00007 0.00002 0.00001 0.00001 -0.00007 0.00006 -0.00001 -0.00003 0.00004 -0.00007 0.00002 0.00005 -0.00007 0.00002 0.00006 0.00001 0.00002 -0.00003 0.00005 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00006 -0.00003 0.00009 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00002 -0.00006 0.00007 -0.00001 0.00003 -0.00002 0.00005 -0.00006 0.00001 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="143">0.00011 -0.00009 0.00007 -0.00001 -0.00027 0.00004 -0.00008 -0.00001 0.00000 0.00002 -0.00006 0.00003 0.00004 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00007 0.00004 -0.00004 0.00003 0.00004 0.00000 -0.00001 -0.00009 0.00000 0.00009 -0.00001 0.00011 -0.00017 0.00018 -0.00001 0.00000 -0.00005 0.00006 0.00008 -0.00013 0.00005 0.00003 0.00002 -0.00004 -0.00007 0.00009 -0.00002 0.00009 -0.00007 -0.00002 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00008 0.00009 -0.00003 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00012 0.00013 0.00000 -0.00001 0.00002 0.00006 -0.00007 0.00002 0.00004 0.00003 -0.00033 -0.00025 0.00000 0.00008 -0.00009 -0.00001 -0.00039 0.00005 -0.00030 0.00014 0.00046 0.00054 0.00037 0.00046 0.00008 -0.00035 0.00020 -0.00024 0.00005 0.00007 -0.00005 -0.00004 -0.00006 -0.00006 0.00006 0.00005 0.00006 0.00012 -0.00002 0.00004 -0.00011 0.00014 -0.00003 0.00022 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00007 0.00008 0.00001 0.00002 0.00003 0.00024 -0.00021 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00022 -0.00007 -0.00023 -0.00008 0.00017 0.00002 -0.00004 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="143">-0.00012 -0.00027 -0.00016 -0.00012 -0.00006 -0.00010 -0.00014 0.00017 0.00010 -0.00002 -0.00029 0.00002 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00001 0.00006 0.00006 0.00010 -0.00004 -0.00001 0.00002 0.00002 -0.00016 0.00003 0.00010 0.00006 -0.00009 0.00001 -0.00027 0.00025 0.00000 -0.00014 0.00014 -0.00026 0.00008 0.00018 -0.00032 -0.00002 0.00033 0.00013 0.00000 -0.00013 0.00010 -0.00001 -0.00008 -0.00007 0.00008 -0.00001 0.00000 0.00013 -0.00012 0.00005 -0.00003 -0.00002 -0.00021 -0.00033 0.00054 -0.00004 0.00015 -0.00011 0.00010 0.00004 -0.00014 -0.00011 -0.00031 0.00042 0.00002 0.00015 -0.00017 0.00017 -0.00025 0.00008 0.00075 0.00082 -0.00227 -0.00198 -0.00181 -0.00194 -0.00167 -0.00180 -0.00002 -0.00065 -0.00015 -0.00078 0.00152 0.00186 0.00166 0.00199 -0.00114 -0.00051 -0.00093 -0.00031 0.00084 0.00076 0.00065 0.00057 -0.00075 -0.00049 -0.00055 -0.00029 -0.00017 -0.00050 -0.00004 -0.00037 0.00058 0.00047 0.00046 0.00035 -0.00036 -0.00027 -0.00028 -0.00019 0.00026 0.00020 -0.00001 -0.00007 -0.00003 0.00016 -0.00013 0.00006 -0.00035 0.00015 -0.00002 0.00048 -0.00046 -0.00066 -0.00033 -0.00053 0.00004 -0.00015 0.00010 -0.00009 0.00054 0.00035 0.00004 -0.00015 -0.00014 0.00005 0.00005 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="143">0.00000 -0.00036 -0.00009 -0.00013 -0.00034 -0.00006 -0.00022 0.00015 0.00011 0.00000 -0.00035 0.00005 0.00006 0.00005 0.00002 -0.00004 -0.00005 -0.00001 0.00013 0.00010 0.00006 -0.00001 0.00004 0.00002 0.00001 -0.00025 0.00002 0.00020 0.00005 0.00002 -0.00016 -0.00009 0.00024 0.00000 -0.00019 0.00020 -0.00018 -0.00005 0.00023 -0.00029 0.00000 0.00028 0.00006 0.00009 -0.00015 0.00019 -0.00008 -0.00010 -0.00013 0.00014 -0.00002 -0.00002 0.00016 -0.00014 0.00004 -0.00011 0.00008 -0.00025 -0.00028 0.00054 -0.00003 0.00015 -0.00013 0.00013 0.00006 -0.00018 -0.00012 -0.00043 0.00055 0.00001 0.00014 -0.00015 0.00023 -0.00032 0.00010 0.00079 0.00085 -0.00260 -0.00223 -0.00181 -0.00186 -0.00176 -0.00181 -0.00041 -0.00059 -0.00046 -0.00064 0.00198 0.00240 0.00203 0.00245 -0.00105 -0.00087 -0.00074 -0.00055 0.00089 0.00082 0.00060 0.00053 -0.00081 -0.00055 -0.00049 -0.00024 -0.00012 -0.00039 -0.00007 -0.00034 0.00047 0.00061 0.00042 0.00057 -0.00035 -0.00025 -0.00028 -0.00018 0.00023 0.00018 -0.00003 -0.00008 0.00000 0.00015 -0.00011 0.00004 -0.00027 0.00023 0.00000 0.00050 -0.00043 -0.00041 -0.00055 -0.00053 0.00003 -0.00012 0.00007 -0.00008 0.00032 0.00028 -0.00019 -0.00023 0.00003 0.00007 0.00001 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="143">3.44364 2.63966 2.74098 2.35503 2.81217 2.62499 2.80192 2.72560 2.69237 2.69372 2.69067 2.69260 2.07141 2.66385 2.65376 2.07161 2.66221 2.06653 2.66574 2.06341 2.66271 2.07041 2.68900 2.06826 2.06927 2.65976 2.06670 2.66188 2.06658 2.14418 2.12014 2.08182 2.08122 2.05915 2.16085 2.06318 2.13224 2.09042 2.06031 2.14920 2.07835 2.05546 2.10046 2.05390 2.12880 2.02029 2.03156 2.23132 2.10195 2.07825 2.10298 2.07037 2.08274 2.13008 2.11258 2.09003 2.08054 2.12084 2.09530 2.06639 2.09540 2.09686 2.09093 2.10666 2.08536 2.09116 2.07940 2.10130 2.10248 2.07164 2.10768 2.10375 2.08333 2.07844 2.12135 -0.00137 -3.13569 3.12510 -0.02115 2.59004 -0.52860 -0.54883 2.61571 3.11038 -0.05209 -0.03393 3.08678 -3.10636 0.02994 0.03790 -3.10900 0.01064 -3.11033 -3.13535 0.02687 0.00768 -3.14151 -3.12976 0.00423 3.14120 0.00138 -0.00481 3.13856 -3.09673 0.05352 0.02230 -3.11064 3.09993 -0.08124 -0.01966 3.08236 3.13352 -0.00688 -0.00067 -3.14107 0.00191 -3.13991 -3.14149 -0.00011 -0.00239 3.14057 3.13798 -0.00225 -0.00871 3.13560 3.12427 -0.01460 0.00339 3.12872 -3.09927 0.02606 0.00179 -3.14118 -3.13959 0.00063 -3.13790 -0.00841 0.00096 3.13045 3.14055 0.01103 0.01518 -3.11434</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">0.000140 0.000033 0.007806 0.001912</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">-5.636207e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">18 8 9 9 6 7 9 7 8 10 12 13 19 11 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8223 1.397 1.4505 1.2463 1.4883 1.3891 1.4828 1.4422 1.4247 1.4255 1.424 1.4248 1.0961 1.4096 1.4043 1.0963 1.4088 1.0936 1.4106 1.0919 1.409 1.0956 1.4229 1.0945 1.095 1.4076 1.0936 1.4085 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</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 7 7 8 4 4 12 4 4 5 2 2 5 2 2 3 5 5 14 8 8 15 6 6 16 6 6 17 10 10 15 11 11 14 12 12 18 13 13 18 1 1 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">9 7 9 9 8 10 10 12 13 13 5 19 19 5 11 11 3 4 4 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 16 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">122.8511 121.4841 119.2843 119.2314 117.9808 123.8185 118.2001 122.1784 119.7748 118.0342 123.1567 119.0803 117.7528 120.3438 117.6748 121.9801 115.7436 116.4047 127.851 120.44 119.067 120.4929 118.6246 119.323 122.0523 121.0401 119.7563 119.2016 121.5294 120.0682 118.3646 120.059 120.1325 119.8085 120.6956 119.4791 119.8252 119.1478 120.4204 120.4317 118.6956 120.7533 120.5445 119.3533 119.1041 121.5391</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">9 9 8 8 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 10 10 7 7 8 8 4 4 13 13 4 4 12 12 2 2 5 5 5 5 20 20 8 8 21 21 6 6 22 22 6 6 23 23 10 10 24 24 12 12 26 26 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">5 11 3 4 12 13 12 13 5 19 5 19 2 3 2 3 4 19 4 19 2 11 2 11 14 20 14 20 16 22 16 22 17 23 17 23 15 21 15 21 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 1 17 1 17 1 16 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">-0.1236 -179.7106 179.2037 -1.0837 148.5021 -30.1802 -31.3449 149.9728 178.235 -2.9506 -1.9179 176.8965 -178.0945 1.5777 2.055 -178.2728 0.6702 -178.159 -179.6001 1.5707 0.3888 -180.0424 -179.3564 0.2124 180.0235 0.1106 -0.2473 179.8397 -177.423 3.0886 1.2813 -178.2072 177.5858 -4.6896 -1.1507 176.574 179.5576 -0.3801 -0.0222 -179.9599 0.0962 -179.9135 -179.992 -0.0018 -0.1369 179.9328 179.799 -0.1312 -0.4836 179.6437 179.0076 -0.8651 0.2184 179.2861 -177.5438 1.524 0.1009 -179.9691 -179.8894 0.0407 -179.8067 -0.4978 0.066 179.3748 179.9387 0.6282 0.8689</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.0400"
                                 y3="-0.6587"
                                 z3="0.0198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.8352" y3="1.6819" z3="0.0116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.2682"
                                 y3="2.5635"
                                 z3="-0.0279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.1154"
                                 y3="0.1891"
                                 z3="-0.0160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.1400"
                                 y3="-0.7262"
                                 z3="-0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.5755"
                                 y3="-0.0195"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6946"
                                 y3="-0.8807"
                                 z3="-0.0127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.6778" y3="0.5550" z3="0.0085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4476"
                                 y3="1.5672"
                                 z3="-0.0091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0070"
                                 y3="-1.8216"
                                 z3="-0.0097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.0539"
                                 y3="0.7736"
                                 z3="0.0188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.2593"
                                 y3="-0.1094"
                                 z3="1.2052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.2712"
                                 y3="-0.1267"
                                 z3="-1.2107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.3902"
                                 y3="-1.6189"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.9122"
                                 y3="-0.3237"
                                 z3="0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.6401"
                                 y3="-0.3069"
                                 z3="1.2134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.6521"
                                 y3="-0.3240"
                                 z3="-1.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3366"
                                 y3="-0.4140"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.2976"
                                 y3="-1.8920"
                                 z3="-0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.6211"
                                 y3="-2.8379"
                                 z3="-0.0202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.4578"
                                 y3="1.7812"
                                 z3="0.0297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.7304"
                                 y3="-0.0268"
                                 z3="2.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.7517"
                                 y3="-0.0577"
                                 z3="-2.1634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.0618"
                                 y3="-2.4728"
                                 z3="-0.0028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.9877"
                                 y3="-0.1726"
                                 z3="0.0223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.1603"
                                 y3="-0.3751"
                                 z3="2.1653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.1817"
                                 y3="-0.4058"
                                 z3="-2.1484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H9ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.6122999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="206">0.74381 1.22405 0.97430 1.00997 1.08757 0.92273 1.78344 1.80192 1.80367 0.22823 0.22759 0.22684 0.68517 0.91073 0.93978 0.52685 0.95376 0.95132 1.13231 0.85932 0.94889 0.88773 1.03890 1.17715 1.23443 0.15110 0.33972 0.45537 1.13250 0.85914 0.97750 0.84791 1.20995 1.16688 1.01119 0.34243 0.26672 0.35718 1.17429 0.81380 0.75093 0.46277 0.93465 0.90490 0.79026 -0.09694 -0.05288 0.26316 1.17423 0.81391 0.75630 0.34910 0.92960 0.92615 0.80881 -0.12793 -0.25205 0.22132 1.17428 0.81383 0.75277 0.42907 0.90269 0.79865 0.93289 -0.13607 0.20858 -0.21131 1.17438 0.81380 0.75761 0.54173 0.92078 0.96806 0.73560 0.03899 0.20751 0.21672 1.17437 0.81376 0.77268 0.32693 0.90257 0.83110 0.83139 -0.04995 0.04147 0.19038 1.17450 0.81384 0.79648 0.23464 0.79301 0.92588 0.77103 0.13791 0.13702 0.16343 1.17434 0.81402 0.75338 0.54930 0.93232 0.94190 0.75920 0.07851 0.16704 0.23951 1.17431 0.81406 0.75187 0.52910 0.91166 0.96054 0.77734 0.05841 0.13851 0.23337 1.17436 0.81396 0.75494 0.53208 0.92205 0.76725 0.94105 0.06962 0.22904 0.16689 1.17436 0.81397 0.75504 0.53172 0.92174 0.76693 0.94146 0.06772 0.22903 0.16912 1.17436 0.81411 0.75385 0.52462 0.92996 0.93736 0.76231 0.04996 0.07041 0.23849 1.17439 0.81411 0.75797 0.52325 0.95298 0.92025 0.74833 0.13694 -0.05185 0.23483 1.17435 0.81406 0.75348 0.50160 0.92476 0.77730 0.93198 0.02179 0.22090 0.07482 1.17435 0.81405 0.75344 0.50178 0.92531 0.77732 0.93132 0.02451 0.22141 0.07161 1.17436 0.81399 0.75313 0.61582 0.79852 0.83551 0.96914 -0.06409 0.24489 0.03139 0.51733 0.21011 0.51868 0.23280 0.51340 0.21469 0.51775 0.23003 0.51774 0.22965 0.51904 0.24041 0.51832 0.23648 0.51583 0.22796 0.51578 0.22810</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.6740 -4.5367 0.0266</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8379</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.0062 -117.2141 -104.1555</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0641 0.0915 0.2297</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7857 -9.4222 3.6365 -2.0641 0.0915 0.2297</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">279.7826 -24.5729 -0.4791 68.9772 6.1483 -0.0840 7.7868 11.0991 0.0040 -0.1176</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7608.9098 -940.4245 -325.2209 -131.3557 7.6108 -115.2067 1.1119 1.8439 0.0784 -1419.0948 -1350.8366 -220.9687 1.7515 0.5088 -7.2365</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-6.193759"
                                 y3="-0.705139"
                                 z3="-0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.886076"
                                 y3="1.539007"
                                 z3="0.705078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.180504"
                                 y3="2.42646"
                                 z3="1.116548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.123125"
                                 y3="0.160039"
                                 z3="0.178439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.176786"
                                 y3="-0.721194"
                                 z3="-0.18903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.600344"
                                 y3="-0.00279"
                                 z3="0.098518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.740886"
                                 y3="-0.853507"
                                 z3="-0.216346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.726087"
                                 y3="0.506796"
                                 z3="0.280047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.439607"
                                 y3="1.431326"
                                 z3="0.694141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.076107"
                                 y3="-1.748596"
                                 z3="-0.598412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.117031"
                                 y3="0.726645"
                                 z3="0.34317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.48391"
                                 y3="0.629428"
                                 z3="1.019101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.166835"
                                 y3="-0.836533"
                                 z3="-0.908515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.464162"
                                 y3="-1.543284"
                                 z3="-0.541738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.982805"
                                 y3="-0.304444"
                                 z3="-0.07159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.876687"
                                 y3="0.41567"
                                 z3="0.954244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.556301"
                                 y3="-1.056863"
                                 z3="-0.986996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.39483"
                                 y3="-0.429247"
                                 z3="-0.045269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.322739"
                                 y3="-1.810671"
                                 z3="-0.548691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.668813"
                                 y3="-2.700272"
                                 z3="-0.959293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.491453"
                                 y3="1.685938"
                                 z3="0.711206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.082544"
                                 y3="1.297489"
                                 z3="1.783786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.523517"
                                 y3="-1.294253"
                                 z3="-1.668134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.150072"
                                 y3="-2.335083"
                                 z3="-0.858656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.065798"
                                 y3="-0.148285"
                                 z3="-0.029478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.545469"
                                 y3="0.901854"
                                 z3="1.670064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.9786"
                                 y3="-1.68999"
                                 z3="-1.772292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H9ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.6122999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.427921 0.000000 6.894837 2.286402 0.000000 6.140109 2.493148 2.453570 0.000000 8.370718 2.447948 4.143558 2.490220 0.000000 4.652790 3.860075 2.992255 1.488313 3.855580 0.000000 6.936680 2.807953 3.658381 1.389117 1.442241 2.510820 0.000000 9.011480 1.397043 3.582334 2.872033 1.424684 4.360119 2.457204 0.000000 7.018379 1.450512 1.246298 1.482830 2.903639 2.563758 2.477946 2.500843 0.000000 9.339789 3.731433 5.565761 3.805453 1.425457 5.040114 2.529904 2.445608 4.328248 0.000000 10.420817 2.401681 4.685754 4.281017 2.478715 5.768909 3.769389 1.409626 3.760745 2.845509 0.000000 4.108743 4.474676 2.923098 2.549577 5.000584 1.424030 3.758289 5.263583 3.048868 6.259803 6.636171 0.000000 4.102175 4.967188 4.323600 2.520194 4.404316 1.424835 2.989018 5.211324 3.808573 5.330710 6.595242 2.442392 0.000000 10.698466 4.207326 6.331011 4.946025 2.456079 6.289776 3.800586 2.810528 5.154876 1.404301 2.460923 7.445307 6.678633 0.000000 11.183938 3.686632 5.960643 5.133106 2.839229 6.592252 4.279755 2.423744 4.923402 2.449207 1.408806 7.603523 7.218097 1.422939 0.000000 2.795878 5.876513 4.210866 3.841413 6.264509 2.467613 4.929815 6.637731 4.441803 7.445545 8.023070 1.410577 2.821609 8.697427 8.947710 0.000000 2.793123 6.262677 5.287196 3.824367 5.798077 2.472888 4.370477 6.596880 4.998458 6.679695 7.989385 2.831611 1.409014 8.047526 8.620930 2.457522 0.000000 1.822297 6.624713 5.221630 4.317958 6.579668 2.830493 5.156049 7.189538 5.232613 7.606678 8.598764 2.430080 2.423847 8.942555 9.378502 1.407616 1.408503 0.000000 6.622388 3.903370 4.580344 2.147373 2.180322 2.717639 1.096113 3.439991 3.474022 2.754517 4.650811 4.036004 2.697480 4.150051 4.920626 4.985037 3.975838 4.941378 0.000000 9.121463 4.621071 6.221825 4.155807 2.179942 5.159562 2.771176 3.438682 4.977279 1.096271 3.941765 6.446045 5.182625 2.176292 3.447110 7.497620 6.438447 7.475831 2.542449 0.000000 10.982317 2.609524 4.747616 4.889431 3.458669 6.351156 4.623406 2.166285 4.059873 3.938823 1.093565 7.061636 7.301996 3.463883 2.194497 8.467492 8.670247 9.165821 5.584961 5.035019 0.000000 4.960236 4.119694 2.310311 2.776734 5.109694 2.182515 4.074195 5.099937 2.750724 6.447106 6.390302 1.091854 3.436515 7.505825 7.478487 2.164416 3.923285 3.416684 4.570174 6.788370 6.672237 0.000000 4.949854 5.028402 4.837545 2.736037 4.025964 2.189712 2.725705 5.009822 4.106456 4.744184 6.320218 3.441531 1.095622 6.097794 6.772068 3.916390 2.156968 3.409745 2.220023 4.478279 7.121984 4.352630 0.000000 11.483000 5.301651 7.415441 5.925184 3.448691 7.205823 4.695588 3.904949 6.227800 2.170950 3.447570 8.401903 7.468954 1.094466 2.184250 9.609143 8.800639 9.767239 4.865617 2.510007 4.366561 8.514036 6.802601 0.000000 12.272673 4.566903 6.852662 6.200086 3.934222 7.668591 5.374658 3.417398 5.888363 3.438449 2.168424 8.648807 8.307987 2.184873 1.095004 10.006936 9.712216 10.464412 6.001320 4.349333 2.528152 8.471934 7.848321 2.511608 0.000000 2.926871 6.534672 4.656579 4.725713 7.160951 3.458598 5.880934 7.413754 5.107226 8.382082 8.765287 2.178990 3.915222 9.593968 9.760970 1.093638 3.446012 2.176440 5.998343 8.481433 9.121412 2.497091 5.009855 10.529754 10.797696 0.000000 2.923937 7.138501 6.302070 4.700282 6.429156 3.464488 5.039268 7.347842 5.945289 7.151945 8.709452 3.925006 2.181053 8.533230 9.225991 3.446475 1.093561 2.178378 4.473621 6.772720 9.450209 5.016548 2.488953 9.196930 10.310392 4.346127 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1977903 0.1566463 0.1400241</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= 196 196 196 196 196 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="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= 8515 NPrTT= 43769 LenC2= 7342 LenP2D= 24330.</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= 206 RedAO= T EigKep= 7.14D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 195 195 195 195 195 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">-1186.14681820814</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.01500853114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.131809677004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.31069154996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295683018825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.30783623612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002855313843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.41738828578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109552049666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46492921096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047540925176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46577469412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000845483159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46629914305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000524448932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46636411095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064967902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46636572682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001615871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639840847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032681647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639859379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639851019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639891244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639895710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639895802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639895817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639895818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.46639895815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1186.46639896</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.182687537628e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.290811077399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.669000557477e+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=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   983040000 MDV=   755588436</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   755588436 LenY=   755545559</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.44544825e+00 -1.78488716e+00 1.04487330e-02</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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045450237 -0.006434605 0.000266104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020717187 0.006492209 0.000238039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010180356 0.032471234 0.000238355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005454176 0.014283311 0.001538538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022919750 -0.015349992 -0.000230755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012069172 0.010689509 -0.000922898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029986936 -0.018412153 -0.000032073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000115543 0.021318713 0.000108549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019110357 -0.030717670 -0.001272565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011528456 -0.011407912 0.000007192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005399712 0.012848171 0.000212472</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001494459 0.000175254 0.008560256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001749871 -0.000049507 -0.008458421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000361480 -0.015495407 -0.000128668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008804747 0.003357247 0.000113951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004706337 -0.001189419 0.012683686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004893357 -0.001440166 -0.012720232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029659801 0.004323354 -0.000175528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003884654 -0.005281063 -0.000177482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004633719 -0.004429841 -0.000072914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077904 0.006377451 0.000045660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003400104 0.001105463 0.003720770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003373977 0.001085021 -0.003709941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003457974 -0.004673132 -0.000025241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005635621 0.001612153 0.000035373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485026 -0.000616304 0.003712522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004470506 -0.000641919 -0.003554748</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045450237</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011395969</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">-1186.48733500093</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48739720763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062206697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48738930475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007902881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48739795596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008651212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737559443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022361532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737553584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737568183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737585195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737587488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737587573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737587595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48737587595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1186.48737588</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.181628724484e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.251247263966e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.649806457233e+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=231886333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148384 IEndB=      148384 NGot=   983040000 MDV=   755588436</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   755588436 LenY=   755545559</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=  21321 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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.181628724484D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3217.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 14:39:43 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Cl O O C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.001755 -0.224922 -0.171398 0.055059 0.400564 0.334622 -0.375178 0.165312 0.052257 -0.409523 -0.349161 -0.371248 -0.371087 -0.255425 -0.211200 -0.195040 -0.195106 -0.172671 0.272558 0.248517 0.271909 0.252228 0.252612 0.240553 0.245198 0.256206 0.256120</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="206">0.74383 1.22402 0.97461 1.01036 1.08843 0.92808 1.78233 1.80224 1.80294 0.22886 0.22767 0.22747 0.66377 0.91343 0.92388 0.57256 0.96566 0.97144 1.13238 0.85925 0.95239 0.90124 1.02732 1.17960 1.21651 0.18540 0.35423 0.43951 1.13253 0.85912 0.97785 0.86278 1.23240 1.10623 1.03546 0.37134 0.27176 0.35169 1.17432 0.81389 0.74899 0.47614 0.91941 0.87723 0.81220 -0.09805 -0.07774 0.22752 1.17427 0.81391 0.75279 0.39919 0.92055 0.89771 0.82024 -0.14230 -0.18272 0.16845 1.17434 0.81388 0.75081 0.46899 0.89293 0.84181 0.86963 -0.13142 0.07273 -0.11475 1.17439 0.81384 0.75236 0.59851 0.92263 0.92828 0.75602 0.02950 0.18786 0.22329 1.17442 0.81379 0.77299 0.35398 0.89797 0.82835 0.81308 -0.04952 0.05878 0.17240 1.17459 0.81380 0.79475 0.28256 0.76860 0.89551 0.78482 0.14425 0.12369 0.15642 1.17439 0.81404 0.75321 0.56080 0.92485 0.90778 0.77747 0.07517 0.17185 0.23229 1.17434 0.81408 0.75124 0.54533 0.90046 0.93028 0.79865 0.06062 0.14351 0.22351 1.17440 0.81397 0.75558 0.57241 0.91126 0.82648 0.86835 0.03899 0.19210 0.19813 1.17438 0.81400 0.75231 0.55868 0.92154 0.81651 0.87332 0.09882 0.20806 0.16402 1.17439 0.81415 0.75300 0.53747 0.92319 0.90488 0.78303 0.05110 0.08876 0.22099 1.17444 0.81414 0.75800 0.54202 0.94643 0.88722 0.76108 0.13428 -0.01149 0.20061 1.17438 0.81407 0.75301 0.52878 0.92875 0.82405 0.86533 0.06345 0.14805 0.12175 1.17437 0.81407 0.75192 0.52841 0.91191 0.83417 0.87359 0.00041 0.19556 0.14141 1.17452 0.81397 0.75231 0.64746 0.75362 0.86854 0.90580 -0.04132 0.15120 0.08144 0.51426 0.22934 0.51452 0.24463 0.50940 0.22239 0.50984 0.20783 0.51630 0.24482 0.51477 0.24850 0.51439 0.24641 0.51101 0.23072 0.51158 0.23201</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 O O C C C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.051579 -0.247827 -0.201153 0.126089 0.377901 0.361049 -0.386666 0.163765 0.061004 -0.391835 -0.342023 -0.351664 -0.381660 -0.250968 -0.206730 -0.221609 -0.225818 -0.107551 0.256402 0.240841 0.268203 0.282328 0.238885 0.236723 0.239205 0.258276 0.256413</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">1.46631097e+00 -1.60204038e+00 -6.27029993e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7270 -4.0720 -1.5938</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.7456</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.7392 -113.8321 -109.3211</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1859 -2.2674 3.3191</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.2250 -4.8680 -0.3570 -4.1859 -2.2674 3.3191</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">306.8535 -9.3780 -20.7779 55.7618 16.6887 -1.3318 22.1119 5.2413 -29.0723 -5.0039</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8038.2087 -952.5388 -390.8190 -187.3000 -43.8417 -111.4337 -205.0224 17.5147 -188.5524 -1459.4435 -1434.7932 -217.4519 35.7558 -7.7474 -24.7495</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">-1186.4873759</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.937E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.281E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8846373,-3.6192443,-0.2653931,-3.1121162,-1.6857412,2.4676516</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H9Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.466311 -1.6020404 -0.62703</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="-6.19375862"
                        y3="-0.7051386"
                        z3="-0.13749974">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016525 -0.000017242 -0.000029106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006654 -0.000094982 -0.000093287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002099 -0.000097681 0.000022071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010249 0.000049053 0.000023999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000082602 0.000026859 0.000008702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000018893 0.000079517 0.000081555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000075116 -0.000045841 -0.000036692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000094400 0.000134201 0.000093600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019925 0.000061642 -0.000011544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000052484 -0.000041438 0.000016362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006463 0.000001957 -0.000007993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000120323 -0.000042639 -0.000103191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000988 -0.000052985 -0.000093360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000422 -0.000013584 -0.000016020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000027459 0.000032481 0.000014543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000130296 -0.000108984 -0.000083166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017118 -0.000013125 -0.000021315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000014884 0.000101346 0.000135092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022688 -0.000010011 0.000008946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012883 0.000003020 0.000013406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000015521 -0.000006009 -0.000007261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023603 0.000012732 0.000025154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000044684 0.000007090 0.000042313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000019688 0.000006517 0.000006367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006327 -0.000014233 0.000002164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000042336 0.000041900 0.000023151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000026677 0.000000439 -0.000014490</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.88607593"
                        y3="1.53900662"
                        z3="0.70507805"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.180504"
                        y3="2.42645993"
                        z3="1.11654817"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.12312489"
                        y3="0.16003942"
                        z3="0.17843868"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.17678558"
                        y3="-0.7211944"
                        z3="-0.18902983"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60034389"
                        y3="-0.00279014"
                        z3="0.09851767"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7408862"
                        y3="-0.85350687"
                        z3="-0.2163461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.72608685"
                        y3="0.50679629"
                        z3="0.2800465"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4396073"
                        y3="1.43132575"
                        z3="0.69414093"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0761073"
                        y3="-1.74859604"
                        z3="-0.59841171"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.11703126"
                        y3="0.72664535"
                        z3="0.34316996"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48391005"
                        y3="0.62942754"
                        z3="1.01910056"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.16683504"
                        y3="-0.83653287"
                        z3="-0.90851493"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46416194"
                        y3="-1.54328444"
                        z3="-0.54173772"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9828052"
                        y3="-0.30444392"
                        z3="-0.07158976"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.87668739"
                        y3="0.41567006"
                        z3="0.95424358"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.55630068"
                        y3="-1.05686327"
                        z3="-0.98699582"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.39482963"
                        y3="-0.42924725"
                        z3="-0.04526908"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.32273922"
                        y3="-1.81067086"
                        z3="-0.54869071"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66881348"
                        y3="-2.70027199"
                        z3="-0.95929337"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.49145295"
                        y3="1.68593789"
                        z3="0.71120553"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.08254359"
                        y3="1.29748894"
                        z3="1.78378594"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.52351715"
                        y3="-1.29425296"
                        z3="-1.66813438"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.1500722"
                        y3="-2.33508296"
                        z3="-0.85865603"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.06579836"
                        y3="-0.14828518"
                        z3="-0.02947843"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.54546915"
                        y3="0.90185393"
                        z3="1.67006447"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9785997"
                        y3="-1.68998996"
                        z3="-1.77229241"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.6122999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226966</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H9ClO2)]</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="-6.19376"
                        y3="-0.70514"
                        z3="-0.1375"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.88608"
                        y3="1.53901"
                        z3="0.70508"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.1805"
                        y3="2.42646"
                        z3="1.11655"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.12313"
                        y3="0.16004"
                        z3="0.17844"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.17679"
                        y3="-0.72119"
                        z3="-0.18903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.60034"
                        y3="-0.00279"
                        z3="0.09852"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.74089"
                        y3="-0.85351"
                        z3="-0.21635"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.72609"
                        y3="0.5068"
                        z3="0.28005"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.43961"
                        y3="1.43133"
                        z3="0.69414"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.07611"
                        y3="-1.7486"
                        z3="-0.59841"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.11703"
                        y3="0.72665"
                        z3="0.34317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48391"
                        y3="0.62943"
                        z3="1.0191"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.16683"
                        y3="-0.83653"
                        z3="-0.90852"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46416"
                        y3="-1.54328"
                        z3="-0.54174"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.98281"
                        y3="-0.30444"
                        z3="-0.07159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.87669"
                        y3="0.41567"
                        z3="0.95424"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5563"
                        y3="-1.05686"
                        z3="-0.9870"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.39483"
                        y3="-0.42925"
                        z3="-0.04527"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.32274"
                        y3="-1.81067"
                        z3="-0.54869"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.66881"
                        y3="-2.70027"
                        z3="-0.95929"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.49145"
                        y3="1.68594"
                        z3="0.71121"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.08254"
                        y3="1.29749"
                        z3="1.78379"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.52352"
                        y3="-1.29425"
                        z3="-1.66813"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.15007"
                        y3="-2.33508"
                        z3="-0.85866"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.0658"
                        y3="-0.14829"
                        z3="-0.02948"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.54547"
                        y3="0.90185"
                        z3="1.67006"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9786"
                        y3="-1.68999"
                        z3="-1.77229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C15H9ClO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.6122999999999</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/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/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-17988.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=000226966-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000226966</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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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">0.000197 0.000055 0.017759 0.006067</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.249302e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1233.3246744980</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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="-6.193759"
                                 y3="-0.705139"
                                 z3="-0.1375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.886076"
                                 y3="1.539007"
                                 z3="0.705078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.180504"
                                 y3="2.42646"
                                 z3="1.116548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.123125"
                                 y3="0.160039"
                                 z3="0.178439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.176786"
                                 y3="-0.721194"
                                 z3="-0.18903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.600344"
                                 y3="-0.00279"
                                 z3="0.098518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.740886"
                                 y3="-0.853507"
                                 z3="-0.216346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.726087"
                                 y3="0.506796"
                                 z3="0.280047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.439607"
                                 y3="1.431326"
                                 z3="0.694141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.076107"
                                 y3="-1.748596"
                                 z3="-0.598412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.117031"
                                 y3="0.726645"
                                 z3="0.34317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.48391"
                                 y3="0.629428"
                                 z3="1.019101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.166835"
                                 y3="-0.836533"
                                 z3="-0.908515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.464162"
                                 y3="-1.543284"
                                 z3="-0.541738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.982805"
                                 y3="-0.304444"
                                 z3="-0.07159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.876687"
                                 y3="0.41567"
                                 z3="0.954244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.556301"
                                 y3="-1.056863"
                                 z3="-0.986996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.39483"
                                 y3="-0.429247"
                                 z3="-0.045269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.322739"
                                 y3="-1.810671"
                                 z3="-0.548691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.668813"
                                 y3="-2.700272"
                                 z3="-0.959293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.491453"
                                 y3="1.685938"
                                 z3="0.711206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.082544"
                                 y3="1.297489"
                                 z3="1.783786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.523517"
                                 y3="-1.294253"
                                 z3="-1.668134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.150072"
                                 y3="-2.335083"
                                 z3="-0.858656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="6.065798"
                                 y3="-0.148285"
                                 z3="-0.029478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.545469"
                                 y3="0.901854"
                                 z3="1.670064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.9786"
                                 y3="-1.68999"
                                 z3="-1.772292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H9ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.6122999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.427922 0.000000 6.894838 2.286402 0.000000 6.140110 2.493149 2.453570 0.000000 8.370719 2.447948 4.143558 2.490220 0.000000 4.652791 3.860075 2.992254 1.488313 3.855580 0.000000 6.936680 2.807954 3.658381 1.389117 1.442242 2.510820 0.000000 9.011481 1.397043 3.582334 2.872033 1.424684 4.360119 2.457204 0.000000 7.018380 1.450513 1.246297 1.482831 2.903640 2.563758 2.477946 2.500844 0.000000 9.339789 3.731433 5.565761 3.805453 1.425457 5.040113 2.529904 2.445608 4.328248 0.000000 10.420818 2.401681 4.685754 4.281016 2.478714 5.768909 3.769389 1.409625 3.760745 2.845508 0.000000 4.108744 4.474676 2.923098 2.549577 5.000585 1.424030 3.758289 5.263583 3.048867 6.259803 6.636170 0.000000 4.102176 4.967188 4.323600 2.520194 4.404317 1.424835 2.989018 5.211324 3.808573 5.330709 6.595242 2.442393 0.000000 10.698466 4.207326 6.331011 4.946025 2.456079 6.289776 3.800586 2.810527 5.154876 1.404301 2.460923 7.445307 6.678633 0.000000 11.183939 3.686632 5.960643 5.133106 2.839228 6.592252 4.279755 2.423744 4.923402 2.449207 1.408806 7.603523 7.218096 1.422939 0.000000 2.795879 5.876513 4.210865 3.841412 6.264509 2.467613 4.929815 6.637731 4.441802 7.445544 8.023070 1.410577 2.821609 8.697426 8.947709 0.000000 2.793123 6.262677 5.287196 3.824367 5.798078 2.472889 4.370477 6.596880 4.998458 6.679695 7.989385 2.831612 1.409014 8.047527 8.620930 2.457522 0.000000 1.822298 6.624713 5.221630 4.317959 6.579668 2.830493 5.156049 7.189539 5.232613 7.606678 8.598764 2.430081 2.423848 8.942556 9.378502 1.407616 1.408504 0.000000 6.622388 3.903371 4.580344 2.147373 2.180323 2.717639 1.096113 3.439992 3.474023 2.754516 4.650811 4.036005 2.697480 4.150052 4.920626 4.985036 3.975838 4.941379 0.000000 9.121463 4.621071 6.221825 4.155807 2.179942 5.159561 2.771176 3.438681 4.977279 1.096271 3.941764 6.446045 5.182624 2.176293 3.447110 7.497619 6.438447 7.475831 2.542449 0.000000 10.982318 2.609524 4.747616 4.889431 3.458669 6.351156 4.623406 2.166285 4.059874 3.938823 1.093565 7.061636 7.301997 3.463883 2.194497 8.467492 8.670248 9.165822 5.584961 5.035020 0.000000 4.960237 4.119695 2.310311 2.776734 5.109694 2.182515 4.074195 5.099937 2.750724 6.447106 6.390303 1.091853 3.436516 7.505825 7.478487 2.164415 3.923285 3.416683 4.570174 6.788370 6.672238 0.000000 4.949854 5.028402 4.837545 2.736036 4.025964 2.189712 2.725705 5.009822 4.106456 4.744183 6.320218 3.441531 1.095622 6.097793 6.772068 3.916390 2.156969 3.409746 2.220023 4.478278 7.121984 4.352630 0.000000 11.483000 5.301651 7.415441 5.925184 3.448691 7.205823 4.695588 3.904949 6.227800 2.170950 3.447570 8.401903 7.468953 1.094466 2.184250 9.609143 8.800639 9.767239 4.865617 2.510007 4.366561 8.514036 6.802600 0.000000 12.272673 4.566903 6.852662 6.200086 3.934221 7.668591 5.374658 3.417398 5.888363 3.438449 2.168424 8.648807 8.307986 2.184873 1.095004 10.006936 9.712216 10.464412 6.001320 4.349333 2.528151 8.471934 7.848321 2.511608 0.000000 2.926871 6.534672 4.656578 4.725713 7.160952 3.458598 5.880934 7.413754 5.107225 8.382081 8.765287 2.178989 3.915221 9.593968 9.760969 1.093637 3.446011 2.176440 5.998343 8.481432 9.121412 2.497090 5.009855 10.529753 10.797695 0.000000 2.923937 7.138502 6.302070 4.700282 6.429157 3.464488 5.039268 7.347843 5.945289 7.151945 8.709452 3.925006 2.181053 8.533230 9.225991 3.446475 1.093561 2.178378 4.473621 6.772720 9.450209 5.016548 2.488953 9.196930 10.310392 4.346126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H9ClO2</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="5.770196"
                                 y3="-0.529525"
                                 z3="-0.056157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.367956"
                                 y3="1.647402"
                                 z3="0.191518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.32647"
                                 y3="2.673532"
                                 z3="0.275334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.321867"
                                 y3="0.233662"
                                 z3="0.016455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.596875"
                                 y3="-0.771657"
                                 z3="-0.105469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.159319"
                                 y3="0.088388"
                                 z3="0.02424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.157928"
                                 y3="-0.866007"
                                 z3="-0.129754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.179459"
                                 y3="0.517477"
                                 z3="0.063215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.919132"
                                 y3="1.582765"
                                 z3="0.164718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.467833"
                                 y3="-1.891324"
                                 z3="-0.245838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.575859"
                                 y3="0.706897"
                                 z3="0.098317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.023653"
                                 y3="1.104828"
                                 z3="-0.473392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.750053"
                                 y3="-1.111088"
                                 z3="0.516629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.860946"
                                 y3="-1.717681"
                                 z3="-0.211984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.413171"
                                 y3="-0.417762"
                                 z3="-0.038741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.421729"
                                 y3="0.919973"
                                 z3="-0.504042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.145026"
                                 y3="-1.308303"
                                 z3="0.494775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.964407"
                                 y3="-0.286898"
                                 z3="-0.024098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.713917"
                                 y3="-1.855175"
                                 z3="-0.290576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.034746"
                                 y3="-2.889569"
                                 z3="-0.379083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.976304"
                                 y3="1.716047"
                                 z3="0.229255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.602949"
                                 y3="2.047047"
                                 z3="-0.830288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.120892"
                                 y3="-1.891555"
                                 z3="0.958684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.524996"
                                 y3="-2.581089"
                                 z3="-0.318846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.499999"
                                 y3="-0.286827"
                                 z3="-0.012401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.075705"
                                 y3="1.705134"
                                 z3="-0.89376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.585788"
                                 y3="-2.22918"
                                 z3="0.886679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C15H9ClO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">247.6122999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1977902 0.1566463 0.1400241</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= 8515 NPrTT= 43769 LenC2= 7342 LenP2D= 24330.</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= 206 RedAO= T EigKep= 7.14D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 195 195 195 195 195 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">-1186.19619319279</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.02967546224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.166517730550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.32068451980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.291009057558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.34711017528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026425655481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.47046947557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123359300286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48456965848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014100182920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48677266821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002203009720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48717410995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000401441747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48723682109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062711133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736901622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132195136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736693021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002086013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736951781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002587603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736949514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000022670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736960480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736960962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736960997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736960995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1186.48736961001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</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">-1186.48736961</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">1.181628745220e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.251247331639e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.649806542311e+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=231886669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148720 IEndB=      148720 NGot=   939524096 MDV=   712072196</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072196 LenY=   712029319</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=  21321 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= 939523616 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=231746192.</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= 21321 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= 1.10D-14 1.19D-09 XBig12= 1.20D+03 2.83D+01.</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= 1.10D-14 1.19D-09 XBig12= 2.26D+02 2.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 1.17D+00 1.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 1.23D-03 4.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 3.42D-07 4.40D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 4.68D-11 4.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 6.64D-15 9.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 415 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 202.46 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">364.162 22.490 169.873 0.377 -5.026 73.357</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">690.451 89.322 409.703 2.293 -12.055 117.726</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">PT1643.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Jan  8 14:46:49 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-100.70804 -18.83249 -18.76774 -10.04430 -9.99578 -9.97588 -9.95580 -9.95046 -9.94863 -9.94101 -9.93673 -9.93623 -9.93146 -9.93044 -9.93019 -9.92986 -9.92684 -9.92270 -9.18706 -7.01277 -6.99918 -6.99870 -1.02598 -0.95789 -0.81980 -0.81008 -0.78592 -0.75823 -0.71308 -0.70629 -0.69891 -0.67054 -0.61236 -0.60283 -0.58207 -0.56868 -0.55080 -0.51871 -0.49969 -0.46669 -0.46055 -0.43692 -0.43081 -0.42571 -0.41959 -0.41420 -0.40734 -0.39594 -0.38921 -0.38075 -0.36433 -0.35869 -0.35428 -0.34727 -0.33546 -0.32990 -0.32357 -0.30960 -0.30129 -0.29059 -0.27340 -0.25037 -0.24825 -0.23868 -0.23345 -0.21210</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="140">-0.11757 -0.06629 -0.05733 -0.05414 -0.04458 -0.01845 0.02299 0.04984 0.07781 0.08071 0.08475 0.10050 0.10600 0.11694 0.12011 0.13301 0.14065 0.14827 0.15047 0.15615 0.17391 0.18179 0.19351 0.19740 0.19890 0.20962 0.22003 0.23382 0.24156 0.24523 0.26045 0.26137 0.27837 0.28177 0.28780 0.29153 0.29512 0.30979 0.31981 0.32211 0.32667 0.33284 0.33777 0.34162 0.34657 0.35148 0.35728 0.36826 0.37363 0.37620 0.38050 0.38396 0.39095 0.39594 0.39925 0.40280 0.40774 0.41685 0.41965 0.42815 0.45028 0.46045 0.47652 0.48666 0.48965 0.50428 0.51853 0.52399 0.53746 0.54009 0.56169 0.56788 0.59374 0.60291 0.61145 0.62492 0.63602 0.65847 0.66685 0.68346 0.68645 0.70673 0.73233 0.73486 0.74342 0.79093 0.79698 0.81968 0.84045 0.85868 0.86941 0.90046 0.90206 0.92273 0.93535 0.95707 0.96219 0.97027 0.98414 0.99568 1.01799 1.03746 1.06933 1.08697 1.11423 1.12384 1.15921 1.17858 1.18905 1.22273 1.25179 1.27091 1.32845 1.35560 1.44249 1.44664 1.67291 1.74298 5.87010 5.90152 5.90498 8.80223 22.22443 22.37245 22.45273 22.50437 22.52403 22.55281 22.55499 22.57329 22.61618 22.64804 22.68108 22.68268 22.72816 22.75429 22.76732 41.50787 41.55247 217.70400</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 O O C C C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.051607 -0.247790 -0.201128 0.126160 0.377882 0.361247 -0.386632 0.163669 0.060953 -0.391779 -0.342017 -0.351811 -0.381765 -0.250940 -0.206770 -0.221624 -0.225821 -0.107519 0.256382 0.240818 0.268186 0.282386 0.238890 0.236728 0.239221 0.258288 0.256396</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.051607 -0.247790 -0.201128 0.126160 0.377882 0.361247 -0.130250 0.163669 0.060953 -0.150961 -0.073831 -0.069425 -0.142876 -0.014213 0.032451 0.036664 0.030575 -0.107519</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">-1.42218337e+00 -1.74196279e+00 -2.29499633e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.64161790e+02 2.24904929e+01 1.69873484e+02 3.76953422e-01 -5.02567931e+00 7.33565351e+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">-6.7075 -2.7568 -0.0022 -0.0020 -0.0014 6.0120 37.1058 52.1088 64.6483</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"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">37.0716 52.1030 64.6432 97.7282 123.4637 193.5295 212.9638 239.0070 265.3006 303.0386 339.5984 355.8784 407.7311 423.0465 425.9459 438.6975 456.2275 515.7764 547.6532 551.8122 586.9789 606.0953 628.2336 698.5973 702.9659 721.1430 734.3082 750.6915 765.3228 808.2432 824.0732 832.7207 866.5551 869.8940 894.5233 924.3823 951.3239 957.2561 964.6149 988.9234 996.4654 1023.6044 1035.8881 1077.8041 1113.5580 1119.3875 1170.2386 1197.4582 1203.8767 1228.6556 1266.8974 1302.3695 1305.3368 1327.6779 1372.4426 1400.7856 1407.3820 1438.0989 1475.1817 1483.1446 1560.3084 1572.5463 1595.7826 1602.8947 1615.1572 1659.6316 3132.5405 3134.3891 3139.1395 3147.4415 3165.8501 3166.4286 3172.0106 3180.4572 3191.9925</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">6.5556 4.2245 7.4224 7.9805 7.3642 7.1867 11.0043 6.4780 6.2243 5.7898 5.4835 4.5358 2.9481 7.9292 5.8054 7.8847 3.0966 3.4057 5.9680 4.2027 6.7063 7.3710 7.2782 6.2597 5.6928 5.9285 4.3893 4.3443 1.2539 3.8585 1.3378 1.7756 1.5585 4.2947 6.7474 1.4446 1.3608 1.4181 1.3766 1.3299 4.6481 2.0720 4.5103 2.5987 1.7429 1.3914 1.1184 1.1817 2.9279 1.6291 1.9419 1.3350 2.3640 2.4737 4.6912 3.4117 7.6042 2.5139 2.7355 2.6276 6.6839 7.2990 6.1131 6.7010 6.9530 11.9248 1.0888 1.0902 1.0893 1.0897 1.0905 1.0954 1.0958 1.0990 1.0956</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0053 0.0068 0.0183 0.0449 0.0661 0.1586 0.2941 0.2180 0.2581 0.3133 0.3726 0.3385 0.2888 0.8361 0.6206 0.8941 0.3797 0.5338 1.0546 0.7540 1.3614 1.5954 1.6925 1.7999 1.6575 1.8165 1.3945 1.4424 0.4327 1.4851 0.5353 0.7254 0.6895 1.9148 3.1810 0.7273 0.7256 0.7656 0.7547 0.7663 2.7193 1.2791 2.8516 1.7787 1.2734 1.0272 0.9024 0.9983 2.5001 1.4490 1.8363 1.3341 2.3732 2.5691 5.2062 3.9443 8.8742 3.0632 3.5073 3.4055 9.5873 10.6346 9.1719 10.1438 10.6869 19.3520 6.2947 6.3106 6.3246 6.3601 6.4394 6.4708 6.4959 6.5497 6.5772</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0913 0.7976 0.7343 0.7840 1.0228 1.4034 0.0558 0.4126 0.2006 1.3972 0.9011 0.9526 1.2845 29.0722 5.1531 5.8919 2.9964 28.8899 4.6963 2.7749 4.3761 5.3704 1.3375 5.8908 5.3699 8.1593 1.7144 7.6581 78.8158 12.4481 3.3612 73.8876 18.8107 105.6712 7.0875 8.9660 1.4896 9.1835 1.8872 0.0633 30.3784 2.0204 48.1221 49.3135 19.4280 4.1934 3.3649 5.6072 6.9950 6.7600 7.9347 1.6331 50.6253 8.8208 2.7459 9.0015 6.0392 33.8209 18.4613 63.1109 12.7625 4.3279 30.6501 21.1007 121.4130 306.2517 1.2508 17.0829 4.1284 7.5631 2.7021 17.8078 3.5678 13.8983 1.9812</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">0.01 0.04 0.20 0.01 -0.01 0.03 0.02 -0.01 -0.16 0.00 -0.01 -0.17 -0.01 0.01 -0.09 0.00 -0.02 -0.16 -0.02 0.01 -0.19 0.00 0.00 0.06 0.01 -0.01 -0.11 -0.03 0.02 -0.07 0.00 -0.01 0.24 0.03 0.01 -0.04 -0.03 -0.06 -0.22 -0.03 0.01 0.10 -0.01 0.00 0.26 0.03 0.03 0.06 -0.03 -0.05 -0.13 0.01 0.00 0.03 -0.03 0.01 -0.27 -0.04 0.03 -0.18 0.02 -0.02 0.35 0.05 0.04 0.00 -0.05 -0.10 -0.32 -0.04 0.02 0.12 -0.01 -0.01 0.40 0.06 0.06 0.17 -0.05 -0.08 -0.16 0.00 0.04 0.04 0.02 -0.02 0.11 0.04 -0.04 0.08 0.00 -0.02 -0.03 0.00 0.00 -0.05 -0.01 -0.02 -0.05 0.00 -0.01 -0.08 0.01 -0.01 0.05 0.02 -0.03 0.05 -0.02 0.02 -0.13 0.01 0.00 0.10 -0.03 -0.10 -0.24 0.01 0.07 0.15 -0.02 0.03 -0.09 0.00 0.02 0.03 -0.03 -0.09 -0.23 0.01 0.08 0.18 -0.01 0.01 -0.01 0.00 -0.01 -0.12 -0.03 0.03 -0.22 0.03 0.00 0.19 -0.05 -0.17 -0.40 0.01 0.14 0.28 -0.03 0.05 -0.16 0.00 0.03 0.06 -0.04 -0.15 -0.37 0.03 0.16 0.34 0.05 0.20 0.08 0.06 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                        y3="-0.705139"
                        z3="-0.1375">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000021690 0.000024228 -0.000035170</array>
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                        id="a2"
                        x3="1.886076"
                        y3="1.539007"
                        z3="0.705078"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.180504"
                        y3="2.42646"
                        z3="1.116548"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.123125"
                        y3="0.160039"
                        z3="0.178439"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.176786"
                        y3="-0.721194"
                        z3="-0.18903"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.600344"
                        y3="-0.00279"
                        z3="0.098518"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.740886"
                        y3="-0.853507"
                        z3="-0.216346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.726087"
                        y3="0.506796"
                        z3="0.280047"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.439607"
                        y3="1.431326"
                        z3="0.694141"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.076107"
                        y3="-1.748596"
                        z3="-0.598412"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.117031"
                        y3="0.726645"
                        z3="0.34317"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48391"
                        y3="0.629428"
                        z3="1.019101"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.166835"
                        y3="-0.836533"
                        z3="-0.908515"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.464162"
                        y3="-1.543284"
                        z3="-0.541738"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.982805"
                        y3="-0.304444"
                        z3="-0.07159"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.876687"
                        y3="0.41567"
                        z3="0.954244"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.556301"
                        y3="-1.056863"
                        z3="-0.986996"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.39483"
                        y3="-0.429247"
                        z3="-0.045269"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.322739"
                        y3="-1.810671"
                        z3="-0.548691"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.668813"
                        y3="-2.700272"
                        z3="-0.959293"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.491453"
                        y3="1.685938"
                        z3="0.711206"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.082544"
                        y3="1.297489"
                        z3="1.783786"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.523517"
                        y3="-1.294253"
                        z3="-1.668134"/>
                  <atom elementType="H"
                        id="a24"
                        x3="5.150072"
                        y3="-2.335083"
                        z3="-0.858656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="6.065798"
                        y3="-0.148285"
                        z3="-0.029478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.545469"
                        y3="0.901854"
                        z3="1.670064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.9786"
                        y3="-1.68999"
                        z3="-1.772292"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">247.6122999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,12,13,16,17,7,6,5,18,4,8,9,1,3,2/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:27ClOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4;s4s5;s2s5;s2s3s4;s5;s8;s6;s6;s10;s11s14;s12;s13;s1s16s17;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
