<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183356</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.1130"
                        y3="3.4593"
                        z3="-0.03382"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.29176"
                        y3="-2.21042"
                        z3="0.06273"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.34094"
                        y3="0.69832"
                        z3="0.11501"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.83495"
                        y3="-1.48576"
                        z3="0.12427"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.57938"
                        y3="-1.28025"
                        z3="-0.05166"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04616"
                        y3="0.10024"
                        z3="0.0589"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03056"
                        y3="-0.89212"
                        z3="0.04179"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.33967"
                        y3="-0.5262"
                        z3="0.00078"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.6801"
                        y3="1.45999"
                        z3="0.03467"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.67761"
                        y3="0.82587"
                        z3="-0.02228"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.66653"
                        y3="1.80311"
                        z3="-0.00502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.44006"
                        y3="-0.3253"
                        z3="0.10129"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.40438"
                        y3="-1.56963"
                        z3="-0.01747"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.46266"
                        y3="2.22874"
                        z3="0.04732"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.73824"
                        y3="1.11551"
                        z3="-0.05395"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.04442"
                        y3="-2.61099"
                        z3="0.00237"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.30816"
                        y3="-2.43132"
                        z3="0.09279"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.28658"
                        y3="0.3659"
                        z3="0.14418"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 5 Cl 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.53619999999995</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/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/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-3503.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=000183356.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000183356</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">11 7 17 12 18 12 13 7 9 12 8 10 13 11 14 11 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.7156 1.3441 1.0406 1.3637 1.0028 1.226 1.2106 1.42 1.4084 1.458 1.4188 1.3939 1.4909 1.3902 1.0971 1.4063 1.0999 1.102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">7 12 7 7 9 2 2 6 7 7 10 6 6 11 8 8 11 1 1 9 3 3 4 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">17 18 9 12 12 6 8 8 10 13 13 11 14 14 11 15 15 9 10 10 4 6 6 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">113.4835 111.9896 119.2485 118.6933 122.0581 123.1096 116.173 120.7174 118.999 120.6332 120.3677 119.3768 119.402 121.2212 119.9712 119.3207 120.708 119.3954 118.9176 121.687 119.8364 114.3796 125.784 121.7496 122.9177 115.3327</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">17 17 18 18 9 9 12 12 7 7 12 12 7 7 9 9 2 2 6 6 7 7 13 13 7 7 10 10 6 6 14 14 8 8 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">7 7 12 12 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">6 8 4 6 2 8 2 8 11 14 11 14 3 4 3 4 10 13 10 13 11 15 11 15 5 16 5 16 1 10 1 10 1 9 1 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">0.0104 -179.9894 0.004 -179.9968 179.9996 -0.0006 -0.0048 179.995 0.021 -179.9702 -179.9745 0.0343 -179.9977 0.0014 -0.0022 179.9969 179.985 -0.0153 -0.0148 179.9849 0.0098 -179.9919 -179.9899 0.0084 179.9597 -0.0363 -0.0406 179.9635 179.9719 -0.0265 -0.0371 179.9645 -179.9875 0.0109 0.0142 -179.9874</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">90</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 22023 LenC2= 3892 LenP2D= 13561.</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= 148 RedAO= T EigKep= 4.21D-04 NBF= 148</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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 90</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="48">0.00887 0.01323 0.01601 0.01652 0.01732 0.01857 0.01958 0.02016 0.02066 0.02097 0.02108 0.02146 0.02172 0.02434 0.07333 0.14140 0.15741 0.16016 0.16147 0.18200 0.21071 0.22107 0.23518 0.23989 0.24500 0.25000 0.25003 0.25348 0.27820 0.30029 0.33260 0.33669 0.33964 0.34243 0.35157 0.36416 0.39080 0.40851 0.42805 0.44390 0.45814 0.47057 0.47867 0.50625 0.61545 0.74910 0.85311 0.96477</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.74984682D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00122975 0.00000132 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000368 0.00000353 0.00000353</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="80">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="80">3.43940 2.59604 1.93445 2.61139 1.88035 2.41350 2.38506 2.72003 2.68222 2.77111 2.69906 2.67484 2.81144 2.65012 2.06540 2.65725 2.07020 2.09950 1.89654 1.91460 2.09652 2.06101 2.12565 2.13001 2.07109 2.08208 2.08717 2.10889 2.08713 2.08252 2.08150 2.11916 2.09822 2.05482 2.13014 2.07885 2.08448 2.11985 2.11351 2.01289 2.15679 2.14698 2.11963 2.01657 0.00053 -3.14092 0.00030 3.14099 -3.14155 -0.00010 -0.00074 3.14070 0.00025 -3.14148 -3.14052 0.00094 -3.14105 -0.00039 -0.00027 3.14040 3.14132 -0.00015 -0.00013 3.14158 0.00021 -3.14156 -3.14150 -0.00009 3.14060 0.00088 -0.00087 -3.14060 -3.14139 -0.00017 0.00034 3.14156 3.14116 -0.00005 -0.00025 -3.14146</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="80">-0.00038 -0.00051 -0.00009 0.00008 -0.00005 -0.00015 -0.00063 0.00031 0.00009 0.00052 0.00011 -0.00022 0.00022 0.00007 0.00001 0.00032 0.00004 0.00017 -0.00028 0.00029 -0.00013 0.00032 -0.00019 0.00021 -0.00019 -0.00002 0.00005 -0.00002 -0.00003 0.00019 -0.00005 -0.00014 0.00013 0.00004 -0.00017 0.00014 0.00007 -0.00021 -0.00010 -0.00016 0.00026 0.00003 0.00020 -0.00023 0.00002 0.00004 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 -0.00007 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="80">-0.00214 0.00050 -0.00149 0.00117 -0.00009 -0.00055 -0.00023 0.00003 -0.00030 0.00107 -0.00011 -0.00082 0.00039 0.00015 0.00016 0.00075 0.00021 0.00042 -0.00007 0.00037 0.00010 0.00016 -0.00026 0.00085 -0.00039 -0.00046 0.00025 -0.00031 0.00006 0.00076 -0.00064 -0.00012 0.00074 0.00028 -0.00102 0.00105 0.00033 -0.00138 0.00003 -0.00051 0.00047 0.00003 0.00087 -0.00096 0.00004 0.00011 -0.00012 0.00013 0.00009 0.00002 0.00011 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00021 -0.00003 0.00023 -0.00009 -0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00085 -0.00083 0.00088 -0.00080 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="80">-0.00074 -0.00124 0.00092 -0.00076 -0.00002 -0.00039 -0.00094 0.00003 0.00043 0.00011 0.00041 0.00011 0.00066 0.00002 -0.00009 0.00026 -0.00007 0.00004 -0.00017 0.00120 -0.00038 0.00013 0.00025 -0.00032 -0.00006 0.00038 -0.00025 0.00029 -0.00004 0.00019 0.00040 -0.00059 0.00006 0.00030 -0.00036 -0.00007 0.00007 -0.00001 0.00031 -0.00042 0.00011 0.00015 0.00044 -0.00058 0.00056 0.00087 -0.00084 0.00087 0.00049 0.00017 0.00067 0.00035 -0.00010 0.00001 -0.00029 -0.00018 -0.00031 0.00144 -0.00013 0.00163 -0.00042 -0.00029 -0.00011 0.00002 -0.00002 0.00004 -0.00015 -0.00008 0.00002 -0.00019 0.00015 -0.00006 0.00002 -0.00003 -0.00008 -0.00014 0.00004 0.00009 -0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="80">-0.00288 -0.00074 -0.00057 0.00041 -0.00011 -0.00094 -0.00118 0.00006 0.00013 0.00118 0.00030 -0.00071 0.00105 0.00017 0.00007 0.00101 0.00014 0.00047 -0.00023 0.00157 -0.00028 0.00029 0.00000 0.00053 -0.00045 -0.00008 0.00000 -0.00002 0.00002 0.00095 -0.00025 -0.00070 0.00080 0.00059 -0.00138 0.00098 0.00040 -0.00139 0.00034 -0.00093 0.00058 0.00019 0.00133 -0.00152 0.00060 0.00098 -0.00096 0.00100 0.00058 0.00019 0.00078 0.00040 -0.00010 0.00001 -0.00032 -0.00021 -0.00037 0.00165 -0.00016 0.00186 -0.00050 -0.00034 -0.00013 0.00003 -0.00001 0.00006 -0.00017 -0.00010 0.00087 -0.00102 0.00103 -0.00086 0.00003 -0.00004 -0.00009 -0.00016 0.00003 0.00010 -0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="80">3.43652 2.59530 1.93389 2.61181 1.88024 2.41256 2.38389 2.72009 2.68234 2.77230 2.69936 2.67413 2.81249 2.65029 2.06547 2.65826 2.07034 2.09996 1.89631 1.91617 2.09624 2.06130 2.12565 2.13054 2.07064 2.08200 2.08717 2.10887 2.08715 2.08347 2.08125 2.11846 2.09902 2.05541 2.12875 2.07984 2.08488 2.11847 2.11385 2.01197 2.15737 2.14718 2.12096 2.01505 0.00113 -3.13994 -0.00066 -3.14120 -3.14097 0.00009 0.00004 3.14110 0.00014 -3.14147 -3.14084 0.00073 -3.14142 0.00126 -0.00042 -3.14093 3.14082 -0.00049 -0.00026 -3.14157 0.00019 -3.14150 3.14151 -0.00019 3.14147 -0.00014 0.00015 -3.14145 -3.14136 -0.00022 0.00025 3.14140 3.14119 0.00005 -0.00029 -3.14144</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">0.000632 0.000168 0.005306 0.001230</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">-3.647338e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">11 7 17 12 18 12 13 7 9 12 8 10 13 11 14 11 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="18">1.8201 1.3738 1.0237 1.3819 0.995 1.2772 1.2621 1.4394 1.4194 1.4664 1.4283 1.4155 1.4878 1.4024 1.093 1.4062 1.0955 1.111</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =   -0.0004|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0006|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0005|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">7 12 7 7 9 2 2 6 7 7 10 6 6 11 8 8 11 1 1 9 3 3 4 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">17 18 9 12 12 6 8 8 10 13 13 11 14 14 11 15 15 9 10 10 4 6 6 8 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">108.6635 109.6984 120.1218 118.0874 121.7908 122.0409 118.6646 119.2946 119.586 120.8304 119.5836 119.3196 119.2614 121.419 120.2193 117.7328 122.0479 119.1096 119.4317 121.4587 121.095 115.3302 123.5748 123.013 121.4458 115.5411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">17 17 18 18 9 9 12 12 7 7 12 12 7 7 9 9 2 2 6 6 7 7 13 13 7 7 10 10 6 6 14 14 8 8 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">7 7 12 12 7 7 7 7 9 9 9 9 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">6 8 4 6 2 8 2 8 11 14 11 14 3 4 3 4 10 13 10 13 11 15 11 15 5 16 5 16 1 10 1 10 1 9 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">0.0301 -179.9616 0.0172 -180.0346 -179.9973 -0.0056 -0.0427 179.949 0.0142 -179.9934 -179.9387 0.0537 -179.9691 -0.0223 -0.0152 -180.0685 179.9846 -0.0088 -0.0074 -180.0008 0.0118 -179.9984 180.0053 -0.0049 179.9433 0.0504 -0.0501 -179.943 -179.9881 -0.01 0.0197 179.9979 179.975 -0.0031 -0.0144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</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="-1.113003"
                                 y3="3.459303"
                                 z3="-0.03382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.291763"
                                 y3="-2.210423"
                                 z3="0.06273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.340936"
                                 y3="0.698324"
                                 z3="0.115009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.83495"
                                 y3="-1.485755"
                                 z3="0.12427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.579376"
                                 y3="-1.280252"
                                 z3="-0.051659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.046162"
                                 y3="0.100243"
                                 z3="0.058904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.030559"
                                 y3="-0.892122"
                                 z3="0.041788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.339665"
                                 y3="-0.526198"
                                 z3="0.00078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.680096"
                                 y3="1.459989"
                                 z3="0.034673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.677606"
                                 y3="0.825874"
                                 z3="-0.022279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.666531"
                                 y3="1.803106"
                                 z3="-0.005024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.440055"
                                 y3="-0.325303"
                                 z3="0.101292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.404382"
                                 y3="-1.569628"
                                 z3="-0.017469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.462664"
                                 y3="2.228741"
                                 z3="0.047321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.738244"
                                 y3="1.115514"
                                 z3="-0.053951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.044419"
                                 y3="-2.610995"
                                 z3="0.002366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.308158"
                                 y3="-2.431318"
                                 z3="0.092794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.286584"
                                 y3="0.3659"
                                 z3="0.144175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.53619999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</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>
                     </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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="148">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="148">0.74381 1.22404 0.97440 1.00976 1.08873 0.92406 1.80229 1.78425 1.80251 0.22683 0.22816 0.22751 0.92360 0.69564 0.91865 0.91536 0.53808 0.96096 1.13222 0.85952 0.94143 0.89217 1.14995 1.06667 1.26263 0.34035 0.27183 0.49427 1.13229 0.85945 0.94888 0.88278 1.00605 1.19428 1.26945 0.22105 0.40357 0.50711 1.13241 0.85929 0.96319 0.85949 1.27426 1.08646 1.05917 0.43968 0.22445 0.39442 1.13248 0.85920 0.97700 0.84228 1.11386 1.34421 0.93570 0.20164 0.42766 0.33700 1.17418 0.81399 0.74649 0.40766 0.88212 0.92570 0.86380 -0.03827 -0.17599 0.26988 1.17441 0.81372 0.77517 0.34440 0.96772 0.80098 0.77779 0.07173 0.05554 0.17826 1.17429 0.81390 0.75450 0.42442 0.90535 0.92388 0.81173 -0.19577 -0.13063 0.24966 1.17437 0.81394 0.75336 0.56313 0.94016 0.93652 0.74073 0.03549 0.12861 0.19218 1.17439 0.81392 0.75570 0.56111 0.96443 0.92061 0.72489 0.16799 0.04621 0.18434 1.17430 0.81400 0.74743 0.61623 0.95158 0.81513 0.85474 -0.01427 -0.05855 0.25970 1.17452 0.81385 0.80694 0.16627 0.91092 0.83438 0.74707 0.11454 0.09441 0.15892 1.17454 0.81391 0.79494 0.47898 0.87516 0.98591 0.66593 0.08197 0.18399 0.14994 0.50498 0.19790 0.50265 0.19999 0.51449 0.26011 0.43059 0.15919 0.46267 0.13895</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.6398 0.5996 0.1179</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6799</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.6777 -84.5899 -80.6788</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6119 0.1300 0.0435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.6378 -2.2745 1.6367 -0.6119 0.1300 0.0435</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">143.8514 -82.6110 -6.2832 6.9446 9.2700 0.8028 7.2200 -26.5655 -2.2028 0.9467</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1827.8822 -1647.0903 -80.8564 30.7884 -18.4545 82.1841 7.5150 -24.6912 7.7155 -639.6440 -329.4379 -293.9132 3.0391 -9.5009 24.3186</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="-1.147008"
                                 y3="3.57264"
                                 z3="-0.03644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.348372"
                                 y3="-2.259802"
                                 z3="0.063615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.377667"
                                 y3="0.705455"
                                 z3="0.116355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.823609"
                                 y3="-1.543263"
                                 z3="0.125158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.643968"
                                 y3="-1.27906"
                                 z3="-0.052655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.04885"
                                 y3="0.099522"
                                 z3="0.058246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.035311"
                                 y3="-0.922369"
                                 z3="0.041438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.340615"
                                 y3="-0.541387"
                                 z3="0.000633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.679312"
                                 y3="1.469731"
                                 z3="0.034269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.685303"
                                 y3="0.831274"
                                 z3="-0.022422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.679602"
                                 y3="1.813902"
                                 z3="-0.005519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.452916"
                                 y3="-0.321304"
                                 z3="0.101364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.416134"
                                 y3="-1.569164"
                                 z3="-0.017796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.460484"
                                 y3="2.234038"
                                 z3="0.047353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.749553"
                                 y3="1.089194"
                                 z3="-0.053588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.070352"
                                 y3="-2.624784"
                                 z3="0.003092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.366968"
                                 y3="-2.357375"
                                 z3="0.092572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.297746"
                                 y3="0.327751"
                                 z3="0.146224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.53619999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 6.021924 0.000000 5.358805 4.239358 0.000000 6.477992 2.577598 2.315985 0.000000 5.456562 4.112682 7.298645 6.475413 0.000000 4.110147 2.461120 2.407056 2.419295 4.892375 0.000000 4.648554 1.373764 3.718436 2.857818 3.697726 1.439377 0.000000 4.118748 2.410310 4.881618 4.284859 2.419181 2.474597 1.428280 0.000000 2.786158 3.744302 2.805704 3.699243 5.123881 1.419368 2.477283 2.850585 0.000000 2.793751 3.701080 5.066434 5.098087 2.879374 2.831530 2.457612 1.415465 2.449948 0.000000 1.820051 4.201973 4.207724 4.853876 4.284402 2.435305 2.828513 2.446296 1.402385 1.406157 0.000000 5.304832 2.861522 1.381891 1.277170 6.173574 1.466409 2.491924 3.801245 2.521503 4.297512 3.792518 0.000000 5.296148 2.850632 6.225754 5.241756 1.262122 3.846610 2.536027 1.487752 4.338131 2.509231 3.802740 5.027823 0.000000 2.932216 4.629434 2.452941 4.016487 6.197362 2.173872 3.463244 3.943517 1.092962 3.445082 2.181577 2.741826 5.431092 0.000000 2.955664 4.563623 6.141577 6.166191 2.531523 3.926808 3.436697 2.155654 3.451035 1.095501 2.193675 5.392513 2.679425 4.364088 0.000000 6.265956 2.446856 6.386254 5.013526 2.071315 4.141776 2.708044 2.207502 4.932208 3.477536 4.651472 5.076971 1.111006 6.006407 3.775998 0.000000 6.442189 1.023668 3.663932 1.669024 5.127703 2.477644 1.958358 3.261483 3.888831 4.415548 4.647324 2.307585 3.865918 4.592588 5.370843 3.448868 0.000000 6.340980 4.722267 0.995037 2.382061 8.105074 3.258091 4.443212 5.706813 3.796014 6.006567 5.196697 1.956191 6.978637 3.419615 7.091132 7.020728 3.975203 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7476093 0.5823163 0.3273455</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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 4278 NPrTT= 22023 LenC2= 3888 LenP2D= 13490.</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= 148 RedAO= T EigKep= 4.66D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18.</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">-1067.75134103966</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.69956134655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.051779693115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.91704746195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.217486115402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.91281259849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004234863460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.97990641819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067093819698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.98946472327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009558305080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002948523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000564761966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99010814794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078662704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99011721440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009066461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99011830394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001089543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002788635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090417596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002793921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002787392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002812080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000246879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002813049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002813070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002813077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.99002813079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1067.99002813</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.064783303737e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.197793932046e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.224663373144e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   402653184 MDV=   341775260</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775260 LenY=   341752915</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.82543573e+00 2.35919520e-01 4.63733701e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012777608 0.048635316 -0.000844385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025604625 -0.037370108 0.001091085</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017969842 0.021502850 0.000260619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013090763 -0.069562749 0.001092509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.074972542 0.013915029 -0.002146337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281424 0.002484220 -0.000064833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002557209 0.006501297 -0.000162418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001658509 -0.006164795 0.000097207</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009577045 0.003629819 0.000210588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006202415 0.008513267 -0.000230655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002162207 -0.029748911 0.000384013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013359024 0.043997313 -0.000837462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063845148 -0.007631175 0.001795651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001996813 -0.002015400 -0.000010871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002386992 -0.002214094 0.000091080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002575059 -0.006766680 0.000133739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017669939 0.012293776 -0.000614272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009053218 0.000001026 -0.000245259</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074972542</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021199998</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00538844367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00563535790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000246914230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00563665651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001298618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00563471371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001942808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00563965437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004940660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557087005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068784313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557105756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000187501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557100083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000056724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557106790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557106885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557106916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557106921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00557106921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1068.00557107</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.064036685354e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.170477371574e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.211350623742e+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=62531825.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86074 IEndB=       86074 NGot=   402653184 MDV=   341775260</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775260 LenY=   341752915</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=  11026 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                     <array dataType="xsd:string" dictRef="x:label" size="148">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="148">-100.721764 -18.852253 -18.818146 -18.811181 -18.774438 -10.082559 -10.021810 -9.996560 -9.993905 -9.970152 -9.962409 -9.956238 -9.952067 -9.200690 -7.026719 -7.012557 -7.012257 -1.061884 -1.010387 -0.973995 -0.963351 -0.841366 -0.791173 -0.752031 -0.703657 -0.650705 -0.627990 -0.584533 -0.548845 -0.521162 -0.496579 -0.471607 -0.467337 -0.445913 -0.437863 -0.433369 -0.402692 -0.389720 -0.386134 -0.376515 -0.361847 -0.355961 -0.353843 -0.343243 -0.315997 -0.293385 -0.288033 -0.278283 -0.272993 -0.232348 -0.217340 -0.135616 -0.107604 -0.050274 -0.035117 -0.012743 0.006497 0.055388 0.084302 0.098627 0.118503 0.130503 0.135864 0.144095 0.164644 0.169197 0.198903 0.211304 0.216518 0.231091 0.241919 0.253184 0.253322 0.280189 0.281564 0.297870 0.323004 0.329156 0.329832 0.343168 0.348603 0.359842 0.378881 0.388251 0.394801 0.402252 0.416409 0.435712 0.440769 0.446878 0.468407 0.485499 0.493120 0.514317 0.546139 0.567647 0.587515 0.600487 0.616478 0.628903 0.668931 0.673277 0.692868 0.701513 0.702851 0.721527 0.740326 0.749925 0.752167 0.795663 0.816817 0.836943 0.879755 0.897367 0.914201 0.943946 0.970532 0.986547 1.020582 1.031592 1.068520 1.106031 1.115466 1.159762 1.237458 1.266249 1.366725 1.545328 1.647276 1.681162 1.723065 5.857867 5.891491 5.892575 8.801758 22.191630 22.436803 22.480215 22.530896 22.576999 22.644977 22.657169 22.740239 41.421526 41.498679 41.500494 41.518055 217.705445</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="148">137.016877 29.115839 29.115751 29.117263 29.117518 15.956750 15.955238 15.955631 15.955865 15.952941 15.953781 15.953640 15.952825 21.398224 20.478897 20.497860 20.497841 2.489404 2.543328 2.856311 2.665520 1.798071 2.402055 1.702614 2.207000 1.769834 1.647192 1.942535 1.794702 1.653779 1.584748 1.951899 1.969035 1.434636 1.796765 1.570112 1.380124 1.698837 2.115506 2.323456 2.093674 1.579986 1.670080 2.163893 2.413843 2.061847 2.420612 2.533775 1.527228 1.957505 2.305698 1.766877 2.111400 1.835188 2.721433 2.001091 1.613324 2.054983 2.047867 2.315387 1.246854 1.600766 2.085661 1.934252 1.601086 1.617656 1.762380 1.955749 1.246324 2.112188 1.205169 1.258209 1.752774 1.722586 1.338819 1.839674 1.753389 2.411875 1.430341 1.399765 2.509578 1.966772 2.376719 2.457079 1.602841 2.123644 2.488075 1.831417 1.529577 2.900461 1.922443 1.573366 2.410383 2.567454 2.714566 2.620673 2.344822 2.833907 2.658831 3.085909 2.877755 3.199278 2.460672 2.422784 2.624682 2.616194 2.955620 2.673431 2.641539 2.497909 2.979254 2.555883 2.796476 2.916285 2.922992 2.925127 2.859886 2.894117 2.875464 2.776093 3.054011 3.000626 3.227492 3.465548 2.777675 2.733769 2.982704 4.891451 5.038278 5.192355 5.113844 16.517804 16.525246 16.566894 34.867744 57.412559 57.403478 57.406614 57.400479 57.406607 57.393362 57.395974 57.383345 105.853196 105.842489 105.844907 105.844768 561.936595</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.064036685354D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT754.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T18:47:47.000+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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O O C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">0.011356 -0.411037 -0.424914 -0.292810 -0.171012 0.130432 0.040277 0.268676 -0.278480 -0.313583 -0.160288 0.178188 -0.205276 0.297117 0.297354 0.225392 0.410224 0.398384</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="46">-10.08256 -10.02181 -9.99656 -9.99390 -9.97015 -9.96241 -9.95624 -9.95207 -9.20069 -7.02672 -7.01256 -7.01226 -1.06188 -1.01039 -0.97400 -0.96335 -0.84137 -0.79117 -0.75203 -0.70366 -0.65071 -0.62799 -0.58453 -0.54885 -0.52116 -0.49658 -0.47161 -0.46734 -0.44591 -0.43786 -0.43337 -0.40269 -0.38972 -0.38613 -0.37651 -0.36185 -0.35596 -0.35384 -0.34324 -0.31600 -0.29339 -0.28803 -0.27828 -0.27299 -0.23235 -0.21734</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.13562 -0.10760 -0.05027 -0.03512 -0.01274 0.00650 0.05539 0.08430 0.09863 0.11850 0.13050 0.13586 0.14410 0.16464 0.16920 0.19890 0.21130 0.21652 0.23109 0.24192 0.25318 0.25332 0.28019 0.28156 0.29787 0.32300 0.32916 0.32983 0.34317 0.34860 0.35984 0.37888 0.38825 0.39480 0.40225 0.41641 0.43571 0.44077 0.44688 0.46841 0.48550 0.49312 0.51432 0.54614 0.56765 0.58752 0.60049 0.61648 0.62890 0.66893 0.67328 0.69287 0.70151 0.70285 0.72153 0.74033 0.74993 0.75217 0.79566 0.81682 0.83694 0.87975 0.89737 0.91420 0.94395 0.97053 0.98655 1.02058 1.03159 1.06852 1.10603 1.11547 1.15976 1.23746 1.26625 1.36672 1.54533 1.64728 1.68116 1.72306 5.85787 5.89149 5.89257 8.80176 22.19163 22.43680 22.48021 22.53090 22.57700 22.64498 22.65717 22.74024 41.42153 41.49868 41.50049 41.51805 217.70545</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="148">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="148">-100.72176 -18.85225 -18.81815 -18.81118 -18.77444 -10.08256 -10.02181 -9.99656 -9.99390 -9.97015 -9.96241 -9.95624 -9.95207 -9.20069 -7.02672 -7.01256 -7.01226 -1.06188 -1.01039 -0.97400 -0.96335 -0.84137 -0.79117 -0.75203 -0.70366 -0.65071 -0.62799 -0.58453 -0.54885 -0.52116 -0.49658 -0.47161 -0.46734 -0.44591 -0.43786 -0.43337 -0.40269 -0.38972 -0.38613 -0.37651 -0.36185 -0.35596 -0.35384 -0.34324 -0.31600 -0.29339 -0.28803 -0.27828 -0.27299 -0.23235 -0.21734 -0.13562 -0.10760 -0.05027 -0.03512 -0.01274 0.00650 0.05539 0.08430 0.09863 0.11850 0.13050 0.13586 0.14410 0.16464 0.16920 0.19890 0.21130 0.21652 0.23109 0.24192 0.25318 0.25332 0.28019 0.28156 0.29787 0.32300 0.32916 0.32983 0.34317 0.34860 0.35984 0.37888 0.38825 0.39480 0.40225 0.41641 0.43571 0.44077 0.44688 0.46841 0.48550 0.49312 0.51432 0.54614 0.56765 0.58752 0.60049 0.61648 0.62890 0.66893 0.67328 0.69287 0.70151 0.70285 0.72153 0.74033 0.74993 0.75217 0.79566 0.81682 0.83694 0.87975 0.89737 0.91420 0.94395 0.97053 0.98655 1.02058 1.03159 1.06852 1.10603 1.11547 1.15976 1.23746 1.26625 1.36672 1.54533 1.64728 1.68116 1.72306 5.85787 5.89149 5.89257 8.80176 22.19163 22.43680 22.48021 22.53090 22.57700 22.64498 22.65717 22.74024 41.42153 41.49868 41.50049 41.51805 217.70545</array>
                        <matrix cols="148"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="148">0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00137 0.00000 0.00002 0.00001 0.00005 -0.00005 0.00007 0.01429 0.02548 -0.00344 0.01792 0.00043 -0.00016 0.00605 -0.00743 -0.00134 -0.00418 0.00380 -0.00276 0.00000 -0.00545 -0.00428 0.00000 0.00053 -0.00416 -0.00196 0.00149 0.00000 0.00000 -0.00069 0.00000 0.00000 -0.00008 -0.00005 0.00000 0.00000 0.00033 0.00000 0.00000 -0.00002 -0.01027 0.00001 -0.00062 -0.00258 0.00000 -0.00224 -0.00091 -0.00203 -0.00355 -0.00253 -0.00376 0.00251 -0.00207 -0.00508 0.00001 0.00086 0.00093 -0.00011 -0.00117 0.00243 0.00000 0.00025 0.00309 0.00232 0.00004 0.00002 -0.00181 -0.00606 0.00018 -0.00263 -0.00003 0.00570 -0.00530 -0.00461 -0.00002 0.00484 -0.00310 -0.00001 0.00335 -0.00981 0.00241 0.00199 0.00186 0.00533 -0.00001 -0.00014 -0.00105 0.00001 0.00073 0.00309 0.00012 0.00000 0.00076 -0.00032 0.00001 -0.00234 0.00067 -0.00741 -0.00050 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                           <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  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">3   O  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">4   O  1S</scalar>
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                           <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>
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                           <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">5   O  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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>
                        </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="148">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="148">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="148">0.74384 1.22401 0.97477 1.01009 1.09086 0.92785 1.80201 1.78266 1.80268 0.22720 0.22884 0.22778 0.91573 0.66810 0.91738 0.93604 0.57647 0.97746 1.13228 0.85945 0.94681 0.89762 1.15125 1.05604 1.25507 0.31280 0.28807 0.49556 1.13233 0.85940 0.95285 0.88990 1.00743 1.17799 1.26934 0.22017 0.40111 0.50479 1.13250 0.85923 0.96524 0.88491 1.27386 1.04723 1.06336 0.45807 0.22648 0.41238 1.13257 0.85912 0.98039 0.86746 1.07757 1.34296 0.93139 0.22227 0.44513 0.34835 1.17422 0.81401 0.74646 0.42490 0.87506 0.91739 0.85863 -0.05359 -0.16728 0.27335 1.17446 0.81375 0.77218 0.38510 0.95592 0.79548 0.76783 0.06420 0.05786 0.18254 1.17431 0.81394 0.75411 0.43225 0.90077 0.91381 0.81108 -0.19917 -0.13042 0.25219 1.17439 0.81395 0.75583 0.56978 0.93968 0.93262 0.73346 0.03986 0.12670 0.19427 1.17441 0.81393 0.75828 0.56678 0.97225 0.90966 0.71728 0.16363 0.04522 0.18481 1.17443 0.81401 0.74245 0.66351 0.93780 0.77513 0.84256 -0.04923 -0.05115 0.25575 1.17461 0.81387 0.80477 0.21706 0.89645 0.81879 0.73300 0.10850 0.08024 0.16741 1.17461 0.81395 0.79326 0.50017 0.86002 0.97703 0.65417 0.07332 0.18390 0.16498 0.50581 0.19429 0.50270 0.19291 0.50922 0.26389 0.44172 0.15856 0.46709 0.13183</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O O C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.033768 -0.394936 -0.415316 -0.323241 -0.207209 0.136854 0.030668 0.277123 -0.280532 -0.306251 -0.105258 0.185287 -0.195395 0.299896 0.304385 0.226890 0.399727 0.401076</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">1.93987303e+00 3.39118589e-01 4.85740755e-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">4.9307 0.8620 0.1235</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0070</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.3444 -87.0680 -81.2427</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1170 0.1373 0.0884</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.2073 -3.5163 2.3090 -0.1170 0.1373 0.0884</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">152.2613 -82.8179 -6.2114 6.7694 9.4572 0.9956 7.9380 -27.3457 -2.2848 1.0087</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1883.4586 -1748.1354 -81.9646 31.7148 -18.7821 103.2210 8.6708 -25.4193 8.4984 -666.6556 -337.9637 -309.3190 3.1166 -9.9687 28.5845</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">-1068.0055711</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.085E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.889E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8976017,-2.6142762,1.7166745,-0.086972,0.1020946,0.0657145</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H5Cl1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.939873 0.3391186 0.0485741</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="-1.1470084"
                        y3="3.57264049"
                        z3="-0.03644036">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000075997 -0.000368224 0.000012908</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000291718 0.000279073 -0.000026678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000109376 -0.000155898 -0.000015287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000098585 0.000187133 -0.000055972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000631879 -0.000079092 -0.000049757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000138091 0.000208915 -0.000022589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000210224 -0.000594020 -0.000009482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000047881 0.000287893 -0.000056230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000066356 -0.000237146 -0.000000025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005840 -0.000698206 0.000007621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001283 0.001016474 -0.000000846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000284876 -0.000308407 0.000087982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.001101293 0.000101510 0.000168171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022568 0.000042766 -0.000000397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000012558 0.000103500 0.000003869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000246070 -0.000100945 -0.000062456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000078930 0.000155152 0.000025142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000011184 0.000159522 -0.000005972</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.34837235"
                        y3="-2.25980226"
                        z3="0.06361494"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37766721"
                        y3="0.70545473"
                        z3="0.11635498"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.82360866"
                        y3="-1.54326253"
                        z3="0.12515815"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.64396792"
                        y3="-1.27906009"
                        z3="-0.05265472"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04885018"
                        y3="0.09952239"
                        z3="0.05824631"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03531085"
                        y3="-0.92236926"
                        z3="0.04143822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34061514"
                        y3="-0.54138747"
                        z3="0.00063338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67931201"
                        y3="1.46973108"
                        z3="0.03426934"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.68530264"
                        y3="0.83127425"
                        z3="-0.02242242"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.67960167"
                        y3="1.81390199"
                        z3="-0.00551921"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45291616"
                        y3="-0.32130357"
                        z3="0.10136366"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.41613387"
                        y3="-1.56916428"
                        z3="-0.01779604"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.46048398"
                        y3="2.23403834"
                        z3="0.04735308"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.74955305"
                        y3="1.08919444"
                        z3="-0.05358757"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.0703523"
                        y3="-2.62478411"
                        z3="0.00309204"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.36696827"
                        y3="-2.35737482"
                        z3="0.09257179"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.29774631"
                        y3="0.3277507"
                        z3="0.14622443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.53619999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000183356</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Oct-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H5ClO4)]</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="-1.14701"
                        y3="3.57264"
                        z3="-0.03644"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.34837"
                        y3="-2.2598"
                        z3="0.06362"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37767"
                        y3="0.70546"
                        z3="0.11636"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.82361"
                        y3="-1.54326"
                        z3="0.12516"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.64397"
                        y3="-1.27906"
                        z3="-0.05266"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04885"
                        y3="0.09952"
                        z3="0.05825"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.03531"
                        y3="-0.92237"
                        z3="0.04144"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.34062"
                        y3="-0.54139"
                        z3="0.00063"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.67931"
                        y3="1.46973"
                        z3="0.03427"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6853"
                        y3="0.83127"
                        z3="-0.02242"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6796"
                        y3="1.8139"
                        z3="-0.00552"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.45292"
                        y3="-0.3213"
                        z3="0.10136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.41613"
                        y3="-1.56916"
                        z3="-0.0178"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.46048"
                        y3="2.23404"
                        z3="0.04735"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.74955"
                        y3="1.08919"
                        z3="-0.05359"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.07035"
                        y3="-2.62478"
                        z3="0.00309"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.36697"
                        y3="-2.35738"
                        z3="0.09257"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.29775"
                        y3="0.32775"
                        z3="0.14622"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <formula concise="C 8 H 5 Cl 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.53619999999995</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/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/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-4003.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=000183356-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">000183356</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">35 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.001119 0.000289 0.005923 0.001564</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.105728e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">827.0845199259</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">148</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="-1.147008"
                                 y3="3.57264"
                                 z3="-0.03644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.348372"
                                 y3="-2.259802"
                                 z3="0.063615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.377667"
                                 y3="0.705455"
                                 z3="0.116355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.823609"
                                 y3="-1.543263"
                                 z3="0.125158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.643968"
                                 y3="-1.27906"
                                 z3="-0.052655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.04885"
                                 y3="0.099522"
                                 z3="0.058246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.035311"
                                 y3="-0.922369"
                                 z3="0.041438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.340615"
                                 y3="-0.541387"
                                 z3="0.000633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.679312"
                                 y3="1.469731"
                                 z3="0.034269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.685303"
                                 y3="0.831274"
                                 z3="-0.022422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.679602"
                                 y3="1.813902"
                                 z3="-0.005519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.452916"
                                 y3="-0.321304"
                                 z3="0.101364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.416134"
                                 y3="-1.569164"
                                 z3="-0.017796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.460484"
                                 y3="2.234038"
                                 z3="0.047353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.749553"
                                 y3="1.089194"
                                 z3="-0.053588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.070352"
                                 y3="-2.624784"
                                 z3="0.003092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.366968"
                                 y3="-2.357375"
                                 z3="0.092572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.297746"
                                 y3="0.327751"
                                 z3="0.146224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.53619999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 6.021923 0.000000 5.358804 4.239358 0.000000 6.477992 2.577598 2.315986 0.000000 5.456562 4.112682 7.298645 6.475413 0.000000 4.110147 2.461119 2.407056 2.419295 4.892374 0.000000 4.648553 1.373763 3.718436 2.857818 3.697726 1.439377 0.000000 4.118747 2.410310 4.881618 4.284860 2.419181 2.474596 1.428280 0.000000 2.786157 3.744302 2.805704 3.699244 5.123881 1.419368 2.477283 2.850585 0.000000 2.793751 3.701079 5.066434 5.098087 2.879374 2.831530 2.457612 1.415464 2.449948 0.000000 1.820051 4.201973 4.207724 4.853877 4.284402 2.435305 2.828513 2.446296 1.402385 1.406157 0.000000 5.304832 2.861521 1.381891 1.277170 6.173574 1.466409 2.491924 3.801245 2.521503 4.297513 3.792519 0.000000 5.296147 2.850632 6.225754 5.241757 1.262122 3.846610 2.536027 1.487752 4.338131 2.509231 3.802740 5.027823 0.000000 2.932216 4.629434 2.452941 4.016487 6.197361 2.173872 3.463244 3.943516 1.092962 3.445082 2.181577 2.741826 5.431092 0.000000 2.955664 4.563622 6.141576 6.166191 2.531522 3.926808 3.436697 2.155653 3.451035 1.095501 2.193675 5.392513 2.679425 4.364088 0.000000 6.265955 2.446855 6.386253 5.013526 2.071316 4.141776 2.708044 2.207502 4.932208 3.477535 4.651472 5.076971 1.111006 6.006406 3.775998 0.000000 6.442189 1.023668 3.663933 1.669025 5.127703 2.477644 1.958358 3.261483 3.888831 4.415548 4.647324 2.307584 3.865918 4.592588 5.370842 3.448867 0.000000 6.340979 4.722267 0.995037 2.382062 8.105073 3.258091 4.443212 5.706813 3.796013 6.006567 5.196697 1.956191 6.978637 3.419614 7.091131 7.020728 3.975203 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H5ClO4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.320222"
                                 y3="-2.568188"
                                 z3="0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.390683"
                                 y3="2.174463"
                                 z3="-0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.976827"
                                 y3="-1.756987"
                                 z3="0.000515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.37151"
                                 y3="0.52512"
                                 z3="0.001011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.66143"
                                 y3="2.877695"
                                 z3="0.001129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.085811"
                                 y3="-0.2677"
                                 z3="-0.000793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.567085"
                                 y3="1.074957"
                                 z3="-0.000742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.846696"
                                 y3="1.277953"
                                 z3="-0.000326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.197307"
                                 y3="-1.374573"
                                 z3="-0.000554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.713404"
                                 y3="0.158865"
                                 z3="0.000187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.186107"
                                 y3="-1.144683"
                                 z3="0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.541402"
                                 y3="-0.445489"
                                 z3="-0.000072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.419859"
                                 y3="2.650866"
                                 z3="-0.000278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.606456"
                                 y3="-2.388063"
                                 z3="-0.000705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.792181"
                                 y3="0.349552"
                                 z3="0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.679346"
                                 y3="3.479102"
                                 z3="0.000298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.363295"
                                 y3="1.855212"
                                 z3="-0.000558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.971594"
                                 y3="-1.780116"
                                 z3="0.001545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 5 Cl 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">195.53619999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7476094 0.5823163 0.3273455</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= 4278 NPrTT= 22023 LenC2= 3888 LenP2D= 13490.</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= 148 RedAO= T EigKep= 4.66D-04 NBF= 148</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148</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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18.</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">-1067.76700940667</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.19923594248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.567773464191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.54177278085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342536838370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1065.94969387554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.592078905306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.95324720367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.003553328128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.96476801329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011520809622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00267131217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037903298879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00467603144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002004719269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00540966729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000733635845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00547943208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069764789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00549407854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014646463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00549552350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001444959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00549668740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001163903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553417440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037486995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553421899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553420987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000009122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553435457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553437124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553437151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553437157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1068.00553437158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1068.00553437</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.064036994926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.170478244534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.211351195310e+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=62532065.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       86314 IEndB=       86314 NGot=   402653184 MDV=   341775020</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   341775020 LenY=   341752675</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=  11026 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 402652852 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=62451378.</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= 11026 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 4.70D+02 1.34D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 1.60D+02 2.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 1.01D+00 1.73D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 1.76D-03 7.53D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 6.59D-07 1.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 6.92D-11 1.23D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 1.63D-14 2.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 285 with 57 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 114.56 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">157.791 4.293 144.353 0.008 0.002 41.524</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">338.126 8.694 314.446 0.052 0.019 59.632</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">PT584S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-15T18:50:27.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-100.72175 -18.85226 -18.81814 -18.81118 -18.77443 -10.08256 -10.02180 -9.99655 -9.99389 -9.97014 -9.96239 -9.95622 -9.95205 -9.20068 -7.02671 -7.01255 -7.01225 -1.06188 -1.01038 -0.97400 -0.96334 -0.84135 -0.79117 -0.75203 -0.70365 -0.65070 -0.62799 -0.58453 -0.54884 -0.52115 -0.49657 -0.47161 -0.46733 -0.44591 -0.43786 -0.43336 -0.40268 -0.38971 -0.38613 -0.37651 -0.36184 -0.35596 -0.35384 -0.34324 -0.31600 -0.29338 -0.28803 -0.27828 -0.27299 -0.23235 -0.21733</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="97">-0.13561 -0.10760 -0.05027 -0.03510 -0.01274 0.00650 0.05541 0.08431 0.09864 0.11851 0.13051 0.13587 0.14411 0.16465 0.16921 0.19895 0.21134 0.21659 0.23113 0.24192 0.25323 0.25333 0.28020 0.28163 0.29788 0.32301 0.32917 0.32987 0.34316 0.34868 0.35981 0.37900 0.38826 0.39482 0.40232 0.41642 0.43574 0.44075 0.44689 0.46840 0.48549 0.49312 0.51432 0.54616 0.56763 0.58751 0.60045 0.61648 0.62891 0.66892 0.67330 0.69285 0.70149 0.70286 0.72155 0.74030 0.74995 0.75216 0.79566 0.81681 0.83694 0.87976 0.89740 0.91422 0.94392 0.97054 0.98653 1.02057 1.03159 1.06852 1.10612 1.11548 1.15978 1.23747 1.26625 1.36672 1.54533 1.64730 1.68118 1.72305 5.85787 5.89150 5.89258 8.80178 22.19164 22.43681 22.48023 22.53091 22.57702 22.64499 22.65718 22.74025 41.42152 41.49868 41.50049 41.51806 217.70546</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">Cl O O O O C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.033740 -0.394950 -0.415351 -0.323234 -0.207241 0.136959 0.030628 0.277242 -0.280558 -0.306309 -0.105341 0.185301 -0.195396 0.299899 0.304384 0.226886 0.399736 0.401085</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">Cl O O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.033740 0.004786 -0.014266 -0.323234 -0.207241 0.136959 0.030628 0.277242 0.019341 -0.001925 -0.105341 0.185301 0.031490</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">-1.64177545e+00 -1.08896815e+00 -4.83557408e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.57790811e+02 4.29260568e+00 1.44353271e+02 7.55761424e-03 1.72658485e-03 4.15237203e+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">-5.3677 -4.5714 -0.0017 -0.0013 0.0016 4.8319 67.0683 106.4785 140.0089</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">67.0668 106.4774 140.0086 153.4186 164.8875 169.4515 202.9483 308.6455 340.1935 348.4359 355.3118 379.8059 441.9634 464.7534 542.6015 555.6525 595.3309 608.8404 666.2402 692.8993 773.8991 775.3083 850.8002 869.3336 915.1979 918.0088 941.1308 998.2856 1058.5623 1096.8859 1182.3571 1224.9101 1251.7014 1306.2492 1364.9483 1396.9020 1399.0415 1415.0599 1440.5379 1558.2090 1579.2630 1604.7981 1634.6987 2976.9607 2980.0177 3157.6286 3183.8066 3529.0782</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">9.6738 13.1551 8.3486 14.0149 8.8926 4.0976 3.0065 6.3295 11.5386 6.2837 15.6591 6.9093 10.0615 3.4854 3.6184 6.2834 1.2296 4.9867 6.3258 6.1771 5.9503 6.4778 8.1966 1.0758 1.5017 6.5279 1.3629 1.7771 2.6855 1.6942 1.7645 2.1895 3.8689 1.6822 1.9250 3.0524 4.3103 2.5821 4.3718 5.7516 6.8616 5.7660 4.8355 1.0880 1.0693 1.0925 1.0932 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0256 0.0879 0.0964 0.1944 0.1424 0.0693 0.0730 0.3553 0.7868 0.4495 1.1648 0.5872 1.1579 0.4435 0.6277 1.1430 0.2568 1.0891 1.6543 1.7473 2.0997 2.2942 3.4957 0.4790 0.7411 3.2413 0.7112 1.0434 1.7730 1.2010 1.4534 1.9355 3.5714 1.6912 2.1131 3.5093 4.9707 3.0463 5.3452 8.2279 10.0829 8.7491 7.6132 5.6808 5.5950 6.4178 6.5291 7.8097</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.0295 1.6577 0.0755 2.4554 1.5414 12.6089 4.8481 0.2498 1.7036 5.5124 2.2978 18.1193 4.0700 0.7305 9.3059 35.4026 162.7562 95.4643 19.9921 4.0028 15.5965 21.3612 21.5483 160.9950 17.8924 2.7618 0.0824 8.4510 380.4959 97.4509 74.5736 34.7984 17.8742 98.4165 36.9929 63.3076 111.0425 227.0721 202.5009 86.0088 211.4834 33.9788 177.9552 44.5990 352.6490 6.2736 3.8285 88.4032</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">17 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">-1067.927976</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.836</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.595</scalar>
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                        <array dataType="xsd:double" id="a1.25" size="3">0.000010454 0.000328982 -0.000055162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000078908 -0.000234386 0.000002718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000045461 -0.000668666 -0.000013740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000047723 0.000969356 -0.000035517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000329697 -0.000308973 0.000089256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.001119101 0.000097957 0.000170171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000079260 0.000022846 0.000001447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000059545 0.000072015 0.000001430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000255796 -0.000105618 -0.000062206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000077500 0.000112481 0.000007327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000010255 0.000163569 -0.000004986</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.348372"
                        y3="-2.259802"
                        z3="0.063615"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.377667"
                        y3="0.705455"
                        z3="0.116355"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.823609"
                        y3="-1.543263"
                        z3="0.125158"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.643968"
                        y3="-1.27906"
                        z3="-0.052655"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.04885"
                        y3="0.099522"
                        z3="0.058246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.035311"
                        y3="-0.922369"
                        z3="0.041438"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.340615"
                        y3="-0.541387"
                        z3="0.000633"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.679312"
                        y3="1.469731"
                        z3="0.034269"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.685303"
                        y3="0.831274"
                        z3="-0.022422"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.679602"
                        y3="1.813902"
                        z3="-0.005519"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.452916"
                        y3="-0.321304"
                        z3="0.101364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.416134"
                        y3="-1.569164"
                        z3="-0.017796"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.460484"
                        y3="2.234038"
                        z3="0.047353"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.749553"
                        y3="1.089194"
                        z3="-0.053588"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.070352"
                        y3="-2.624784"
                        z3="0.003092"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.366968"
                        y3="-2.357375"
                        z3="0.092572"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.297746"
                        y3="0.327751"
                        z3="0.146224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">195.53619999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H5ClO4/c9-5-1-4(3-10)7(11)6(2-5)8(12)13/h1-3,11-12H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,13,8,11,6,7,12,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.1/rA:18ClOOO1O1C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;s2s6;s7;s6;s8;s1s9s10;s3s4s6;s5s8;s9;s10;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
