<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015371</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="4.7440"
                        y3="0.4270"
                        z3="0.0870"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.1982"
                        y3="1.1707"
                        z3="0.2897"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.9373"
                        y3="-1.0385"
                        z3="-0.2158"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2968"
                        y3="-0.3085"
                        z3="-0.0744"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.7946"
                        y3="0.9876"
                        z3="-0.2087"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1743"
                        y3="-1.3771"
                        z3="0.1097"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1372"
                        y3="-0.5458"
                        z3="-0.1271"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.1699"
                        y3="1.2150"
                        z3="-0.1590"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5496"
                        y3="-1.1495"
                        z3="0.1596"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0474"
                        y3="0.1465"
                        z3="0.0252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.0349"
                        y3="0.4116"
                        z3="0.0866"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.4690"
                        y3="0.0609"
                        z3="0.0272"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.1583"
                        y3="1.8506"
                        z3="-0.3802"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8045"
                        y3="-2.3940"
                        z3="0.2175"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.4468"
                        y3="-1.5654"
                        z3="-0.3416"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.5447"
                        y3="2.2293"
                        z3="-0.2707"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2216"
                        y3="-1.9916"
                        z3="0.3039"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.7930"
                        y3="1.4377"
                        z3="0.3349"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.1623"
                        y3="0.9916"
                        z3="0.2627"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 9 H 7 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</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/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/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-2434.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=000015371.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015371</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 12 19 12 5 6 7 8 13 9 14 11 15 10 16 10 17 12 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.7207 1.3536 0.981 1.2194 1.3949 1.3949 1.4545 1.3949 1.0858 1.3949 1.0874 1.3297 1.0869 1.3949 1.0871 1.3948 1.087 1.4776 1.0831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">12 5 5 6 4 4 8 4 4 9 4 4 11 5 5 10 6 6 10 1 1 8 7 7 12 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">19 6 7 7 8 13 13 9 14 14 11 15 15 10 16 16 10 17 17 8 9 9 12 18 18 3 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">111.9881 120.0013 119.9977 120.001 119.9948 122.995 116.9901 119.997 121.034 118.969 122.8415 116.1693 120.9851 120.0064 119.2349 120.7578 120.0027 119.2013 120.7959 120.0094 119.9928 119.9978 118.5482 124.6241 116.7989 124.8153 108.6911 126.4936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">19 19 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">3 11 8 13 8 13 9 14 9 14 11 15 11 15 10 16 10 16 10 17 10 17 12 18 12 18 1 9 1 9 1 8 1 8 2 3 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-0.0073 -179.9965 0.0053 178.3205 -179.9593 -1.6441 0.0053 179.924 179.9699 -0.1114 -19.9999 160.7385 160.0356 -19.2261 -0.0106 179.6554 -178.4248 1.2411 -0.0106 179.98 -179.931 0.0596 -179.1988 -1.2211 0.0283 178.006 -179.9815 0.0053 0.3577 -179.6555 179.9921 0.0053 0.0017 -179.9851 179.2082 -0.7807 1.0726 -178.9164</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4095 NPrTT= 20775 LenC2= 3662 LenP2D= 12681.</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= 142 RedAO= T EigKep= 7.13D-04 NBF= 142</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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 8 out of a maximum of 95</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="51">0.00365 0.01063 0.01910 0.02101 0.02123 0.02155 0.02155 0.02157 0.02157 0.02157 0.02158 0.02164 0.02304 0.02362 0.02992 0.05930 0.13818 0.15488 0.15998 0.16001 0.16002 0.16013 0.16216 0.17949 0.22002 0.22034 0.22554 0.23785 0.24806 0.25000 0.25083 0.27158 0.28632 0.35119 0.35123 0.35157 0.35239 0.35290 0.35430 0.36092 0.39222 0.42235 0.42629 0.46123 0.46525 0.46614 0.48339 0.51516 0.51952 0.60763 0.89878</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.87090417D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00074924 0.00000032</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000244 0.00000243</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="85">3.43812 2.66249 1.88055 2.37588 2.69524 2.69239 2.77242 2.65866 2.06882 2.66380 2.07149 2.58652 2.07899 2.66812 2.06679 2.66139 2.06627 2.78498 2.06715 1.89806 2.06272 2.15065 2.06981 2.11335 2.09756 2.07228 2.12001 2.08306 2.08012 2.22106 2.03317 2.02896 2.07558 2.10899 2.09862 2.06879 2.11082 2.10358 2.07665 2.08061 2.12592 2.09946 2.15516 2.02857 2.12467 1.93236 2.22616 -0.00025 3.14147 0.00008 3.14139 -3.14086 0.00044 -0.00004 3.14147 3.14094 -0.00074 -0.00184 3.13921 3.14040 -0.00173 0.00002 -3.14157 -3.14129 0.00031 -0.00011 3.14150 3.14157 -0.00001 3.14113 -0.00060 0.00008 3.14153 -3.14155 -0.00018 0.00004 3.14141 -3.14159 0.00022 -0.00001 -3.14139 -3.14125 0.00048 0.00047 -3.14099</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="85">-0.00011 -0.00010 0.00002 0.00026 0.00004 0.00003 -0.00004 -0.00005 0.00001 -0.00005 0.00001 0.00005 0.00000 0.00002 0.00001 0.00005 0.00001 -0.00005 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00006 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="85">-0.00041 -0.00019 0.00001 0.00011 0.00003 0.00005 0.00007 0.00000 0.00004 -0.00003 0.00002 0.00003 0.00001 0.00005 0.00004 0.00012 0.00005 0.00013 0.00004 0.00002 -0.00009 -0.00005 0.00014 0.00005 -0.00019 0.00014 0.00001 0.00004 -0.00005 -0.00025 0.00020 0.00005 0.00012 -0.00006 -0.00006 0.00016 -0.00007 -0.00010 0.00014 0.00011 -0.00025 0.00005 -0.00009 0.00004 0.00011 0.00001 -0.00016 0.00022 -0.00019 -0.00007 0.00008 0.00003 0.00018 0.00010 -0.00001 0.00001 -0.00010 0.00053 0.00011 0.00063 0.00021 0.00003 0.00005 -0.00012 -0.00010 -0.00009 -0.00013 0.00002 -0.00002 -0.00029 -0.00012 0.00013 0.00030 -0.00006 -0.00001 -0.00008 -0.00003 0.00009 0.00005 0.00013 0.00009 0.00028 -0.00016 0.00013 -0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="85">-0.00020 -0.00012 0.00004 0.00024 0.00008 0.00003 -0.00014 -0.00014 -0.00001 -0.00010 0.00002 0.00007 -0.00003 0.00003 0.00001 0.00004 0.00001 -0.00024 0.00001 -0.00011 -0.00003 0.00010 -0.00007 0.00001 -0.00010 0.00009 -0.00001 -0.00002 0.00002 -0.00002 0.00011 -0.00009 0.00002 -0.00001 -0.00001 0.00003 0.00004 -0.00007 0.00004 -0.00001 -0.00003 -0.00001 -0.00008 0.00009 -0.00015 0.00026 -0.00011 -0.00019 0.00004 0.00038 0.00026 0.00013 0.00001 -0.00044 -0.00011 -0.00021 0.00013 0.00071 0.00141 0.00046 0.00116 -0.00013 -0.00014 -0.00001 -0.00002 0.00026 0.00022 -0.00008 -0.00012 0.00045 0.00024 -0.00025 -0.00046 0.00008 -0.00006 0.00009 -0.00005 -0.00014 0.00000 -0.00010 0.00004 -0.00021 0.00003 -0.00002 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="85">-0.00062 -0.00031 0.00005 0.00034 0.00012 0.00008 -0.00007 -0.00013 0.00003 -0.00014 0.00003 0.00010 -0.00001 0.00008 0.00005 0.00015 0.00006 -0.00010 0.00005 -0.00009 -0.00012 0.00005 0.00007 0.00006 -0.00029 0.00023 0.00000 0.00002 -0.00002 -0.00027 0.00031 -0.00004 0.00014 -0.00007 -0.00007 0.00019 -0.00002 -0.00017 0.00018 0.00010 -0.00028 0.00003 -0.00016 0.00013 -0.00002 0.00028 -0.00026 0.00003 -0.00015 0.00031 0.00034 0.00016 0.00019 -0.00034 -0.00012 -0.00020 0.00002 0.00123 0.00152 0.00109 0.00137 -0.00011 -0.00009 -0.00014 -0.00012 0.00017 0.00009 -0.00005 -0.00014 0.00017 0.00012 -0.00012 -0.00016 0.00002 -0.00007 0.00001 -0.00009 -0.00005 0.00005 0.00003 0.00013 0.00007 -0.00013 0.00011 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="85">3.43751 2.66219 1.88059 2.37623 2.69536 2.69247 2.77235 2.65852 2.06885 2.66367 2.07152 2.58662 2.07898 2.66820 2.06684 2.66154 2.06632 2.78488 2.06720 1.89796 2.06261 2.15070 2.06988 2.11341 2.09727 2.07251 2.12001 2.08308 2.08009 2.22079 2.03348 2.02892 2.07571 2.10892 2.09855 2.06898 2.11080 2.10341 2.07683 2.08071 2.12565 2.09949 2.15500 2.02870 2.12465 1.93264 2.22590 -0.00022 3.14132 0.00039 -3.14146 -3.14070 0.00064 -0.00038 3.14135 3.14074 -0.00072 -0.00061 3.14073 3.14148 -0.00037 -0.00008 3.14152 -3.14143 0.00018 0.00006 3.14158 3.14151 -0.00015 3.14130 -0.00048 -0.00004 3.14137 -3.14153 -0.00025 0.00005 3.14132 3.14154 0.00027 0.00002 -3.14126 -3.14118 0.00035 0.00058 -3.14107</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">0.000260 0.000038 0.002939 0.000749</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.773642e-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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">10 12 19 12 5 6 7 8 13 9 14 11 15 10 16 10 17 12 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.8194 1.4089 0.9951 1.2573 1.4263 1.4247 1.4671 1.4069 1.0948 1.4096 1.0962 1.3687 1.1002 1.4119 1.0937 1.4083 1.0934 1.4738 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-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 =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">12 5 5 6 4 4 8 4 4 9 4 4 11 5 5 10 6 6 10 1 1 8 7 7 12 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">19 6 7 7 8 13 13 9 14 14 11 15 15 10 16 16 10 17 17 8 9 9 12 18 18 3 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">108.7506 118.1854 123.2231 118.5916 121.086 120.1812 118.7328 121.4676 119.3505 119.1819 127.2572 116.4919 116.2509 118.9217 120.8364 120.2419 118.5329 120.9411 120.526 118.9833 119.2102 121.8065 120.2901 123.4817 116.2283 121.7348 110.7158 127.5494</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">19 19 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 4 4 15 15 5 5 16 16 6 6 17 17 7 7 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">3 11 8 13 8 13 9 14 9 14 11 15 11 15 10 16 10 16 10 17 10 17 12 18 12 18 1 9 1 9 1 8 1 8 2 3 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">-0.0141 179.9931 0.0047 -180.0116 -179.9582 0.0255 -0.0022 179.993 179.9625 -0.0423 -0.1057 179.8635 179.9315 -0.0993 0.0013 180.0014 -179.9826 0.0175 -0.0062 179.9946 179.9986 -0.0006 179.9735 -0.0345 0.0043 179.9963 -179.9978 -0.0103 0.0021 179.9896 180.0002 0.0127 -0.0006 -179.9882 -179.9805 0.0273 0.027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.7440"
                                 y3="0.4270"
                                 z3="0.0870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.1982"
                                 y3="1.1707"
                                 z3="0.2897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.9373"
                                 y3="-1.0385"
                                 z3="-0.2158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.2968"
                                 y3="-0.3085"
                                 z3="-0.0744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.7946"
                                 y3="0.9876"
                                 z3="-0.2087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.1743"
                                 y3="-1.3771"
                                 z3="0.1097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1372"
                                 y3="-0.5458"
                                 z3="-0.1271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.1699"
                                 y3="1.2150"
                                 z3="-0.1590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.5496"
                                 y3="-1.1495"
                                 z3="0.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0474"
                                 y3="0.1465"
                                 z3="0.0252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.0349"
                                 y3="0.4116"
                                 z3="0.0866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.4690"
                                 y3="0.0609"
                                 z3="0.0272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.1583"
                                 y3="1.8506"
                                 z3="-0.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8045"
                                 y3="-2.3940"
                                 z3="0.2175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.4468"
                                 y3="-1.5654"
                                 z3="-0.3416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.5447"
                                 y3="2.2293"
                                 z3="-0.2707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.2216"
                                 y3="-1.9916"
                                 z3="0.3039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.7930"
                                 y3="1.4377"
                                 z3="0.3349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.1623"
                                 y3="0.9916"
                                 z3="0.2627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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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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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="142">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="142">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="142">0.74381 1.22405 0.97436 1.00991 1.08855 0.92293 1.78362 1.80317 1.80216 0.22819 0.22684 0.22756 0.68772 0.93387 0.91389 0.52866 0.93733 0.95705 1.13230 0.85942 0.95266 0.86989 1.03914 1.17784 1.26087 0.22652 0.38444 0.50739 1.13246 0.85923 0.97347 0.83443 1.27170 1.09610 1.03844 0.40596 0.25073 0.36770 1.17430 0.81392 0.76148 0.36457 0.92580 0.92799 0.78573 -0.13765 -0.32369 0.19737 1.17434 0.81399 0.75451 0.53926 0.93345 0.93775 0.76377 0.10303 0.11558 0.22787 1.17435 0.81402 0.75481 0.53921 0.92648 0.94490 0.76044 0.08093 0.16369 0.23189 1.17440 0.81388 0.76396 0.52148 0.93175 0.96429 0.72365 0.02531 0.13920 0.20417 1.17435 0.81402 0.75250 0.51286 0.92420 0.93695 0.77272 -0.00931 0.12152 0.22220 1.17435 0.81405 0.75293 0.50929 0.93815 0.92142 0.77534 0.05770 0.04030 0.22329 1.17437 0.81397 0.75569 0.60259 0.80409 0.96421 0.83306 -0.05831 0.03315 0.24532 1.17432 0.81403 0.75434 0.52957 0.89646 0.95174 0.80005 0.05795 0.11567 0.24034 1.17454 0.81396 0.80697 0.18829 0.91888 0.82492 0.74591 0.14377 0.07491 0.15953 0.51963 0.23543 0.51787 0.23118 0.51470 0.21081 0.51587 0.22718 0.51563 0.22670 0.51619 0.22405 0.47923 0.14185</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0817 0.9904 0.2300</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0200</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.5667 -71.1829 -78.8545</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7528 -1.5621 -1.7134</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6987 4.6851 -2.9864 -8.7528 -1.5621 -1.7134</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-176.1353 -13.3017 -2.2049 -6.9925 30.2103 9.5936 -36.1697 -3.5150 -0.9670 0.4533</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3937.6707 -415.6631 -94.7769 -272.1463 -58.9460 -31.8514 -7.1166 -6.4748 2.0179 -818.3344 -744.9884 -97.0230 -17.0179 -1.1717 -8.3699</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="4.920555"
                                 y3="0.334321"
                                 z3="-0.065951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.396969"
                                 y3="1.159011"
                                 z3="0.009196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.997652"
                                 y3="-1.134774"
                                 z3="0.100658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.311621"
                                 y3="-0.242148"
                                 z3="0.014076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.885319"
                                 y3="1.062106"
                                 z3="-0.049255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.190575"
                                 y3="-1.362816"
                                 z3="0.052195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.135254"
                                 y3="-0.483432"
                                 z3="0.040925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.280508"
                                 y3="1.241591"
                                 z3="-0.073706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.590682"
                                 y3="-1.20101"
                                 z3="0.028505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.116071"
                                 y3="0.10415"
                                 z3="-0.034474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.132279"
                                 y3="0.453899"
                                 z3="0.013329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.545477"
                                 y3="0.037114"
                                 z3="0.04653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.240343"
                                 y3="1.94618"
                                 z3="-0.080094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.770145"
                                 y3="-2.373988"
                                 z3="0.101124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.456706"
                                 y3="-1.534521"
                                 z3="0.088024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.716071"
                                 y3="2.243641"
                                 z3="-0.122277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.257301"
                                 y3="-2.067213"
                                 z3="0.05821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.946865"
                                 y3="1.530953"
                                 z3="-0.03326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.340989"
                                 y3="0.845036"
                                 z3="0.032746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 9.354252 0.000000 9.039934 2.330079 0.000000 4.645535 4.912646 4.401603 0.000000 4.100376 5.283500 5.356506 1.426261 0.000000 4.099632 6.130425 5.193463 1.424749 2.446165 0.000000 6.111708 3.652042 2.936177 1.467101 2.545493 2.486550 0.000000 2.791603 6.678503 6.715118 2.466923 1.406900 2.826083 3.828352 0.000000 2.791858 7.375455 6.589062 2.472599 2.834785 1.409624 3.794427 2.464337 0.000000 1.819377 7.586858 7.222066 2.826167 2.427788 2.422196 4.292401 1.411906 1.408347 0.000000 7.054294 2.371923 2.451759 2.541088 3.078917 3.787259 1.368725 4.483383 5.004530 5.260208 0.000000 8.471994 1.408931 1.257263 3.867330 4.548817 4.938626 2.465800 5.950405 6.259850 6.662377 1.473750 0.000000 4.950018 4.704495 5.242666 2.191513 1.094774 3.445272 2.794624 2.158416 3.929464 3.415401 2.804454 4.241815 0.000000 4.958705 6.260160 4.926210 2.182329 3.441311 1.096186 2.684841 3.922266 2.166911 3.415102 4.053236 4.943782 4.356303 0.000000 6.647236 3.988292 2.572229 2.191501 3.499486 2.653086 1.100154 4.658297 4.061542 4.859068 2.101379 2.614330 3.876018 2.379862 0.000000 2.916921 7.196461 7.519140 3.461087 2.180140 3.919708 4.721893 1.093699 3.450229 2.178332 5.169919 6.641103 2.493891 5.015878 5.633011 0.000000 2.923901 8.306550 7.314751 3.465522 3.928166 2.183475 4.669390 3.452494 1.093422 2.177924 5.950260 7.120822 5.022797 2.506371 4.744103 4.348445 0.000000 6.970973 2.478538 3.365970 2.871740 2.870773 4.269044 2.173007 4.237459 5.296864 5.260142 1.093889 2.189402 2.226766 4.759072 3.106783 4.717926 6.327599 0.000000 10.274720 0.995142 2.393494 5.756241 6.230630 6.894659 4.410567 7.632549 8.191320 8.489717 3.232520 1.968958 5.690037 6.907442 4.555546 8.179019 9.078129 3.463367 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4213055 0.2605825 0.2421400</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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4095 NPrTT= 20775 LenC2= 3639 LenP2D= 12520.</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= 142 RedAO= T EigKep= 7.69D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19.</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">-956.672361272304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.666305368915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006055903389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.834165558127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167860189212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.274456275758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.559709282369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.872502251420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.598045975662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.929974687228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057472435808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931792520798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001817833569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931895804163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103283365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931915948112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020143949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931918938961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002990849</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979408292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060469331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979313143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979407947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979565550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000157603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979592017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979592902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979592899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.931979592901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-956.931979593</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">9.541779789258e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.619900939283e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.025501540686e+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=53089597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80784 IEndB=       80784 NGot=   402653184 MDV=   351025620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025620 LenY=   351005015</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=  10153 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">3.21302053e-02 3.89650090e-01 9.04847520e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044210654 0.007320602 0.001390443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017303913 0.032527192 0.007661397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025618054 -0.048440928 -0.010485019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020809894 -0.002661329 -0.001656626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014077037 0.014676089 -0.001125610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007943851 -0.008819543 -0.000955983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027873241 -0.017305337 -0.002645352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001026713 0.013684271 -0.001372077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005414474 -0.013591215 0.002579682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026663025 -0.005999002 -0.000188963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032420267 0.009172168 0.001979524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042558498 0.023704612 0.003795959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006303980 0.001475890 -0.000983602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003530012 -0.004422018 0.000200471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007329562 -0.005784920 0.000331392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003972879 0.004147840 -0.000571021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005116451 -0.002678944 0.000699270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001591492 0.005478767 0.001661845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011753157 -0.002484192 -0.000315731</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048440928</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015512016</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-956.947983743887</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009613231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025869344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009183610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000429620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009763961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000580351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009796740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009814926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009815525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009815549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948009815546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-956.948009816</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.532640782730e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.586390842312e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.009248664203e+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=53089597.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       80784 IEndB=       80784 NGot=   402653184 MDV=   351025620</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025620 LenY=   351005015</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=  10153 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="142">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="142">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="142">-100.717468 -18.810316 -18.763846 -10.038258 -9.986874 -9.945731 -9.941112 -9.939330 -9.938438 -9.937949 -9.937658 -9.930202 -9.196463 -7.022209 -7.008619 -7.008036 -1.012994 -0.932853 -0.828382 -0.786599 -0.742920 -0.709702 -0.688312 -0.617041 -0.584503 -0.560104 -0.517816 -0.484863 -0.460334 -0.438838 -0.433114 -0.411819 -0.405075 -0.399646 -0.396278 -0.371906 -0.364945 -0.347193 -0.335740 -0.329116 -0.321849 -0.282085 -0.279103 -0.269602 -0.258036 -0.235390 -0.223731 -0.115946 -0.067460 -0.040304 -0.027125 0.021686 0.040691 0.082306 0.083246 0.093951 0.105785 0.131860 0.134664 0.145189 0.156533 0.171656 0.187234 0.204150 0.233320 0.242351 0.248915 0.264395 0.268938 0.283682 0.287921 0.297468 0.310468 0.318592 0.324447 0.337128 0.337950 0.361568 0.362647 0.378289 0.383800 0.391448 0.403651 0.418425 0.420323 0.424396 0.431061 0.433519 0.471010 0.477541 0.500186 0.537459 0.543745 0.571724 0.594025 0.608435 0.615118 0.644838 0.666262 0.675633 0.682631 0.715938 0.743085 0.750312 0.771312 0.773966 0.797826 0.816258 0.879884 0.892229 0.914491 0.944009 0.951337 0.976162 1.012464 1.027575 1.094568 1.099516 1.158218 1.203305 1.288012 1.299896 1.397039 1.431518 1.557839 1.709831 5.860552 5.892478 5.895292 8.792704 22.227359 22.406051 22.471864 22.542093 22.555022 22.622289 22.678212 22.716623 22.752110 41.452627 41.534827 217.694435</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="142">137.016882 29.116321 29.117446 15.957696 15.956612 15.954988 15.954270 15.954531 15.954543 15.954590 15.954801 15.954051 21.398114 20.479094 20.497437 20.497753 2.506083 2.846900 1.841295 2.145891 1.844353 1.617506 1.932321 1.835721 1.449393 1.710083 1.505780 1.212895 1.689734 1.531909 1.431990 2.036864 1.322692 1.835555 1.521494 1.065964 1.499344 1.931223 1.920565 1.528599 1.484363 2.384433 2.058543 2.062181 1.142694 2.437665 1.578877 1.659712 1.391894 1.828560 2.662350 1.921650 1.572148 1.249422 1.706107 1.262753 1.439888 1.295299 1.884621 1.387640 2.031488 1.437682 1.042373 1.220784 1.443793 1.277122 1.428974 1.674833 1.278668 1.372309 1.782416 1.343502 1.369450 1.595291 1.803801 1.485485 1.733521 2.028432 1.768035 1.848066 1.496020 2.029761 2.411351 2.084520 1.542634 2.186810 1.492572 1.629933 2.698561 1.525221 2.649363 2.582006 2.417168 2.745905 2.547859 3.260536 2.573693 2.693700 2.215738 3.210564 2.393878 2.672275 2.509201 2.756773 2.644856 2.930621 2.622288 2.762213 2.707593 2.962207 2.935218 2.950811 2.988089 2.943683 2.913618 2.936374 3.209355 3.245203 2.633463 2.758770 2.741501 2.746966 2.821780 2.949850 4.851352 5.143924 16.518711 16.514855 16.580244 34.860364 57.410492 57.405176 57.405861 57.407268 57.397329 57.394060 57.397443 57.395937 57.380266 105.854889 105.842214 561.919865</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.532640782730D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT688.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T04:57:45.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O O C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.006330 -0.410459 -0.230223 0.510160 -0.363546 -0.390718 -0.262105 -0.222015 -0.206809 -0.168135 -0.334474 0.148331 0.244933 0.250946 0.274490 0.256943 0.257669 0.259762 0.378919</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="42">-9.94573 -9.94111 -9.93933 -9.93844 -9.93795 -9.93766 -9.93020 -9.19646 -7.02221 -7.00862 -7.00804 -1.01299 -0.93285 -0.82838 -0.78660 -0.74292 -0.70970 -0.68831 -0.61704 -0.58450 -0.56010 -0.51782 -0.48486 -0.46033 -0.43884 -0.43311 -0.41182 -0.40508 -0.39965 -0.39628 -0.37191 -0.36495 -0.34719 -0.33574 -0.32912 -0.32185 -0.28209 -0.27910 -0.26960 -0.25804 -0.23539 -0.22373</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.11595 -0.06746 -0.04030 -0.02712 0.02169 0.04069 0.08231 0.08325 0.09395 0.10578 0.13186 0.13466 0.14519 0.15653 0.17166 0.18723 0.20415 0.23332 0.24235 0.24891 0.26440 0.26894 0.28368 0.28792 0.29747 0.31047 0.31859 0.32445 0.33713 0.33795 0.36157 0.36265 0.37829 0.38380 0.39145 0.40365 0.41843 0.42032 0.42440 0.43106 0.43352 0.47101 0.47754 0.50019 0.53746 0.54375 0.57172 0.59403 0.60844 0.61512 0.64484 0.66626 0.67563 0.68263 0.71594 0.74309 0.75031 0.77131 0.77397 0.79783 0.81626 0.87988 0.89223 0.91449 0.94401 0.95134 0.97616 1.01246 1.02757 1.09457 1.09952 1.15822 1.20331 1.28801 1.29990 1.39704 1.43152 1.55784 1.70983 5.86055 5.89248 5.89529 8.79270 22.22736 22.40605 22.47186 22.54209 22.55502 22.62229 22.67821 22.71662 22.75211 41.45263 41.53483 217.69443</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="142">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="142">-100.71747 -18.81032 -18.76385 -10.03826 -9.98687 -9.94573 -9.94111 -9.93933 -9.93844 -9.93795 -9.93766 -9.93020 -9.19646 -7.02221 -7.00862 -7.00804 -1.01299 -0.93285 -0.82838 -0.78660 -0.74292 -0.70970 -0.68831 -0.61704 -0.58450 -0.56010 -0.51782 -0.48486 -0.46033 -0.43884 -0.43311 -0.41182 -0.40508 -0.39965 -0.39628 -0.37191 -0.36495 -0.34719 -0.33574 -0.32912 -0.32185 -0.28209 -0.27910 -0.26960 -0.25804 -0.23539 -0.22373 -0.11595 -0.06746 -0.04030 -0.02712 0.02169 0.04069 0.08231 0.08325 0.09395 0.10578 0.13186 0.13466 0.14519 0.15653 0.17166 0.18723 0.20415 0.23332 0.24235 0.24891 0.26440 0.26894 0.28368 0.28792 0.29747 0.31047 0.31859 0.32445 0.33713 0.33795 0.36157 0.36265 0.37829 0.38380 0.39145 0.40365 0.41843 0.42032 0.42440 0.43106 0.43352 0.47101 0.47754 0.50019 0.53746 0.54375 0.57172 0.59403 0.60844 0.61512 0.64484 0.66626 0.67563 0.68263 0.71594 0.74309 0.75031 0.77131 0.77397 0.79783 0.81626 0.87988 0.89223 0.91449 0.94401 0.95134 0.97616 1.01246 1.02757 1.09457 1.09952 1.15822 1.20331 1.28801 1.29990 1.39704 1.43152 1.55784 1.70983 5.86055 5.89248 5.89529 8.79270 22.22736 22.40605 22.47186 22.54209 22.55502 22.62229 22.67821 22.71662 22.75211 41.45263 41.53483 217.69443</array>
                        <matrix cols="142"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="142">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="142">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="142">0.74384 1.22401 0.97466 1.01029 1.08958 0.92811 1.78208 1.80314 1.80224 0.22884 0.22717 0.22785 0.66106 0.92950 0.91127 0.56325 0.95921 0.97382 1.13238 0.85936 0.95486 0.89363 1.01084 1.16181 1.26657 0.22869 0.39936 0.52380 1.13254 0.85917 0.97678 0.85224 1.26691 1.07515 1.03143 0.42300 0.25263 0.38311 1.17436 0.81398 0.75901 0.40620 0.91104 0.91611 0.77859 -0.12877 -0.34761 0.21294 1.17439 0.81402 0.75406 0.56113 0.92410 0.93394 0.74989 0.09716 0.11656 0.23173 1.17441 0.81403 0.75625 0.55654 0.91891 0.93834 0.74516 0.08294 0.14544 0.24107 1.17445 0.81393 0.76308 0.54749 0.91907 0.96346 0.70416 0.00686 0.14690 0.21658 1.17438 0.81407 0.75360 0.52723 0.91514 0.93443 0.76744 -0.00835 0.10580 0.22890 1.17438 0.81408 0.75303 0.53165 0.92956 0.92053 0.76903 0.05113 0.04783 0.22624 1.17453 0.81397 0.75435 0.64016 0.75663 0.95426 0.81466 -0.04144 -0.00801 0.24823 1.17434 0.81408 0.75216 0.53636 0.88680 0.95099 0.78706 0.04367 0.11326 0.25119 1.17466 0.81396 0.80674 0.23581 0.89555 0.81239 0.72986 0.13075 0.06671 0.17598 0.51555 0.24657 0.51371 0.24194 0.50953 0.22604 0.51085 0.22974 0.51087 0.22818 0.51161 0.23882 0.47381 0.14693</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O O C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.039916 -0.431301 -0.252968 0.504153 -0.356981 -0.373096 -0.255980 -0.212639 -0.217457 -0.107331 -0.309928 0.157599 0.237881 0.244353 0.264425 0.259409 0.260955 0.249567 0.379254</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">1.77194096e-01 3.44586687e-01 -1.63765378e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4504 0.8759 -0.0416</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9857</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1629 -71.6173 -79.7128</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.5166 0.3425 -0.2613</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.6652 5.8804 -2.2151 -7.5166 0.3425 -0.2613</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-183.9150 -9.8719 0.1120 -1.5704 24.0778 -0.3224 -38.5245 -2.8841 -0.2839 -1.9407</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4274.3275 -423.7421 -85.2729 -224.2242 30.5280 -21.1489 5.5926 26.9716 9.2479 -890.4100 -799.0477 -99.1211 6.4728 9.8173 -4.4465</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">-956.9480098</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.333E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.99E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.7250191,4.3719113,-1.6468922,-5.588423,0.2546454,-0.1942709</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H7Cl1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1771941 0.3445867 -0.0163765</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="4.92055522"
                        y3="0.33432053"
                        z3="-0.06595145">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000107387 -0.000023363 0.000003587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000062011 -0.000069093 -0.000001228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000085778 -0.000242111 0.000004075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000105727 0.000014432 -0.000007873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000121609 0.000059882 0.000008188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000075091 -0.000013358 0.000010757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000092574 -0.000067605 -0.000022589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000090910 -0.000033376 0.000003614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000114563 -0.000025406 -0.000004516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000192698 0.000042101 -0.000005292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000090672 -0.000015209 -0.000008605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000081292 0.000383534 0.000001155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027911 -0.000011555 0.000003569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005516 -0.000009914 -0.000002931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021931 0.000009080 0.000014967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007537 0.000007521 -0.000002143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000012876 -0.000008413 0.000000199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023061 0.000013149 0.000005361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000018356 -0.000010295 -0.000000295</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.39696916"
                        y3="1.15901076"
                        z3="0.00919595"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.99765181"
                        y3="-1.13477355"
                        z3="0.10065768"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.31162068"
                        y3="-0.24214846"
                        z3="0.01407599"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.88531873"
                        y3="1.06210643"
                        z3="-0.04925545"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19057548"
                        y3="-1.36281628"
                        z3="0.05219539"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.13525432"
                        y3="-0.48343153"
                        z3="0.04092508"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28050835"
                        y3="1.24159136"
                        z3="-0.07370618"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59068193"
                        y3="-1.20101"
                        z3="0.02850487"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.11607094"
                        y3="0.10414969"
                        z3="-0.03447409"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13227914"
                        y3="0.45389942"
                        z3="0.01332884"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54547668"
                        y3="0.03711351"
                        z3="0.04653005"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.24034311"
                        y3="1.94617971"
                        z3="-0.0800935"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.7701452"
                        y3="-2.37398768"
                        z3="0.10112357"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.45670623"
                        y3="-1.53452112"
                        z3="0.08802445"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.71607141"
                        y3="2.24364103"
                        z3="-0.1222774"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.25730077"
                        y3="-2.06721332"
                        z3="0.05820968"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.94686544"
                        y3="1.5309531"
                        z3="-0.0332596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.34098903"
                        y3="0.8450364"
                        z3="0.03274611"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015371</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H7ClO2)]</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="4.92056"
                        y3="0.33432"
                        z3="-0.06595"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.39697"
                        y3="1.15901"
                        z3="0.0092"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.99765"
                        y3="-1.13477"
                        z3="0.10066"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.31162"
                        y3="-0.24215"
                        z3="0.01408"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.88532"
                        y3="1.06211"
                        z3="-0.04926"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.19058"
                        y3="-1.36282"
                        z3="0.0522"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.13525"
                        y3="-0.48343"
                        z3="0.04093"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28051"
                        y3="1.24159"
                        z3="-0.07371"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.59068"
                        y3="-1.20101"
                        z3="0.02851"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.11607"
                        y3="0.10415"
                        z3="-0.03447"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13228"
                        y3="0.4539"
                        z3="0.01333"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.54548"
                        y3="0.03711"
                        z3="0.04653"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.24034"
                        y3="1.94618"
                        z3="-0.08009"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.77015"
                        y3="-2.37399"
                        z3="0.10112"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.45671"
                        y3="-1.53452"
                        z3="0.08802"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.71607"
                        y3="2.24364"
                        z3="-0.12228"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.2573"
                        y3="-2.06721"
                        z3="0.05821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.94687"
                        y3="1.53095"
                        z3="-0.03326"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.34099"
                        y3="0.84504"
                        z3="0.03275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <formula concise="C 9 H 7 Cl 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</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/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/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-22600.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=000015371-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015371</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">35 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">34.9688527 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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">0.000381 0.000081 0.005314 0.001220</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">-3.012205e-07</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">666.9300992969</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">328</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">142</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">47</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="4.920555"
                                 y3="0.334321"
                                 z3="-0.065951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.396969"
                                 y3="1.159011"
                                 z3="0.009196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.997652"
                                 y3="-1.134774"
                                 z3="0.100658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.311621"
                                 y3="-0.242148"
                                 z3="0.014076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.885319"
                                 y3="1.062106"
                                 z3="-0.049255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.190575"
                                 y3="-1.362816"
                                 z3="0.052195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.135254"
                                 y3="-0.483432"
                                 z3="0.040925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.280508"
                                 y3="1.241591"
                                 z3="-0.073706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.590682"
                                 y3="-1.20101"
                                 z3="0.028505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.116071"
                                 y3="0.10415"
                                 z3="-0.034474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.132279"
                                 y3="0.453899"
                                 z3="0.013329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.545477"
                                 y3="0.037114"
                                 z3="0.04653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.240343"
                                 y3="1.94618"
                                 z3="-0.080094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.770145"
                                 y3="-2.373988"
                                 z3="0.101124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.456706"
                                 y3="-1.534521"
                                 z3="0.088024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.716071"
                                 y3="2.243641"
                                 z3="-0.122277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.257301"
                                 y3="-2.067213"
                                 z3="0.05821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.946865"
                                 y3="1.530953"
                                 z3="-0.03326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.340989"
                                 y3="0.845036"
                                 z3="0.032746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 9.354251 0.000000 9.039934 2.330079 0.000000 4.645535 4.912646 4.401603 0.000000 4.100376 5.283500 5.356506 1.426260 0.000000 4.099632 6.130425 5.193462 1.424749 2.446164 0.000000 6.111707 3.652042 2.936177 1.467101 2.545493 2.486549 0.000000 2.791603 6.678502 6.715118 2.466922 1.406899 2.826082 3.828351 0.000000 2.791858 7.375455 6.589062 2.472599 2.834785 1.409625 3.794426 2.464337 0.000000 1.819377 7.586858 7.222067 2.826167 2.427788 2.422196 4.292400 1.411905 1.408347 0.000000 7.054293 2.371923 2.451760 2.541088 3.078917 3.787258 1.368726 4.483383 5.004529 5.260208 0.000000 8.471994 1.408931 1.257264 3.867331 4.548817 4.938626 2.465801 5.950405 6.259850 6.662378 1.473751 0.000000 4.950018 4.704495 5.242666 2.191513 1.094775 3.445272 2.794625 2.158416 3.929465 3.415401 2.804455 4.241816 0.000000 4.958705 6.260160 4.926209 2.182330 3.441311 1.096186 2.684841 3.922266 2.166912 3.415102 4.053235 4.943783 4.356304 0.000000 6.647235 3.988292 2.572229 2.191501 3.499485 2.653086 1.100154 4.658296 4.061542 4.859068 2.101379 2.614330 3.876018 2.379862 0.000000 2.916920 7.196461 7.519140 3.461086 2.180140 3.919708 4.721892 1.093699 3.450229 2.178332 5.169919 6.641102 2.493891 5.015878 5.633010 0.000000 2.923901 8.306550 7.314751 3.465522 3.928166 2.183476 4.669390 3.452493 1.093422 2.177924 5.950260 7.120823 5.022797 2.506371 4.744103 4.348444 0.000000 6.970972 2.478538 3.365971 2.871739 2.870773 4.269043 2.173008 4.237458 5.296864 5.260142 1.093889 2.189402 2.226766 4.759072 3.106782 4.717925 6.327599 0.000000 10.274719 0.995143 2.393494 5.756242 6.230630 6.894659 4.410567 7.632549 8.191320 8.489717 3.232520 1.968957 5.690037 6.907442 4.555546 8.179019 9.078129 3.463368 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H7ClO2</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="-4.539106"
                                 y3="-0.254931"
                                 z3="-0.00051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.771856"
                                 y3="-1.153825"
                                 z3="0.000515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.391767"
                                 y3="1.145043"
                                 z3="-0.001717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.07486"
                                 y3="0.28573"
                                 z3="0.000627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.509825"
                                 y3="-1.015178"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.794708"
                                 y3="1.414341"
                                 z3="0.001005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.523811"
                                 y3="0.51579"
                                 z3="0.000124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.906579"
                                 y3="-1.183828"
                                 z3="-0.000374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.196231"
                                 y3="1.263426"
                                 z3="0.000709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.732615"
                                 y3="-0.038777"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.51301"
                                 y3="-0.430199"
                                 z3="0.001016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.929747"
                                 y3="-0.024251"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.127742"
                                 y3="-1.905144"
                                 z3="-0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.36576"
                                 y3="2.423116"
                                 z3="0.00162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.854084"
                                 y3="1.565196"
                                 z3="-0.001638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.350583"
                                 y3="-2.183348"
                                 z3="-0.000844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.855593"
                                 y3="2.135672"
                                 z3="0.001093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.318562"
                                 y3="-1.506666"
                                 z3="0.002803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="5.718537"
                                 y3="-0.847065"
                                 z3="-0.000495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 Cl 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">175.54809999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.4213055 0.2605825 0.2421400</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= 4095 NPrTT= 20775 LenC2= 3639 LenP2D= 12520.</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= 142 RedAO= T EigKep= 7.69D-04 NBF= 142</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142</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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19.</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">-956.709973112818</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.665499296121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044473816697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.831986270195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.166486974074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.806689705762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.025296564433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.927871943146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121182237384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.946430550541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018558607395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.947608910673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001178360132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.947928485359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000319574686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.947951236709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022751350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.947952102409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000865700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013267572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000061165163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013143071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013323315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000180245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013495262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013526405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013528858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013528882</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">-956.948013528902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-956.948013528901</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">-956.948013529</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">9.532640877441e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.586390913500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.009248712930e+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=53089829.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       81016 IEndB=       81016 NGot=   402653184 MDV=   351025388</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   351025388 LenY=   351004783</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=  10153 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 402652848 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=53014649.</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= 10153 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 8.03D+02 2.55D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.37D+02 2.65D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.13D+00 1.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.43D-03 5.89D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 2.52D-07 5.50D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 3.46D-11 7.54D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 5.01D-15 8.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 289 with 60 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 130.99 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">243.573 -4.599 106.256 0.002 -0.003 43.137</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">467.247 -16.127 237.138 0.022 -0.022 60.996</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">PT526.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T05:00:11.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-100.71747 -18.81032 -18.76385 -10.03826 -9.98687 -9.94573 -9.94111 -9.93933 -9.93844 -9.93795 -9.93766 -9.93020 -9.19646 -7.02221 -7.00862 -7.00803 -1.01299 -0.93285 -0.82838 -0.78660 -0.74292 -0.70970 -0.68831 -0.61704 -0.58450 -0.56010 -0.51782 -0.48486 -0.46033 -0.43884 -0.43311 -0.41182 -0.40507 -0.39965 -0.39628 -0.37190 -0.36495 -0.34719 -0.33574 -0.32912 -0.32185 -0.28208 -0.27910 -0.26960 -0.25804 -0.23539 -0.22373</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.11595 -0.06746 -0.04030 -0.02712 0.02168 0.04069 0.08231 0.08325 0.09395 0.10579 0.13186 0.13466 0.14519 0.15653 0.17166 0.18723 0.20415 0.23332 0.24236 0.24892 0.26439 0.26894 0.28368 0.28792 0.29746 0.31047 0.31859 0.32445 0.33712 0.33795 0.36157 0.36265 0.37829 0.38380 0.39145 0.40365 0.41842 0.42032 0.42440 0.43106 0.43352 0.47101 0.47754 0.50018 0.53746 0.54375 0.57172 0.59402 0.60843 0.61512 0.64484 0.66626 0.67563 0.68263 0.71593 0.74308 0.75031 0.77131 0.77397 0.79783 0.81626 0.87988 0.89223 0.91449 0.94401 0.95134 0.97616 1.01245 1.02758 1.09457 1.09952 1.15822 1.20330 1.28801 1.29989 1.39703 1.43152 1.55784 1.70983 5.86055 5.89248 5.89529 8.79271 22.22736 22.40605 22.47186 22.54209 22.55502 22.62229 22.67821 22.71662 22.75211 41.45263 41.53483 217.69444</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">Cl O O C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.039914 -0.431300 -0.252967 0.504181 -0.357000 -0.373097 -0.255992 -0.212618 -0.217469 -0.107343 -0.309939 0.157598 0.237873 0.244357 0.264436 0.259404 0.260958 0.249576 0.379256</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.039914 -0.052044 -0.252967 0.504181 -0.119127 -0.128740 0.008444 0.046786 0.043488 -0.107343 -0.060363 0.157598</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">-1.80079845e-01 -3.43481452e-01 4.22851234e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43573347e+02 -4.59888101e+00 1.06255720e+02 2.41092107e-03 -3.06075735e-03 4.31374031e+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">-3.9817 -1.1386 0.0019 0.0019 0.0024 2.5302 42.6858 57.2429 80.5307</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">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="51">42.6814 57.2424 80.5307 142.4405 185.1490 198.7310 245.7134 323.5518 343.0346 409.7990 418.2272 491.6577 504.7335 571.9633 588.6214 626.5756 670.6243 681.4619 725.8557 826.0931 826.5134 831.3554 890.6575 938.8948 956.5337 968.7254 998.3613 1015.1312 1049.4684 1076.1162 1110.9563 1188.2973 1217.2720 1235.9007 1292.2393 1315.9477 1336.8705 1380.2828 1405.1266 1480.4340 1572.7901 1596.4244 1630.4099 1652.0971 3103.2262 3138.5839 3148.0174 3164.2330 3172.6599 3175.8678 3526.6944</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">5.6738 10.4887 7.6575 4.3163 3.3268 10.4852 9.2603 5.5963 3.7040 2.8302 8.8878 2.5193 4.3628 5.4650 1.2852 7.0888 6.5552 3.3271 3.7017 1.2660 5.3540 1.5578 1.8985 4.9314 1.3478 1.3770 3.9635 1.1975 2.2852 2.6575 1.3956 1.1255 1.4752 1.7869 1.4276 1.5250 2.2838 4.2450 3.3362 2.4623 7.1114 6.1221 8.2407 5.7313 1.0902 1.0900 1.0889 1.0919 1.0959 1.0968 1.0641</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0061 0.0202 0.0293 0.0516 0.0672 0.2440 0.3294 0.3452 0.2568 0.2800 0.9159 0.3588 0.6548 1.0534 0.2624 1.6397 1.7370 0.9103 1.1491 0.5090 2.1549 0.6344 0.8873 2.5613 0.7266 0.7614 2.3276 0.7271 1.4829 1.8132 1.0149 0.9364 1.2879 1.6081 1.4045 1.5559 2.4049 4.7650 3.8809 3.1796 10.3644 9.1928 12.9065 9.2166 6.1854 6.3263 6.3580 6.4415 6.4996 6.5180 7.7975</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.2137 1.0324 0.5990 1.5357 0.3688 0.6285 1.3386 1.8848 0.8336 0.0291 46.5281 8.2467 9.3134 21.8581 153.4655 0.1879 13.4273 34.9365 0.7159 0.7912 36.1807 83.0543 2.9649 3.8301 2.2309 0.0717 40.1939 46.9379 590.3577 19.1108 7.3363 5.5473 19.2493 4.6376 1.8676 13.8674 57.2672 48.0268 17.2363 89.0786 3.6700 159.7223 378.8918 116.7559 1.8455 5.9011 4.4604 6.6694 6.5603 1.3312 58.1169</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 0.12 0.00 0.00 0.33 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.29 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 -0.23 0.00 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.47 0.00 0.00 0.16 0.00 0.00 -0.21 0.00 0.00 -0.35 0.00 0.00 0.29 0.00 0.00 0.15 0.00 0.00 0.35 0.00 0.00 0.25 0.00 0.00 -0.07 0.00 0.00 0.51 0.00 0.00 -0.25 0.00 0.00 -0.16 0.00 0.00 -0.31 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 -0.41 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.24 0.00 0.00 -0.32 0.00 0.00 0.15 -0.04 0.19 0.00 0.24 0.23 0.00 -0.21 0.15 0.00 0.01 -0.22 0.00 -0.09 -0.18 0.00 0.09 -0.16 0.00 0.00 -0.25 0.00 -0.11 -0.07 0.00 0.08 -0.04 0.00 -0.02 0.00 0.00 0.08 -0.17 0.00 0.02 0.06 0.00 -0.15 -0.23 0.00 0.17 -0.19 0.00 -0.02 -0.24 0.00 -0.19 -0.03 0.00 0.15 0.01 0.00 0.20 -0.19 0.00 0.17 0.42 0.00 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.15 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.40 0.00 0.00 -0.09 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.21 0.00 0.00 0.13 0.00 0.00 -0.66 0.00 0.00 0.45 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.26 0.00 0.00 -0.12 0.00 0.00 -0.17 0.00 0.00 -0.16 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 0.05 0.00 0.00 0.64 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 -0.54 0.00 0.00 0.13 -0.19 0.13 0.00 0.01 -0.04 0.00 0.52 0.03 0.00 -0.03 -0.12 0.00 -0.07 -0.12 0.00 -0.08 -0.16 0.00 -0.01 0.08 0.00 -0.10 -0.13 0.00 -0.08 -0.16 0.00 -0.12 -0.14 0.00 0.16 0.25 0.00 0.22 0.15 0.00 -0.08 -0.14 0.00 -0.12 -0.14 0.00 -0.23 0.15 0.00 -0.07 -0.14 0.00 -0.06 -0.14 0.00 0.23 0.24 0.00 0.07 -0.23 0.00 0.17 0.22 0.00 -0.33 -0.02 0.00 -0.11 0.06 0.00 0.00 -0.06 0.00 0.14 -0.12 0.00 -0.01 -0.09 0.00 -0.09 0.12 0.00 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                             dictRef="cc:moi.eigenvectors"
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               <property>
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                        <array dataType="xsd:double" id="a1.37" size="3">-0.000019236 -0.000010517 0.000004790</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.396969"
                        y3="1.159011"
                        z3="0.009196"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.997652"
                        y3="-1.134774"
                        z3="0.100658"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.311621"
                        y3="-0.242148"
                        z3="0.014076"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.885319"
                        y3="1.062106"
                        z3="-0.049255"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.190575"
                        y3="-1.362816"
                        z3="0.052195"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.135254"
                        y3="-0.483432"
                        z3="0.040925"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.280508"
                        y3="1.241591"
                        z3="-0.073706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.590682"
                        y3="-1.20101"
                        z3="0.028505"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.116071"
                        y3="0.10415"
                        z3="-0.034474"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.132279"
                        y3="0.453899"
                        z3="0.013329"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.545477"
                        y3="0.037114"
                        z3="0.04653"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.240343"
                        y3="1.94618"
                        z3="-0.080094"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.770145"
                        y3="-2.373988"
                        z3="0.101124"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.456706"
                        y3="-1.534521"
                        z3="0.088024"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.716071"
                        y3="2.243641"
                        z3="-0.122277"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.257301"
                        y3="-2.067213"
                        z3="0.05821"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.946865"
                        y3="1.530953"
                        z3="-0.03326"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.340989"
                        y3="0.845036"
                        z3="0.032746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">175.54809999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,11,4,10,12,1,2,3/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:19ClOO1C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s4;s5;s6;s1s8s9;s7;s2s3s11;s5;s6;s7;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
