<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000044768</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-1.2913"
                        y3="1.7553"
                        z3="0.6758"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.2913"
                        y3="-1.7554"
                        z3="0.6757"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.8518"
                        y3="-0.5046"
                        z3="-0.5458"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.8517"
                        y3="0.5048"
                        z3="-0.5460"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7688"
                        y3="0.0348"
                        z3="0.5475"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7689"
                        y3="-0.0349"
                        z3="0.5476"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.4366"
                        y3="-0.5945"
                        z3="-0.6775"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4366"
                        y3="0.5946"
                        z3="-0.6772"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.1625"
                        y3="-0.4398"
                        z3="1.4537"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.1625"
                        y3="0.4395"
                        z3="1.4540"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.1861"
                        y3="-1.6545"
                        z3="-0.7717"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.1551"
                        y3="-0.0939"
                        z3="-1.6092"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.1860"
                        y3="1.6547"
                        z3="-0.7711"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.1548"
                        y3="0.0945"
                        z3="-1.6091"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.0766"
                        y3="0.4378"
                        z3="-0.4619"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.0765"
                        y3="-0.4377"
                        z3="-0.4623"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.94759999999997</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/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/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-24066.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=000044768.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000044768</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 16 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 4 4 5 5 5 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">5 6 7 15 8 16 6 7 9 8 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.8027 1.8026 1.4242 0.9725 1.424 0.9725 1.5393 1.5306 1.0961 1.5304 1.0961 1.0933 1.0945 1.0934 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 11 4 4 4 6 6 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">107.3893 107.3821 109.4367 108.8394 104.4955 114.6642 109.8253 109.0841 109.4343 108.8457 104.4923 114.6552 109.826 109.0922 109.4874 107.2693 107.784 111.57 112.3985 108.1307 109.5045 107.267 107.7876 111.5643 112.4037 108.1125</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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">15 15 15 16 16 16 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 5 5 5 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">5 11 12 6 13 14 2 8 10 2 8 10 2 8 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">58.7772 -179.9979 -63.7698 58.7711 179.9976 -63.7948 171.3498 -66.045 57.1891 -66.045 56.5601 179.7942 57.1844 179.7896 -56.9763 -58.7705 -177.3586 60.9831 178.3023 59.7143 -61.9441 54.6762 -63.9119 174.4298 -58.7661 -177.3588 61.007 178.3113 59.7186 -61.9156 54.6845 -63.9082 174.4575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">84</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2628 NPrTT= 12436 LenC2= 2470 LenP2D= 8364.</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= 112 RedAO= T EigKep= 4.95D-03 NBF= 112</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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 7 out of a maximum of 84</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="42">0.00363 0.00373 0.00502 0.01348 0.01373 0.02411 0.03459 0.04885 0.05009 0.05057 0.05574 0.05894 0.06182 0.10524 0.10638 0.11555 0.11915 0.13745 0.13899 0.14101 0.16000 0.16700 0.17462 0.17845 0.22090 0.23001 0.23100 0.24095 0.25910 0.28533 0.29378 0.31567 0.34112 0.34116 0.34298 0.34433 0.34818 0.35189 0.40599 0.41852 0.52311 0.52868</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.76074090D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00049667 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000020 0.00000016</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="74">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="74">3.65057 3.65057 2.75501 1.87649 2.75502 1.87649 2.89097 2.89816 2.08031 2.89816 2.08031 2.08590 2.09579 2.08590 2.09579 1.89159 1.89159 1.85177 1.87391 1.79504 2.05073 1.94165 1.92952 1.85177 1.87390 1.79504 2.05073 1.94166 1.92952 1.94714 1.83688 1.94747 1.89534 1.92963 1.90405 1.94714 1.83688 1.94747 1.89534 1.92964 1.90405 1.06138 3.11364 -1.10670 1.06137 3.11363 -1.10671 2.92977 -1.25848 0.99012 -1.25847 0.83646 3.08506 0.99012 3.08505 -0.94954 -1.14810 3.11838 1.02997 3.05181 1.03511 -1.05330 0.79750 -1.21920 2.97558 -1.14811 3.11838 1.02997 3.05181 1.03511 -1.05330 0.79749 -1.21920 2.97557</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="74">-0.00004 -0.00004 -0.00017 0.00003 -0.00017 0.00003 0.00003 0.00006 0.00002 0.00006 0.00002 0.00003 0.00004 0.00003 0.00004 -0.00006 -0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="74">-0.00012 -0.00012 0.00008 0.00007 0.00008 0.00007 0.00009 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00012 -0.00012 0.00003 0.00001 0.00010 -0.00010 -0.00006 0.00005 0.00003 0.00001 0.00010 -0.00010 -0.00006 0.00005 -0.00002 -0.00007 -0.00001 -0.00005 -0.00001 0.00015 -0.00002 -0.00007 -0.00001 -0.00005 -0.00001 0.00015 0.00005 -0.00005 0.00008 0.00005 -0.00006 0.00008 0.00036 0.00034 0.00026 0.00034 0.00031 0.00023 0.00026 0.00023 0.00015 -0.00033 -0.00021 -0.00036 -0.00031 -0.00019 -0.00034 -0.00018 -0.00006 -0.00021 -0.00033 -0.00021 -0.00036 -0.00031 -0.00019 -0.00034 -0.00018 -0.00006 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="74">-0.00042 -0.00042 -0.00052 -0.00008 -0.00052 -0.00008 0.00007 0.00024 0.00004 0.00024 0.00004 0.00004 0.00010 0.00004 0.00010 -0.00002 -0.00002 0.00007 0.00015 0.00013 0.00006 -0.00014 -0.00021 0.00007 0.00015 0.00013 0.00005 -0.00014 -0.00021 0.00024 -0.00006 0.00010 -0.00009 0.00003 -0.00024 0.00024 -0.00006 0.00010 -0.00009 0.00003 -0.00024 -0.00040 -0.00042 -0.00068 -0.00040 -0.00041 -0.00068 -0.00028 0.00000 -0.00040 0.00000 0.00028 -0.00012 -0.00040 -0.00011 -0.00051 -0.00045 -0.00046 -0.00013 -0.00069 -0.00070 -0.00037 -0.00033 -0.00034 -0.00001 -0.00045 -0.00046 -0.00013 -0.00068 -0.00070 -0.00036 -0.00032 -0.00033 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="74">-0.00055 -0.00055 -0.00044 -0.00001 -0.00045 -0.00001 0.00016 0.00024 0.00006 0.00024 0.00006 0.00007 0.00011 0.00007 0.00011 -0.00014 -0.00014 0.00009 0.00016 0.00023 -0.00004 -0.00020 -0.00017 0.00009 0.00016 0.00023 -0.00004 -0.00020 -0.00017 0.00021 -0.00013 0.00009 -0.00013 0.00002 -0.00009 0.00021 -0.00012 0.00009 -0.00013 0.00002 -0.00009 -0.00035 -0.00047 -0.00060 -0.00035 -0.00047 -0.00060 0.00008 0.00034 -0.00014 0.00034 0.00059 0.00012 -0.00014 0.00012 -0.00036 -0.00078 -0.00067 -0.00049 -0.00100 -0.00089 -0.00071 -0.00051 -0.00040 -0.00022 -0.00077 -0.00067 -0.00049 -0.00099 -0.00088 -0.00070 -0.00050 -0.00039 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="74">3.65002 3.65002 2.75457 1.87648 2.75457 1.87648 2.89113 2.89840 2.08037 2.89840 2.08037 2.08597 2.09590 2.08597 2.09589 1.89145 1.89145 1.85186 1.87407 1.79527 2.05069 1.94145 1.92936 1.85186 1.87407 1.79527 2.05069 1.94146 1.92935 1.94735 1.83676 1.94756 1.89520 1.92965 1.90397 1.94735 1.83676 1.94756 1.89521 1.92965 1.90397 1.06103 3.11317 -1.10730 1.06102 3.11317 -1.10731 2.92986 -1.25814 0.98998 -1.25813 0.83706 3.08517 0.98998 3.08517 -0.94990 -1.14889 3.11771 1.02948 3.05081 1.03423 -1.05401 0.79699 -1.21960 2.97536 -1.14888 3.11772 1.02948 3.05082 1.03423 -1.05400 0.79699 -1.21960 2.97536</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">0.000170 0.000036 0.001319 0.000497</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.996361e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 4 4 5 5 5 6 6 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">5 6 7 15 8 16 6 7 9 8 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">1.9318 1.9318 1.4579 0.993 1.4579 0.993 1.5298 1.5336 1.1009 1.5336 1.1009 1.1038 1.109 1.1038 1.109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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 8 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 11 4 4 4 6 6 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">15 16 6 7 9 7 9 9 5 8 10 8 10 10 5 11 12 11 12 12 6 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="26">108.38 108.3799 106.0986 107.367 102.8482 117.4983 111.2486 110.5535 106.0985 107.3668 102.8483 117.4984 111.2487 110.5534 111.5627 105.2457 111.5819 108.5949 110.5598 109.0942 111.5627 105.2455 111.5818 108.5949 110.56 109.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">15 15 15 16 16 16 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 2 2 2 5 5 5 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">5 11 12 6 13 14 2 8 10 2 8 10 2 8 10 3 11 12 3 11 12 3 11 12 4 13 14 4 13 14 4 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">60.8123 178.3985 -63.4094 60.812 178.3981 -63.41 167.8637 -72.1053 56.7295 -72.1051 47.9259 176.7607 56.7295 176.7605 -54.4047 -65.7815 178.6702 59.0131 174.856 59.3076 -60.3495 45.6935 -69.8548 170.4881 -65.7819 178.6701 59.0128 174.8557 59.3076 -60.3497 45.693 -69.8551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.2913"
                                 y3="1.7553"
                                 z3="0.6758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.2913"
                                 y3="-1.7554"
                                 z3="0.6757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.8518"
                                 y3="-0.5046"
                                 z3="-0.5458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.8517"
                                 y3="0.5048"
                                 z3="-0.5460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7688"
                                 y3="0.0348"
                                 z3="0.5475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7689"
                                 y3="-0.0349"
                                 z3="0.5476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.4366"
                                 y3="-0.5945"
                                 z3="-0.6775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.4366"
                                 y3="0.5946"
                                 z3="-0.6772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.1625"
                                 y3="-0.4398"
                                 z3="1.4537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.1625"
                                 y3="0.4395"
                                 z3="1.4540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.1861"
                                 y3="-1.6545"
                                 z3="-0.7717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.1551"
                                 y3="-0.0939"
                                 z3="-1.6092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.1860"
                                 y3="1.6547"
                                 z3="-0.7711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.1548"
                                 y3="0.0945"
                                 z3="-1.6091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.0766"
                                 y3="0.4378"
                                 z3="-0.4619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.0765"
                                 y3="-0.4377"
                                 z3="-0.4623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.94759999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 4.358307 0.000000 3.005764 4.496870 0.000000 4.496776 3.005978 5.792133 0.000000 1.802661 2.732263 2.413534 3.811124 0.000000 2.732339 1.802618 3.811248 2.413564 1.539279 0.000000 2.715528 3.258877 1.424155 4.428913 1.530556 2.584231 0.000000 3.258722 2.715502 4.428982 1.424003 2.584000 1.530434 3.109540 0.000000 2.332420 2.890886 2.618384 4.583107 1.096104 2.171467 2.154316 3.516538 0.000000 2.891031 2.332365 4.583135 2.618714 2.171507 1.096147 3.516784 2.154345 2.485718 0.000000 3.705814 2.871003 2.036629 4.584468 2.183612 2.861063 1.093263 3.456289 2.535440 3.854153 0.000000 2.942672 3.737141 2.044085 4.188470 2.194800 2.890855 1.094490 2.838937 3.082379 3.878012 1.771395 0.000000 2.870654 3.705820 4.584448 2.036540 2.860773 2.183504 3.456254 1.093357 3.853845 2.535416 4.071568 3.039862 0.000000 3.736633 2.942970 4.188361 2.044015 2.890454 2.194771 2.838653 1.094509 3.877641 3.082477 3.039745 2.317570 1.771282 0.000000 2.493484 5.018248 0.972467 5.929275 2.550929 4.003799 1.949802 4.521052 2.846662 4.651951 2.836844 2.300253 4.443671 4.397575 0.000000 5.018187 2.493655 5.929265 0.972547 4.003659 2.550914 4.520948 1.949640 4.651901 2.846942 4.443657 4.397729 2.836809 2.300286 6.215074 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8413603 0.8926111 0.7155412</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-9.98552 -9.96576 -9.96574 -9.20344 -9.20340 -7.02853 -7.02852 -7.01586 -7.01586 -7.01492 -7.01492 -0.96311 -0.96160 -0.84445 -0.80662 -0.70332 -0.66895 -0.61094 -0.54917 -0.50314 -0.46922 -0.45545 -0.45285 -0.42102 -0.40962 -0.39936 -0.36819 -0.36292 -0.30983 -0.29747 -0.29548 -0.28911 -0.27971 -0.27693 -0.23638 -0.23358</array>
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                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   Cl 1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2   Cl 1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</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">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</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">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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="112">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="112">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="112">0.74382 1.22404 0.97399 1.01169 1.08151 0.93292 1.80055 1.78498 1.80291 0.22746 0.22866 0.22738 0.89533 0.69871 0.92469 0.92021 0.56394 0.96240 0.74382 1.22404 0.97399 1.01169 1.08151 0.93291 1.80055 1.78498 1.80291 0.22746 0.22866 0.22738 0.89533 0.69871 0.92469 0.92022 0.56391 0.96240 1.13229 0.85953 0.94474 0.89301 1.01596 1.09803 1.35220 0.28666 0.29562 0.53028 1.13229 0.85953 0.94475 0.89299 1.01598 1.09798 1.35224 0.28658 0.29562 0.53029 1.17443 0.81393 0.72845 0.72390 0.88480 0.73968 0.96100 0.11483 0.06712 0.21303 1.17443 0.81393 0.72845 0.72391 0.88482 0.73969 0.96103 0.11484 0.06710 0.21306 1.17433 0.81425 0.74388 0.57666 0.73127 0.97828 0.91046 0.04214 0.23596 0.09885 1.17433 0.81425 0.74387 0.57661 0.73135 0.97824 0.91051 0.04210 0.23589 0.09890 0.51035 0.15366 0.51033 0.15370 0.51494 0.23690 0.51991 0.26436 0.51491 0.23697 0.51990 0.26438 0.49361 0.16550 0.49357 0.16555</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0003 -0.0001 -0.2857</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2857</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.5469 -64.8227 -60.9457</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.9012 0.0003 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.1085 1.6158 5.4927 -7.9012 0.0003 0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0045 -0.0012 -22.6242 -0.0023 0.0005 -0.8073 0.0005 -0.0015 -11.5597 8.7574</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1214.5478 -564.5439 -238.0882 -40.9366 -0.0098 88.2573 0.0030 0.0072 -0.0007 -296.0588 -239.1174 -140.9416 0.0071 0.0029 30.1020</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="-1.278819"
                                 y3="1.860738"
                                 z3="0.725342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.278787"
                                 y3="-1.86087"
                                 z3="0.724833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.925195"
                                 y3="-0.568962"
                                 z3="-0.529418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.92512"
                                 y3="0.569139"
                                 z3="-0.529388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.764884"
                                 y3="0.00895"
                                 z3="0.528899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.764846"
                                 y3="-0.009033"
                                 z3="0.528866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.47947"
                                 y3="-0.535049"
                                 z3="-0.714278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.479387"
                                 y3="0.535267"
                                 z3="-0.714206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.169317"
                                 y3="-0.455465"
                                 z3="1.441382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.169317"
                                 y3="0.455158"
                                 z3="1.441447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.180666"
                                 y3="-1.587656"
                                 z3="-0.859639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.196755"
                                 y3="0.049781"
                                 z3="-1.613179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.180579"
                                 y3="1.58791"
                                 z3="-0.859301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.196643"
                                 y3="-0.049344"
                                 z3="-1.61324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.24201"
                                 y3="0.358141"
                                 z3="-0.367711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.24194"
                                 y3="-0.358003"
                                 z3="-0.367909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.94759999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 4.515719 0.000000 3.191930 4.573362 0.000000 4.573367 3.191932 5.959989 0.000000 1.931797 2.776906 2.474058 3.879422 0.000000 2.776907 1.931797 3.879419 2.474059 1.529835 0.000000 2.802242 3.381837 1.457890 4.544649 1.533641 2.618980 0.000000 3.381844 2.802240 4.544647 1.457893 2.618983 1.533642 3.146492 0.000000 2.426830 2.912356 2.641978 4.658128 1.100851 2.184713 2.179311 3.555803 0.000000 2.912358 2.426830 4.658128 2.641974 2.184715 1.100851 3.555802 2.179311 2.509669 0.000000 3.796475 2.938385 2.046990 4.649550 2.156400 2.864440 1.103810 3.406441 2.564504 3.871757 0.000000 2.958881 3.904510 2.131874 4.293506 2.185561 2.905116 1.109044 2.864540 3.096186 3.885018 1.802577 0.000000 2.938396 3.796473 4.649549 2.046988 2.864444 2.156402 3.406442 1.103809 3.871761 2.564507 3.957234 2.930169 0.000000 3.904522 2.958878 4.293510 2.131875 2.905124 2.185565 2.864546 1.109044 3.885025 3.096188 2.930174 2.395451 1.802577 0.000000 2.703087 5.153181 0.992996 6.172857 2.657442 4.122325 2.006102 4.737407 2.868943 4.768886 2.877023 2.414403 4.616632 4.628070 0.000000 5.153181 2.703084 6.172856 0.992997 4.122324 2.657439 4.737407 2.006103 4.768880 2.868931 4.616632 4.628067 2.877022 2.414406 6.523379 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6671727 0.8577247 0.6743206</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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2628 NPrTT= 12436 LenC2= 2459 LenP2D= 8267.</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= 112 RedAO= T EigKep= 5.60D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 109 109 109 109 110 MxSgAt= 16 MxSgA2= 16.</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">-1227.06687109435</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.08320161079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016330516448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.20996996238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126768351588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21115722039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001187258013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21754317341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006385953016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21768367306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140499646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21769858002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014906966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21783086255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132282529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21783095771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21783094626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21783096597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21783096669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21783096670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.21783096671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1227.21783097</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223837101097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.025533400374e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.014607212844e+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=21022967.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57558 IEndB=       57558 NGot=   402653184 MDV=   382570671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   382570671 LenY=   382557686</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=   6328 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">1.10214029e-04 -4.14972392e-05 -1.12409985e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">17 17 8 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007740158 0.037406946 0.002906769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007750192 -0.037427295 0.002895073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021467941 -0.020814287 0.000986225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021561861 0.020698970 0.001015695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017699627 -0.035275810 -0.001520548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017717913 0.035277583 -0.001468270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004220202 0.003024820 -0.003205256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004308867 -0.002893411 -0.003290919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001322535 -0.003718847 0.002414997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001311064 0.003714606 0.002388940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001637088 -0.005288033 0.003306829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011164564 0.005245738 -0.006654478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001625658 0.005236066 0.003321731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011164338 -0.005261106 -0.006639891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008789299 0.016304280 0.001775921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008792112 -0.016230219 0.001767182</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037427295</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013791729</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23260738862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23261662884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009240217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23261637496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000253883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23261686214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000487183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23261686482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23261686702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23261686715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23261686717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1227.23261687</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223199905959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.992301819809e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.985171247794e+02</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=21021777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57558 IEndB=       57558 NGot=   402653184 MDV=   382570671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   382570671 LenY=   382557686</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=   6328 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="112">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="112">O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="112">-100.715475 -100.715475 -18.778060 -18.778058 -9.997505 -9.997413 -9.975426 -9.975416 -9.194050 -9.194014 -7.019324 -7.019323 -7.006792 -7.006792 -7.005992 -7.005991 -0.950321 -0.949194 -0.820921 -0.775852 -0.706240 -0.674096 -0.614732 -0.546377 -0.498964 -0.469613 -0.446506 -0.444895 -0.418666 -0.405018 -0.385824 -0.366736 -0.346367 -0.307272 -0.299056 -0.291964 -0.283505 -0.280906 -0.277038 -0.242316 -0.240613 -0.091204 -0.032306 0.031014 0.034321 0.067185 0.084119 0.107288 0.119424 0.134940 0.137863 0.140643 0.148426 0.192484 0.198917 0.201014 0.244417 0.277894 0.299485 0.312901 0.322441 0.348836 0.360215 0.361683 0.394395 0.406513 0.410999 0.465999 0.549517 0.584514 0.630438 0.638568 0.659140 0.682897 0.684751 0.704658 0.713030 0.770721 0.788745 0.830283 0.838948 0.886984 0.909692 0.932069 0.951895 0.965467 0.991433 1.000964 1.072383 1.118061 1.129404 1.196139 1.209985 1.216548 1.595722 1.654094 5.880416 5.887292 5.897467 5.900263 5.908617 5.917301 8.590963 8.730725 22.387497 22.512459 22.556426 22.587885 41.453922 41.486238 217.455669 217.613462</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="112">137.017032 137.017161 29.118452 29.118930 15.958915 15.957066 15.958613 15.959762 21.398523 21.398459 20.480549 20.480587 20.496647 20.496656 20.497846 20.497865 2.499418 2.527119 2.054868 2.857936 2.619810 1.814353 1.693766 1.637523 1.366636 1.424098 1.349736 1.737859 1.258491 1.511771 1.643066 1.405887 2.143144 2.142563 2.148778 2.381428 2.373957 2.316269 2.314780 2.291666 2.231964 2.656485 2.291187 1.731881 1.669991 1.347997 1.458110 1.363686 1.634943 1.446537 1.529175 0.976863 1.987186 1.869667 1.691224 1.966710 1.029318 1.163242 1.417525 2.166010 1.953223 1.955125 2.224326 2.226781 2.010826 1.504868 1.958230 2.223610 3.209988 3.185135 2.603005 2.504669 2.755327 3.217417 3.098789 3.291791 3.113813 2.874806 2.858865 2.721342 3.012018 3.163471 3.135646 2.974840 2.954072 2.776147 3.033457 3.455812 2.837428 2.718523 2.703072 2.837886 2.887860 2.796179 4.777989 4.943514 16.528251 16.520742 16.529289 16.549913 16.519031 16.572686 34.733875 34.795449 57.416007 57.402720 57.388645 57.371591 105.852652 105.848995 561.655190 561.828174</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.223199905959D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT460.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-11T00:39:52.000+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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.005198 -0.005173 -0.408311 -0.408246 -0.421186 -0.421251 -0.306069 -0.306044 0.335997 0.335972 0.248161 0.215736 0.248125 0.215711 0.340892 0.340883</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="36">-9.99741 -9.97543 -9.97542 -9.19405 -9.19401 -7.01932 -7.01932 -7.00679 -7.00679 -7.00599 -7.00599 -0.95032 -0.94919 -0.82092 -0.77585 -0.70624 -0.67410 -0.61473 -0.54638 -0.49896 -0.46961 -0.44651 -0.44489 -0.41867 -0.40502 -0.38582 -0.36674 -0.34637 -0.30727 -0.29906 -0.29196 -0.28350 -0.28091 -0.27704 -0.24232 -0.24061</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.09120 -0.03231 0.03101 0.03432 0.06718 0.08412 0.10729 0.11942 0.13494 0.13786 0.14064 0.14843 0.19248 0.19892 0.20101 0.24442 0.27789 0.29949 0.31290 0.32244 0.34884 0.36021 0.36168 0.39439 0.40651 0.41100 0.46600 0.54952 0.58451 0.63044 0.63857 0.65914 0.68290 0.68475 0.70466 0.71303 0.77072 0.78875 0.83028 0.83895 0.88698 0.90969 0.93207 0.95190 0.96547 0.99143 1.00096 1.07238 1.11806 1.12940 1.19614 1.20998 1.21655 1.59572 1.65409 5.88042 5.88729 5.89747 5.90026 5.90862 5.91730 8.59096 8.73073 22.38750 22.51246 22.55643 22.58788 41.45392 41.48624 217.45567 217.61346</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="112">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="112">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="112">-100.71548 -100.71548 -18.77806 -18.77806 -9.99751 -9.99741 -9.97543 -9.97542 -9.19405 -9.19401 -7.01932 -7.01932 -7.00679 -7.00679 -7.00599 -7.00599 -0.95032 -0.94919 -0.82092 -0.77585 -0.70624 -0.67410 -0.61473 -0.54638 -0.49896 -0.46961 -0.44651 -0.44489 -0.41867 -0.40502 -0.38582 -0.36674 -0.34637 -0.30727 -0.29906 -0.29196 -0.28350 -0.28091 -0.27704 -0.24232 -0.24061 -0.09120 -0.03231 0.03101 0.03432 0.06718 0.08412 0.10729 0.11942 0.13494 0.13786 0.14064 0.14843 0.19248 0.19892 0.20101 0.24442 0.27789 0.29949 0.31290 0.32244 0.34884 0.36021 0.36168 0.39439 0.40651 0.41100 0.46600 0.54952 0.58451 0.63044 0.63857 0.65914 0.68290 0.68475 0.70466 0.71303 0.77072 0.78875 0.83028 0.83895 0.88698 0.90969 0.93207 0.95190 0.96547 0.99143 1.00096 1.07238 1.11806 1.12940 1.19614 1.20998 1.21655 1.59572 1.65409 5.88042 5.88729 5.89747 5.90026 5.90862 5.91730 8.59096 8.73073 22.38750 22.51246 22.55643 22.58788 41.45392 41.48624 217.45567 217.61346</array>
                        <matrix cols="112"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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-0.00321 0.01743 -0.02776 -0.02747 -0.03692 -0.07726 -0.06198 -0.00322 0.07256 0.00325 0.08764 0.02636 -0.00618 -0.00084 -0.08263 0.06127 0.01322 -0.04495 0.03072 -0.03985 0.01891 -0.00101 -0.03059 -0.03449 -0.59854 -0.58055 -0.27602 -0.71933 0.86122 -0.35066 -0.62794 -0.04732 -0.05280 -0.36573 -0.05244 0.12310 -0.20634 -0.02999 0.29064 -0.31813 -0.11218 0.02828 -0.05401 0.25900 0.27972 -0.13512 -0.24809 -0.50449 -0.02976 0.02722 -0.14362 -0.04664 -0.07251 -0.03295 -0.12603 0.14378 -0.20934 -0.31590 -0.34203 0.25868 -0.29101 -0.93783 -1.38519 0.55079 0.59597 0.16539 0.55051 -0.85359 -0.26388 0.02197 0.28258 -0.07766 0.38598 -0.29970 -0.26088 0.06917 -0.27310 -0.00084 0.01488 -0.08508 -0.05255 -0.08367 0.07332 -0.07030 -0.03465 -0.01861 -0.00160 -0.01299 -0.03312 -0.03306 0.01182 -0.01404 -0.00759</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   Cl 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">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <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   Cl 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">5S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <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">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>
                           <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">5   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">6   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">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="112">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="112">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="112">0.74384 1.22402 0.97428 1.01200 1.08209 0.93594 1.80045 1.78403 1.80261 0.22789 0.22939 0.22777 0.88890 0.67835 0.91656 0.94791 0.60935 0.98061 0.74384 1.22402 0.97428 1.01200 1.08209 0.93594 1.80045 1.78403 1.80261 0.22789 0.22939 0.22777 0.88890 0.67834 0.91658 0.94791 0.60934 0.98062 1.13237 0.85947 0.94895 0.90556 0.98909 1.10435 1.34161 0.28401 0.32457 0.52866 1.13237 0.85947 0.94895 0.90556 0.98908 1.10433 1.34163 0.28401 0.32455 0.52868 1.17459 0.81388 0.73642 0.72476 0.87645 0.68413 0.95743 0.09061 0.11472 0.18900 1.17459 0.81388 0.73642 0.72476 0.87645 0.68411 0.95745 0.09062 0.11469 0.18903 1.17438 0.81427 0.74278 0.59227 0.72205 0.97367 0.89908 0.04470 0.22221 0.10044 1.17438 0.81427 0.74278 0.59227 0.72205 0.97366 0.89910 0.04470 0.22219 0.10047 0.50615 0.16605 0.50615 0.16605 0.50904 0.24708 0.51223 0.27148 0.50904 0.24708 0.51223 0.27148 0.48302 0.17247 0.48302 0.17247</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.065984 -0.065984 -0.418634 -0.418634 -0.362007 -0.362008 -0.285849 -0.285850 0.327797 0.327798 0.243880 0.216288 0.243880 0.216289 0.344510 0.344510</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-5.12484634e-06 1.93672954e-05 -1.56218417e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.0000 -0.3971</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3971</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.0609 -66.9893 -61.3381</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6519 -0.0007 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.5981 -0.5265 5.1247 -7.6519 -0.0007 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0060 0.0002 -25.6295 -0.0009 -0.0008 0.0744 0.0035 -0.0018 -12.9797 9.1392</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1198.4178 -626.7309 -250.9874 -45.0860 0.0041 91.7137 -0.0234 0.0223 -0.0283 -322.1985 -250.6003 -153.2228 -0.0075 0.0074 32.1557</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">-1227.2326169</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.482E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.452E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.4186053,-0.3914531,3.8100585,-5.6889671,-0.0005072,-0.0004299</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H8Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000051 0.0000194 -0.1562184</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="-1.27881947"
                        y3="1.86073801"
                        z3="0.72534164">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000018547 -0.000040596 -0.000010193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018500 0.000040556 -0.000010138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000144315 -0.000100328 -0.000047713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000145045 0.000099409 -0.000047605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008645 0.000075181 0.000035055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008801 -0.000075382 0.000034879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000220245 0.000056644 0.000011891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000221053 -0.000055853 0.000012384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000001519 -0.000018482 0.000021057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001618 0.000018429 0.000020902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002531 -0.000037566 0.000014653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000014425 0.000014955 -0.000036752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002334 0.000037607 0.000014567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000014421 -0.000015042 -0.000036610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023661 0.000028229 0.000011852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000023651 -0.000027762 0.000011771</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.27878679"
                        y3="-1.86087026"
                        z3="0.72483308"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.92519547"
                        y3="-0.56896213"
                        z3="-0.52941824"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.92512024"
                        y3="0.56913878"
                        z3="-0.52938754"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.76488414"
                        y3="0.00894964"
                        z3="0.52889882"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76484565"
                        y3="-0.00903266"
                        z3="0.52886629"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47947024"
                        y3="-0.53504923"
                        z3="-0.71427759"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47938665"
                        y3="0.53526723"
                        z3="-0.7142055"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.16931671"
                        y3="-0.45546516"
                        z3="1.44138197"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.16931664"
                        y3="0.45515805"
                        z3="1.44144671"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.18066621"
                        y3="-1.58765647"
                        z3="-0.85963868"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.19675546"
                        y3="0.0497813"
                        z3="-1.61317913"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.18057895"
                        y3="1.58790977"
                        z3="-0.85930145"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.19664325"
                        y3="-0.04934447"
                        z3="-1.61323999"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.24201029"
                        y3="0.35814104"
                        z3="-0.36771135"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.24193981"
                        y3="-0.35800345"
                        z3="-0.36790905"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.94759999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000044768</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H8Cl2O2)]</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="-1.27882"
                        y3="1.86074"
                        z3="0.72534"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.27879"
                        y3="-1.86087"
                        z3="0.72483"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9252"
                        y3="-0.56896"
                        z3="-0.52942"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.92512"
                        y3="0.56914"
                        z3="-0.52939"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.76488"
                        y3="0.00895"
                        z3="0.5289"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.76485"
                        y3="-0.00903"
                        z3="0.52887"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47947"
                        y3="-0.53505"
                        z3="-0.71428"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47939"
                        y3="0.53527"
                        z3="-0.71421"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.16932"
                        y3="-0.45547"
                        z3="1.44138"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.16932"
                        y3="0.45516"
                        z3="1.44145"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.18067"
                        y3="-1.58766"
                        z3="-0.85964"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.19676"
                        y3="0.04978"
                        z3="-1.61318"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.18058"
                        y3="1.58791"
                        z3="-0.8593"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.19664"
                        y3="-0.04934"
                        z3="-1.61324"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.24201"
                        y3="0.35814"
                        z3="-0.36771"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.24194"
                        y3="-0.3580"
                        z3="-0.36791"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 8 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.94759999999997</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/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/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-6685.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=000044768-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">000044768</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">35 35 16 16 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">3 3 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">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">0.000172 0.000064 0.011905 0.005545</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.865222e-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">543.3521988650</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">112</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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="-1.278819"
                                 y3="1.860738"
                                 z3="0.725342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.278787"
                                 y3="-1.86087"
                                 z3="0.724833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.925195"
                                 y3="-0.568962"
                                 z3="-0.529418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.92512"
                                 y3="0.569139"
                                 z3="-0.529388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.764884"
                                 y3="0.00895"
                                 z3="0.528899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.764846"
                                 y3="-0.009033"
                                 z3="0.528866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.47947"
                                 y3="-0.535049"
                                 z3="-0.714278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.479387"
                                 y3="0.535267"
                                 z3="-0.714206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.169317"
                                 y3="-0.455465"
                                 z3="1.441382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.169317"
                                 y3="0.455158"
                                 z3="1.441447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.180666"
                                 y3="-1.587656"
                                 z3="-0.859639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.196755"
                                 y3="0.049781"
                                 z3="-1.613179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.180579"
                                 y3="1.58791"
                                 z3="-0.859301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.196643"
                                 y3="-0.049344"
                                 z3="-1.61324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.24201"
                                 y3="0.358141"
                                 z3="-0.367711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.24194"
                                 y3="-0.358003"
                                 z3="-0.367909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.94759999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 4.515719 0.000000 3.191930 4.573362 0.000000 4.573366 3.191931 5.959988 0.000000 1.931797 2.776906 2.474058 3.879422 0.000000 2.776907 1.931797 3.879419 2.474059 1.529836 0.000000 2.802242 3.381837 1.457890 4.544648 1.533642 2.618980 0.000000 3.381844 2.802239 4.544646 1.457892 2.618983 1.533643 3.146492 0.000000 2.426829 2.912356 2.641977 4.658129 1.100851 2.184714 2.179311 3.555804 0.000000 2.912358 2.426830 4.658128 2.641974 2.184715 1.100852 3.555803 2.179312 2.509670 0.000000 3.796475 2.938385 2.046989 4.649549 2.156401 2.864440 1.103809 3.406440 2.564504 3.871757 0.000000 2.958882 3.904510 2.131874 4.293505 2.185561 2.905115 1.109043 2.864539 3.096186 3.885018 1.802576 0.000000 2.938395 3.796473 4.649548 2.046988 2.864444 2.156402 3.406442 1.103810 3.871761 2.564507 3.957234 2.930169 0.000000 3.904522 2.958878 4.293509 2.131875 2.905124 2.185564 2.864546 1.109043 3.885025 3.096188 2.930173 2.395450 1.802577 0.000000 2.703087 5.153180 0.992996 6.172856 2.657442 4.122325 2.006102 4.737407 2.868942 4.768886 2.877022 2.414404 4.616631 4.628069 0.000000 5.153181 2.703084 6.172855 0.992997 4.122324 2.657439 4.737407 2.006102 4.768880 2.868931 4.616632 4.628066 2.877021 2.414407 6.523379 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H8Cl2O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-1.774351"
                                 y3="-1.396179"
                                 z3="-0.589244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.774413"
                                 y3="1.39631"
                                 z3="-0.588735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.623565"
                                 y3="1.41324"
                                 z3="0.665516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.623494"
                                 y3="-1.41339"
                                 z3="0.665486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.732904"
                                 y3="0.218949"
                                 z3="-0.392801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.732946"
                                 y3="-0.218863"
                                 z3="-0.392768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.253353"
                                 y3="0.950866"
                                 z3="0.850376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.253262"
                                 y3="-0.951053"
                                 z3="0.850304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.980906"
                                 y3="0.782636"
                                 z3="-1.305284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.981051"
                                 y3="-0.782347"
                                 z3="-1.305349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.654999"
                                 y3="1.866965"
                                 z3="0.995737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.157375"
                                 y3="0.308416"
                                 z3="1.749277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.654893"
                                 y3="-1.867185"
                                 z3="0.995399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.157192"
                                 y3="-0.308803"
                                 z3="1.749338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.201786"
                                 y3="0.622322"
                                 z3="0.503809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.201732"
                                 y3="-0.622436"
                                 z3="0.504007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 8 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">150.94759999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6671727 0.8577248 0.6743207</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= 2628 NPrTT= 12436 LenC2= 2459 LenP2D= 8267.</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= 112 RedAO= T EigKep= 5.60D-03 NBF= 112</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112</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= 109 109 110 110 110 MxSgAt= 16 MxSgA2= 16.</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">-1227.09629995565</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.09622512721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000074828440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.22367705332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127451926109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.22316668324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000510370072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23237988146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009213198215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23266130778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000281426318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23268038836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019080580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23263675363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000043634730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23263684643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23263681735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23263685538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23263685557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23263685559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.23263685560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-1227.23263686</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.223199736415e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.992301459170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.985168870346e+02</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=21021961.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57742 IEndB=       57742 NGot=   402653184 MDV=   382570487</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   382570487 LenY=   382557502</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=   6328 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 402652908 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=21009719.</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= 6328 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 5.71D-15 1.96D-09 XBig12= 8.95D+01 4.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 5.71D-15 1.96D-09 XBig12= 1.55D+01 7.54D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 5.71D-15 1.96D-09 XBig12= 7.64D-02 4.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 5.71D-15 1.96D-09 XBig12= 4.49D-05 9.75D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 5.71D-15 1.96D-09 XBig12= 4.25D-09 7.47D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.71D-15 1.96D-09 XBig12= 2.12D-13 6.36D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 224 with 51 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 69.69 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">82.146 12.376 76.860 0.003 0.004 50.073</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">128.985 38.520 146.615 0.007 0.010 74.742</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">PT280.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-11T00:41:24.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-100.71549 -100.71549 -18.77806 -18.77806 -9.99751 -9.99742 -9.97542 -9.97541 -9.19406 -9.19402 -7.01933 -7.01933 -7.00680 -7.00680 -7.00600 -7.00600 -0.95032 -0.94919 -0.82093 -0.77586 -0.70624 -0.67409 -0.61473 -0.54638 -0.49897 -0.46961 -0.44651 -0.44490 -0.41866 -0.40502 -0.38582 -0.36674 -0.34637 -0.30727 -0.29906 -0.29197 -0.28351 -0.28091 -0.27704 -0.24232 -0.24061</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="71">-0.09120 -0.03230 0.03102 0.03431 0.06718 0.08411 0.10729 0.11942 0.13494 0.13787 0.14064 0.14843 0.19249 0.19891 0.20102 0.24442 0.27790 0.29949 0.31291 0.32244 0.34881 0.36020 0.36168 0.39435 0.40650 0.41100 0.46600 0.54951 0.58451 0.63044 0.63857 0.65913 0.68288 0.68474 0.70465 0.71301 0.77072 0.78874 0.83028 0.83895 0.88698 0.90966 0.93206 0.95192 0.96546 0.99143 1.00096 1.07238 1.11807 1.12940 1.19614 1.20997 1.21653 1.59573 1.65410 5.88041 5.88729 5.89746 5.90026 5.90861 5.91729 8.59095 8.73071 22.38750 22.51247 22.55643 22.58788 41.45392 41.48624 217.45566 217.61345</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">Cl Cl O O C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.065967 -0.065967 -0.418639 -0.418639 -0.362093 -0.362093 -0.285802 -0.285802 0.327820 0.327820 0.243885 0.216286 0.243885 0.216287 0.344510 0.344509</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl Cl O O C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.065967 -0.065967 -0.074129 -0.074130 -0.034273 -0.034273 0.174369 0.174369</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">-1.02010972e-05 -1.71661556e-05 1.56184214e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.21460231e+01 1.23761687e+01 7.68601197e+01 3.14737328e-03 3.66034339e-03 5.00733358e+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">-7.2186 -0.0030 -0.0029 -0.0026 1.0413 4.2716 68.0698 100.4541 129.1005</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">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="42">68.0698 100.4324 129.0998 153.6236 178.1016 229.8828 244.1776 302.7054 381.8303 410.5459 418.5244 429.6297 576.9597 615.0759 626.3017 889.7804 934.5871 975.7319 1001.6679 1007.8230 1065.1934 1139.0295 1145.0616 1188.6452 1222.6911 1232.0916 1254.5067 1316.3603 1341.4275 1347.3610 1383.7247 1386.1953 1454.1092 1457.9488 2976.1462 2985.5402 3075.1278 3075.6575 3098.4448 3106.5095 3530.7804 3531.1920</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="42">8.7609 4.8902 4.5470 4.4282 6.4588 2.9958 6.1283 4.7949 3.9613 2.2269 1.4266 1.2060 4.0541 3.4799 5.1617 3.4049 1.6850 1.4136 4.9409 5.9589 2.4015 1.6389 1.0681 1.4875 1.2307 1.3558 1.3385 1.2949 1.1986 1.2078 1.3011 1.2785 1.0795 1.0785 1.0655 1.0647 1.0953 1.0974 1.0882 1.0892 1.0656 1.0656</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="42">0.0239 0.0291 0.0447 0.0616 0.1207 0.0933 0.2153 0.2589 0.3403 0.2211 0.1472 0.1312 0.7951 0.7757 1.1929 1.5882 0.8671 0.7929 2.9208 3.5660 1.6054 1.2528 0.8252 1.2382 1.0840 1.2126 1.2411 1.3221 1.2707 1.2919 1.4678 1.4474 1.3448 1.3507 5.5606 5.5913 6.1025 6.1161 6.1555 6.1929 7.8269 7.8288</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="42">0.0055 6.0521 1.6594 1.7026 17.6787 0.4439 2.0973 6.1541 1.8032 8.9896 58.7750 298.2726 51.2086 29.7368 17.9613 1.2822 63.6284 0.0279 171.2215 0.1912 6.9171 0.0086 41.7934 0.4708 60.7354 1.6713 0.0367 20.6391 1.1140 24.1165 24.2725 3.0878 8.1394 1.6192 42.0348 45.9280 7.4030 2.6190 2.0010 4.8728 14.7568 1.3398</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="16">17 17 8 8 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2016">0.04 -0.09 0.22 -0.04 0.09 0.22 -0.02 0.11 -0.27 0.02 -0.11 -0.27 -0.01 -0.02 -0.06 0.01 0.02 -0.06 -0.01 0.16 -0.17 0.01 -0.16 -0.17 -0.05 -0.16 -0.14 0.05 0.16 -0.14 -0.03 0.19 -0.31 -0.01 0.30 -0.08 0.02 -0.19 -0.31 0.01 -0.30 -0.08 -0.01 0.08 -0.13 0.01 -0.08 -0.13 -0.09 -0.03 -0.05 -0.09 -0.03 0.05 0.17 0.23 -0.04 0.17 0.23 0.04 -0.01 -0.10 0.02 -0.01 -0.10 -0.02 0.05 -0.10 0.04 0.05 -0.10 -0.04 0.00 -0.04 0.05 0.01 -0.04 -0.05 0.24 -0.25 0.18 -0.18 -0.21 -0.01 0.24 -0.25 -0.18 -0.18 -0.21 0.01 -0.02 0.38 -0.08 -0.02 0.38 0.08 0.10 -0.08 -0.05 -0.10 0.08 -0.05 0.09 0.22 -0.04 -0.10 -0.22 -0.04 -0.01 -0.04 0.07 0.01 0.04 0.07 -0.02 -0.09 0.09 0.02 0.09 0.09 -0.01 0.01 0.10 0.01 -0.01 0.10 0.14 -0.22 0.26 -0.26 -0.21 0.03 -0.14 0.22 0.26 0.26 0.21 0.03 -0.07 0.35 -0.10 0.07 -0.35 -0.10 0.05 -0.07 0.01 -0.05 0.07 0.01 0.14 0.01 0.18 -0.14 -0.01 0.18 0.00 -0.02 -0.15 0.00 0.02 -0.15 0.17 0.02 -0.10 -0.17 -0.02 -0.10 -0.08 -0.06 -0.16 0.08 0.06 -0.16 0.20 0.03 -0.24 0.35 0.05 -0.10 -0.20 -0.03 -0.24 -0.35 -0.05 -0.10 0.10 0.01 0.32 -0.10 -0.01 0.32 0.17 -0.11 0.01 0.17 -0.11 -0.01 -0.10 0.17 0.08 -0.10 0.17 -0.08 -0.13 0.09 0.05 -0.13 0.09 -0.05 -0.16 -0.01 0.10 -0.16 -0.01 -0.10 -0.22 0.10 0.08 -0.22 0.10 -0.08 -0.07 -0.09 0.24 -0.28 -0.12 0.03 -0.07 -0.09 -0.24 -0.28 -0.12 -0.03 -0.22 0.26 0.08 -0.22 0.26 -0.08 -0.01 -0.06 -0.07 -0.01 -0.06 0.07 0.00 0.05 0.12 0.00 0.06 -0.12 -0.05 -0.03 -0.07 -0.05 -0.03 0.07 0.05 0.12 -0.12 0.05 0.12 0.12 0.02 -0.11 -0.14 0.02 -0.11 0.14 0.05 0.16 -0.37 0.25 0.26 -0.04 0.05 0.16 0.37 0.25 0.26 0.04 -0.02 0.03 0.32 -0.02 0.03 -0.32 0.20 0.10 -0.05 -0.20 -0.10 -0.05 -0.07 0.02 0.03 0.07 -0.02 0.03 0.03 0.08 0.09 -0.03 -0.08 0.09 0.00 0.21 0.01 0.00 -0.21 0.01 0.14 0.09 0.06 -0.14 -0.09 0.06 -0.09 0.31 -0.19 0.13 0.38 0.12 0.09 -0.31 -0.19 -0.13 -0.38 0.12 0.02 -0.07 0.16 -0.02 0.07 0.16 0.09 0.11 0.06 -0.09 -0.11 0.06 0.15 -0.12 -0.11 -0.15 0.12 -0.11 0.05 0.03 -0.05 -0.05 -0.03 -0.05 0.11 -0.13 0.03 -0.11 0.13 0.03 0.01 0.12 0.01 -0.01 -0.12 0.01 0.11 -0.17 0.24 -0.01 -0.30 -0.08 -0.11 0.17 0.24 0.01 0.30 -0.08 0.19 -0.10 -0.37 -0.19 0.10 -0.37 0.04 0.08 0.05 -0.04 -0.08 0.05 -0.12 0.08 0.09 0.12 -0.08 0.09 -0.04 0.00 -0.16 0.04 0.00 -0.16 -0.13 -0.10 -0.10 0.13 0.10 -0.10 0.01 0.01 -0.17 -0.01 -0.01 -0.17 -0.09 -0.16 0.12 -0.19 -0.30 -0.24 0.09 0.16 0.12 0.19 0.30 -0.24 -0.27 0.17 0.19 0.27 -0.17 0.19 -0.01 -0.02 -0.03 -0.01 -0.02 0.03 0.02 -0.02 -0.10 0.02 -0.02 0.10 -0.02 0.00 0.13 -0.02 0.00 -0.13 0.03 0.07 0.12 0.03 0.07 -0.12 -0.14 0.06 0.20 -0.14 0.06 -0.20 -0.01 0.12 -0.03 0.02 0.23 0.23 -0.01 0.12 0.03 0.02 0.23 -0.23 0.00 -0.12 0.50 0.00 -0.12 -0.50 0.02 0.04 0.02 0.02 0.04 -0.02 0.00 0.01 -0.02 0.00 0.01 0.02 0.00 -0.04 -0.05 0.00 -0.04 0.05 -0.03 -0.07 -0.05 -0.03 -0.07 0.05 0.06 -0.02 -0.06 0.06 -0.02 0.06 0.00 -0.10 0.02 -0.06 -0.13 -0.08 0.00 -0.10 -0.02 -0.06 -0.13 0.08 -0.18 0.00 0.64 -0.18 0.00 -0.64 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.02 0.01 -0.06 0.00 -0.02 0.02 0.00 0.02 0.02 0.00 -0.03 0.01 0.00 0.03 0.01 -0.02 0.01 0.04 0.02 -0.01 0.04 0.01 -0.03 0.00 -0.02 -0.01 0.03 -0.01 0.03 0.00 0.02 0.01 0.03 -0.11 -0.06 0.69 0.11 0.06 0.69 0.06 0.09 0.00 0.06 0.09 0.00 -0.04 0.02 0.02 -0.04 0.02 -0.02 -0.11 -0.28 0.09 -0.11 -0.28 -0.09 -0.02 -0.02 0.01 -0.02 -0.02 -0.01 -0.03 -0.16 0.15 -0.03 -0.16 -0.15 0.03 0.00 -0.36 0.02 0.27 0.21 0.03 0.00 0.36 0.02 0.27 -0.21 -0.03 0.07 -0.29 -0.03 0.07 0.29 -0.01 -0.06 0.00 0.01 0.06 0.00 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.10 0.28 -0.08 -0.10 -0.28 -0.08 0.01 0.07 0.06 -0.01 -0.07 0.06 0.09 0.23 -0.10 -0.09 -0.23 -0.10 -0.08 0.06 0.44 -0.09 -0.22 -0.14 0.08 -0.06 0.44 0.09 0.22 -0.14 0.03 -0.07 0.20 -0.03 0.07 0.20 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.15 0.08 0.06 -0.15 0.08 -0.06 0.34 -0.10 0.08 0.34 -0.10 -0.08 -0.06 0.04 0.04 -0.06 0.04 -0.04 0.41 -0.16 0.03 0.41 -0.16 -0.03 -0.16 0.10 0.10 -0.17 0.10 0.09 -0.16 0.10 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               <property>
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                        x3="0.764846"
                        y3="-0.009033"
                        z3="0.528866"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.47947"
                        y3="-0.535049"
                        z3="-0.714278"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.479387"
                        y3="0.535267"
                        z3="-0.714206"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.169317"
                        y3="-0.455465"
                        z3="1.441382"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.169317"
                        y3="0.455158"
                        z3="1.441447"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.180666"
                        y3="-1.587656"
                        z3="-0.859639"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.196755"
                        y3="0.049781"
                        z3="-1.613179"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.180579"
                        y3="1.58791"
                        z3="-0.859301"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.196643"
                        y3="-0.049344"
                        z3="-1.61324"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.24201"
                        y3="0.358141"
                        z3="-0.367711"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.24194"
                        y3="-0.358003"
                        z3="-0.367909"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">150.94759999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H8Cl2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)/rA:16ClClOOCCCCHHHHHHHH/rB:;;;s1;s2s5;s3s5;s4s6;s5;s6;s7;s7;s8;s8;s3;s4;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
