<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-0.7575"
                        y3="-1.7988"
                        z3="-1.1210"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.1176"
                        y3="-2.0339"
                        z3="0.5383"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.4287"
                        y3="-0.1637"
                        z3="0.3682"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.0558"
                        y3="0.9823"
                        z3="-1.5908"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5068"
                        y3="1.2304"
                        z3="0.2725"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4431"
                        y3="0.0957"
                        z3="0.7796"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2595"
                        y3="2.1952"
                        z3="-0.6604"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0055"
                        y3="2.0408"
                        z3="1.4863"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.7326"
                        y3="0.6835"
                        z3="-0.4471"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0142"
                        y3="-0.8745"
                        z3="-0.2655"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6203"
                        y3="-0.7244"
                        z3="-0.1921"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2669"
                        y3="-1.6325"
                        z3="0.8320"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.2845"
                        y3="0.5643"
                        z3="1.3097"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.9069"
                        y3="-0.4915"
                        z3="1.5389"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.1559"
                        y3="2.5972"
                        z3="-0.1753"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.6275"
                        y3="3.0430"
                        z3="-0.9500"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.5713"
                        y3="1.6984"
                        z3="-1.5854"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5025"
                        y3="1.4030"
                        z3="2.2187"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8366"
                        y3="2.5363"
                        z3="2.0007"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7091"
                        y3="2.8133"
                        z3="1.1788"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6058"
                        y3="-0.3429"
                        z3="-1.0150"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3725"
                        y3="-1.2978"
                        z3="-1.0919"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.3120"
                        y3="0.0832"
                        z3="-0.4570"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.1847"
                        y3="-2.0768"
                        z3="0.4371"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.5070"
                        y3="-1.0757"
                        z3="1.7438"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.5810"
                        y3="-2.4356"
                        z3="1.1213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</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/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/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-25467.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=000177814.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000177814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 10 9 11 9 6 7 8 9 10 13 14 15 16 17 18 19 20 21 12 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.7792 1.791 1.3664 1.4312 1.2255 1.5561 1.5387 1.5432 1.534 1.5361 1.0993 1.0995 1.0957 1.0964 1.0953 1.096 1.0958 1.0963 1.0929 1.5138 1.0954 1.0958 1.0935 1.095 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 6 6 6 7 7 8 5 5 5 10 10 13 5 5 5 15 15 16 5 5 5 18 18 19 3 3 4 1 1 1 2 2 6 3 3 3 12 12 22 11 11 11 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 7 8 9 8 9 9 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 5 5 2 6 21 6 21 21 12 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">115.6887 111.1285 108.789 112.2753 107.8489 109.5342 107.0825 117.5517 107.8689 108.7271 108.224 108.2912 105.5396 111.2128 111.2854 111.5229 107.7487 107.9044 106.9635 111.7513 111.1191 111.1713 107.5158 107.1785 107.9024 125.0076 110.6565 124.3307 108.3397 113.1196 107.7762 109.4241 106.8085 111.1387 109.0147 109.7752 109.3574 109.7755 109.6349 109.2695 110.974 110.6066 110.5569 108.8616 108.8536 106.8745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 11 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 13 13 13 14 14 14 3 3 3 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 9 11 11 11 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">4 5 12 22 23 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 4 3 4 3 4 1 2 21 1 2 21 1 2 21 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">0.0068 -179.2001 179.9943 -59.7281 60.1407 63.8046 -58.7981 -172.784 -177.6036 59.7937 -54.1922 -59.266 178.1313 64.1454 54.9454 175.0878 -65.5561 -64.2108 55.9316 175.2877 179.5772 -60.2804 59.0757 56.714 -63.3841 176.4189 177.3482 57.2501 -62.9469 -64.8481 175.0538 54.8568 -56.8288 123.9579 179.2086 -0.0048 62.512 -116.7014 61.8651 -177.2491 -59.5331 -175.7137 -54.828 62.8881 -61.7666 59.1192 176.8352 -179.8165 -58.884 59.2943 59.9061 -179.1614 -60.983 -60.1347 60.7978 178.9761</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">137</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 28258 LenC2= 5458 LenP2D= 17776.</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= 164 RedAO= T EigKep= 2.67D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 12 out of a maximum of 137</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="72">0.00223 0.00234 0.00254 0.00324 0.00460 0.00585 0.00884 0.02183 0.03549 0.04293 0.04621 0.04832 0.05184 0.05380 0.05461 0.05468 0.05549 0.05578 0.05585 0.05647 0.05730 0.05828 0.06359 0.07428 0.08959 0.11043 0.12727 0.13558 0.13989 0.15310 0.15831 0.15960 0.15987 0.16000 0.16003 0.16025 0.16028 0.16082 0.16168 0.16322 0.20691 0.22434 0.22698 0.23549 0.24361 0.25065 0.25705 0.27045 0.27354 0.28233 0.28709 0.29267 0.29405 0.31495 0.32198 0.33839 0.34003 0.34088 0.34096 0.34120 0.34158 0.34182 0.34191 0.34203 0.34233 0.34239 0.34405 0.34605 0.35962 0.39604 0.50918 0.92292</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12760570D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00214509 0.00000371 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000226 0.00000002 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="127">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="127">3.54598 3.55502 2.63545 2.82552 2.36559 2.95886 2.92240 2.95132 2.91726 2.87868 2.09490 2.08500 2.08991 2.08396 2.08559 2.08504 2.08906 2.08749 2.07159 2.88160 2.08814 2.08811 2.08869 2.08549 2.08499 2.02708 1.95931 1.86786 1.94826 1.91893 1.90368 1.86306 2.03414 1.87438 1.91174 1.85022 1.90863 1.87779 1.92342 1.92597 1.95106 1.89332 1.90611 1.86215 1.93809 1.91737 1.93002 1.89963 1.89191 1.88568 2.14650 1.93920 2.19597 1.90184 1.96479 1.83757 1.90753 1.83632 2.00894 1.86406 1.88225 1.89112 1.96548 1.96809 1.88964 1.91514 1.93859 1.93422 1.89003 1.89071 1.89392 -0.08715 3.11060 -3.09314 -0.97645 1.06533 0.80149 -1.26950 2.97929 2.90841 0.83742 -1.19698 -1.34224 2.86995 0.83556 0.92816 3.01877 -1.19502 -1.14902 0.94159 3.01099 3.09684 -1.09574 0.97366 0.95834 -1.14397 3.05936 3.09074 0.98842 -1.09143 -1.12985 3.05102 0.97117 -0.84338 2.35631 -3.01854 0.18114 1.19208 -1.89142 1.14829 -3.01902 -0.95776 -3.05084 -0.93496 1.12630 -1.03109 1.08479 -3.13713 3.13390 -1.06009 1.04660 1.07092 -3.12307 -1.01638 -1.07394 1.01526 3.12195</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="127">-0.00008 0.00009 0.00004 -0.00007 -0.00006 0.00005 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00006 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="127">0.00026 0.00024 0.00008 0.00006 0.00010 0.00010 0.00008 -0.00006 0.00000 0.00002 -0.00001 0.00012 0.00003 0.00005 0.00005 0.00004 0.00002 0.00004 0.00004 0.00005 0.00003 0.00008 0.00002 0.00006 0.00006 0.00014 0.00009 -0.00007 -0.00018 0.00006 -0.00006 0.00018 -0.00007 0.00014 0.00002 0.00008 -0.00001 -0.00017 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00014 0.00000 0.00009 0.00001 0.00003 -0.00011 -0.00004 0.00015 0.00004 -0.00029 -0.00002 0.00000 0.00003 0.00026 -0.00010 0.00016 -0.00014 0.00017 -0.00004 -0.00005 -0.00012 0.00007 0.00007 -0.00004 -0.00001 0.00001 -0.00014 -0.00011 0.00318 0.00341 0.00336 0.00029 0.00013 0.00024 0.00037 0.00021 0.00032 0.00044 0.00028 0.00040 -0.00060 -0.00062 -0.00061 -0.00061 -0.00063 -0.00062 -0.00082 -0.00084 -0.00083 0.00010 0.00007 0.00013 0.00020 0.00017 0.00022 0.00026 0.00023 0.00028 -0.00061 -0.00057 -0.00055 -0.00050 -0.00068 -0.00064 0.00055 0.00041 0.00062 0.00074 0.00060 0.00081 0.00059 0.00045 0.00065 0.00038 0.00031 0.00042 0.00016 0.00008 0.00019 0.00013 0.00005 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="127">-0.00034 0.00007 0.00000 -0.00026 -0.00011 0.00007 -0.00006 -0.00012 -0.00003 -0.00007 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 0.00000 -0.00002 -0.00004 -0.00004 -0.00001 -0.00027 0.00003 -0.00012 0.00003 0.00001 0.00034 -0.00004 -0.00009 -0.00004 0.00020 -0.00001 -0.00002 0.00008 -0.00001 -0.00005 -0.00008 0.00001 0.00004 0.00007 0.00007 0.00005 -0.00003 -0.00011 -0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00006 0.00014 -0.00001 -0.00013 -0.00007 0.00017 0.00015 0.00001 -0.00006 -0.00022 -0.00002 0.00009 -0.00006 0.00001 -0.00001 0.00002 -0.00006 -0.00039 -0.00055 0.00233 0.00244 0.00249 0.00015 -0.00002 0.00007 0.00005 -0.00012 -0.00003 0.00042 0.00025 0.00034 0.00036 0.00030 0.00032 0.00047 0.00041 0.00043 0.00003 -0.00002 -0.00001 -0.00049 -0.00055 -0.00056 -0.00078 -0.00084 -0.00085 -0.00056 -0.00061 -0.00062 -0.00152 -0.00168 -0.00110 -0.00126 -0.00133 -0.00150 0.00076 0.00078 0.00057 0.00077 0.00079 0.00058 0.00085 0.00087 0.00066 0.00042 0.00044 0.00034 0.00017 0.00019 0.00008 0.00042 0.00044 0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="127">-0.00008 0.00032 0.00009 -0.00020 -0.00001 0.00017 0.00002 -0.00018 -0.00003 -0.00005 -0.00005 0.00009 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00008 0.00000 0.00002 0.00002 0.00014 -0.00019 -0.00003 -0.00030 0.00009 -0.00005 0.00051 -0.00011 0.00004 -0.00002 0.00028 -0.00002 -0.00018 0.00003 0.00001 -0.00003 -0.00008 0.00004 0.00004 0.00009 -0.00008 0.00005 0.00006 -0.00010 -0.00002 -0.00011 -0.00008 0.00020 0.00003 -0.00022 0.00012 -0.00001 -0.00009 0.00019 0.00008 0.00030 -0.00013 0.00011 -0.00026 -0.00008 -0.00002 0.00002 0.00008 -0.00004 0.00001 -0.00004 -0.00053 -0.00066 0.00551 0.00585 0.00585 0.00044 0.00011 0.00031 0.00042 0.00009 0.00030 0.00086 0.00053 0.00074 -0.00024 -0.00032 -0.00029 -0.00014 -0.00022 -0.00019 -0.00078 -0.00087 -0.00084 -0.00039 -0.00047 -0.00043 -0.00059 -0.00066 -0.00063 -0.00030 -0.00038 -0.00034 -0.00212 -0.00224 -0.00164 -0.00176 -0.00202 -0.00214 0.00131 0.00119 0.00119 0.00151 0.00139 0.00139 0.00144 0.00132 0.00132 0.00080 0.00075 0.00076 0.00032 0.00027 0.00028 0.00054 0.00049 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="127">3.54590 3.55533 2.63553 2.82532 2.36558 2.95903 2.92242 2.95113 2.91723 2.87863 2.09485 2.08510 2.08991 2.08399 2.08559 2.08504 2.08905 2.08750 2.07160 2.88161 2.08811 2.08818 2.08869 2.08552 2.08501 2.02722 1.95912 1.86783 1.94796 1.91902 1.90363 1.86358 2.03403 1.87443 1.91172 1.85050 1.90861 1.87761 1.92346 1.92597 1.95103 1.89323 1.90615 1.86219 1.93818 1.91729 1.93007 1.89969 1.89181 1.88566 2.14639 1.93912 2.19616 1.90187 1.96457 1.83769 1.90752 1.83622 2.00913 1.86414 1.88255 1.89099 1.96559 1.96783 1.88956 1.91512 1.93860 1.93430 1.88999 1.89072 1.89388 -0.08767 3.10994 -3.08763 -0.97060 1.07118 0.80193 -1.26939 2.97961 2.90883 0.83751 -1.19668 -1.34138 2.87048 0.83629 0.92793 3.01845 -1.19530 -1.14916 0.94137 3.01080 3.09605 -1.09660 0.97282 0.95795 -1.14445 3.05893 3.09015 0.98776 -1.09205 -1.13015 3.05064 0.97083 -0.84550 2.35406 -3.02019 0.17937 1.19006 -1.89356 1.14960 -3.01783 -0.95656 -3.04933 -0.93357 1.12769 -1.02965 1.08611 -3.13582 3.13470 -1.05934 1.04736 1.07124 -3.12280 -1.01610 -1.07340 1.01575 3.12245</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">0.000088 0.000020 0.008402 0.002145</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.903209e-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="25">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">10 10 9 11 9 6 7 8 9 10 13 14 15 16 17 18 19 20 21 12 22 23 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8765 1.8812 1.3946 1.4952 1.2518 1.5658 1.5465 1.5618 1.5437 1.5233 1.1086 1.1033 1.1059 1.1028 1.1036 1.1034 1.1055 1.1047 1.0962 1.5249 1.105 1.105 1.1053 1.1036 1.1033</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 6 6 6 7 7 8 5 5 5 10 10 13 5 5 5 15 15 16 5 5 5 18 18 19 3 3 4 1 1 1 2 2 6 3 3 3 12 12 22 11 11 11 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">11 7 8 9 8 9 9 10 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 4 5 5 2 6 21 6 21 21 12 22 23 22 23 23 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">116.1431 112.2601 107.0206 111.6269 109.9466 109.0727 106.7456 116.5477 107.3943 109.5348 106.0097 109.3565 107.5895 110.2041 110.3499 111.7874 108.479 109.2122 106.6935 111.0444 109.857 110.5821 108.8409 108.3987 108.0415 122.9852 111.108 125.8195 108.9675 112.5744 105.2852 109.2936 105.2133 115.1037 106.8028 107.8448 108.3534 112.6139 112.7634 108.2684 109.7294 111.0729 110.8227 108.2906 108.3297 108.5136</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">11 11 9 9 9 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 5 5 5 13 13 13 14 14 14 3 3 3 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">9 9 11 11 11 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">4 5 12 22 23 10 13 14 10 13 14 10 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 3 4 3 4 3 4 1 2 21 1 2 21 1 2 21 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-4.9931 178.2242 -177.2238 -55.9464 61.0389 45.9223 -72.737 170.7008 166.6396 47.9803 -68.5818 -76.9046 164.4362 47.874 53.1798 172.9629 -68.4694 -65.8339 53.9491 172.5168 177.4358 -62.7811 55.7866 54.909 -65.5449 175.2884 177.0865 56.6325 -62.5341 -64.7356 174.8104 55.6437 -48.3219 135.0064 -172.9498 10.3785 68.3011 -108.3706 65.7922 -172.9773 -54.8753 -174.8001 -53.5695 64.5324 -59.0769 62.1537 -179.7444 179.559 -60.7387 59.9659 61.359 -178.9387 -58.2341 -61.5323 58.17</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-0.7575"
                                 y3="-1.7988"
                                 z3="-1.1210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.1176"
                                 y3="-2.0339"
                                 z3="0.5383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.4287"
                                 y3="-0.1637"
                                 z3="0.3682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.0558"
                                 y3="0.9823"
                                 z3="-1.5908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5068"
                                 y3="1.2304"
                                 z3="0.2725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4431"
                                 y3="0.0957"
                                 z3="0.7796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2595"
                                 y3="2.1952"
                                 z3="-0.6604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.0055"
                                 y3="2.0408"
                                 z3="1.4863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.7326"
                                 y3="0.6835"
                                 z3="-0.4471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0142"
                                 y3="-0.8745"
                                 z3="-0.2655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6203"
                                 y3="-0.7244"
                                 z3="-0.1921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.2669"
                                 y3="-1.6325"
                                 z3="0.8320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.2845"
                                 y3="0.5643"
                                 z3="1.3097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.9069"
                                 y3="-0.4915"
                                 z3="1.5389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.1559"
                                 y3="2.5972"
                                 z3="-0.1753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.6275"
                                 y3="3.0430"
                                 z3="-0.9500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.5713"
                                 y3="1.6984"
                                 z3="-1.5854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5025"
                                 y3="1.4030"
                                 z3="2.2187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.8366"
                                 y3="2.5363"
                                 z3="2.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.7091"
                                 y3="2.8133"
                                 z3="1.1788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6058"
                                 y3="-0.3429"
                                 z3="-1.0150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.3725"
                                 y3="-1.2978"
                                 z3="-1.0919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.3120"
                                 y3="0.0832"
                                 z3="-0.4570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.1847"
                                 y3="-2.0768"
                                 z3="0.4371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.5070"
                                 y3="-1.0757"
                                 z3="1.7438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.5810"
                                 y3="-2.4356"
                                 z3="1.1213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.894585 0.000000 3.109781 4.918885 0.000000 3.353101 5.572055 2.300011 0.000000 3.343762 4.188386 2.387223 2.444414 0.000000 2.769740 2.719811 2.912692 3.556593 1.556069 0.000000 4.051690 4.772285 3.721404 2.774416 1.538733 2.552491 0.000000 4.701707 5.214120 2.857778 3.422766 1.543166 2.519828 2.490919 0.000000 2.972600 4.814490 1.366388 1.225475 1.533961 2.565925 2.509820 2.474892 0.000000 1.779187 1.791032 3.572166 3.824791 2.644296 1.536124 3.185683 3.950019 3.163108 0.000000 3.664249 5.930579 1.431164 2.704967 3.716968 4.257697 4.878137 4.166315 2.368674 4.637511 0.000000 4.476344 6.403844 2.398221 4.194771 4.769701 5.017322 6.112842 4.962846 3.663691 5.446934 1.513776 0.000000 3.718101 2.835446 3.899264 4.443560 2.163259 1.099339 2.755314 2.721228 3.493343 2.150456 5.288971 5.989338 0.000000 2.967562 2.875307 2.633063 3.977348 2.174578 1.099478 3.489929 2.688463 2.830686 2.151432 3.935955 4.384312 1.750722 0.000000 4.709001 4.783428 4.557117 3.863491 2.188195 2.770816 1.095655 2.773935 3.475565 3.475761 5.817680 6.950667 2.520803 3.746805 0.000000 4.846563 5.847268 4.030947 2.736898 2.189656 3.513303 1.096384 2.706815 2.769480 4.211684 5.031493 6.340519 3.741102 4.331902 1.770566 0.000000 3.620545 4.564122 4.035340 2.722955 2.191798 2.859774 1.095287 3.464723 2.762916 2.925425 5.037932 6.351921 3.190053 3.872769 1.771435 1.761375 0.000000 4.795072 5.266987 2.595524 3.872392 2.199130 2.750527 3.467195 1.096021 2.770761 4.206190 3.850047 4.333486 3.049109 2.457166 3.771530 3.742614 4.342705 0.000000 5.342692 5.313031 3.884152 4.346834 2.191077 2.795614 2.715998 1.095835 3.447750 4.260981 5.233612 5.965188 2.542180 3.063621 2.545435 3.001183 3.755259 1.767790 0.000000 5.358308 6.208802 3.168190 3.338180 2.192114 3.489509 2.764071 1.096342 2.679580 4.806478 4.248220 5.140793 3.746569 3.696327 3.176242 2.524094 3.752869 1.764376 1.772410 0.000000 2.355227 2.352480 4.268787 3.936371 2.922111 2.182849 2.894860 4.324360 3.538491 1.092858 5.304227 6.289919 2.516044 3.070952 3.090582 3.922017 2.358485 4.813160 4.529272 5.075719 0.000000 3.169976 5.774131 2.075773 2.679824 4.067401 4.472489 5.057535 4.842339 2.651526 4.483889 1.095369 2.147875 5.560823 4.280852 6.042978 5.278511 4.977380 4.663828 5.879015 4.982381 5.069637 0.000000 4.532510 6.841965 2.070926 2.680359 4.053575 4.913279 5.039894 4.314443 2.648351 5.415004 1.095828 2.146435 5.888421 4.702448 6.024739 4.952083 5.265812 4.098113 5.410071 4.111493 5.959302 1.786874 0.000000 5.189441 7.303127 3.355627 4.822913 5.742372 6.042284 7.006697 5.967682 4.507556 6.353388 2.161533 1.093483 7.041831 5.445322 7.900919 7.161960 7.174551 5.370447 6.995641 6.045080 7.157227 2.495747 2.495320 0.000000 5.188055 6.801228 2.653931 4.622045 4.857305 5.177388 6.260869 4.702822 3.948686 5.878896 2.158091 1.095013 6.034858 4.457105 7.017234 6.427623 6.675952 3.923838 5.655033 4.824084 6.746428 3.062289 2.494914 1.780153 0.000000 4.071733 5.742412 2.656404 4.622095 4.867702 4.766300 6.274409 5.182795 3.950348 5.047387 2.157491 1.095045 5.719090 4.014892 7.031961 6.678309 6.454284 4.501033 6.096977 5.572994 5.987158 2.497262 3.061004 1.780090 1.759065 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8382437 0.5111516 0.4047091</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">0.74383 1.22402 0.97426 1.01105 1.08871 0.90774 1.79276 1.79704 1.79857 0.22774 0.22758 0.22747 0.80025 0.85296 0.87242 0.69961 0.82870 0.84847 0.74383 1.22402 0.97421 1.01142 1.08606 0.91355 1.79519 1.79417 1.79890 0.22789 0.22791 0.22756 0.82764 0.81578 0.87540 0.77402 0.76361 0.85378 1.13230 0.85932 0.94492 0.88764 1.08712 1.16449 1.20737 0.23562 0.33380 0.38771 1.13248 0.85918 0.97434 0.84317 1.22143 1.11772 1.06087 0.39127 0.37628 0.22071 1.17433 0.81391 0.72654 0.51210 0.84961 0.86195 0.87873 0.03089 -0.01637 -0.03838 1.17430 0.81414 0.72471 0.60917 0.91172 0.87748 0.87655 0.16753 0.06141 0.10978 1.17421 0.81426 0.72359 0.70833 0.91053 0.90298 0.91111 0.21011 0.20798 0.17274 1.17423 0.81424 0.72528 0.70937 0.92614 0.91254 0.88149 0.21534 0.20567 0.16969 1.17457 0.81383 0.80090 0.25556 0.85666 0.76232 0.84448 0.10119 0.12953 0.07704 1.17445 0.81390 0.72105 0.90091 0.82101 0.83285 0.91228 0.15533 0.18264 0.20273 1.17432 0.81424 0.74880 0.57605 0.77446 0.92491 0.92315 0.06299 0.12664 0.10743 1.17418 0.81433 0.72680 0.67227 0.92325 0.91261 0.90218 0.20320 0.18681 0.17176 0.51158 0.25416 0.50949 0.22407 0.51445 0.27495 0.51173 0.25059 0.51454 0.25391 0.51246 0.24409 0.51395 0.26571 0.51324 0.25881 0.51212 0.14517 0.51693 0.25612 0.51813 0.25865 0.51195 0.27199 0.51298 0.26208 0.51231 0.25441</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5890 1.3314 2.0089</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4809</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4116 -88.2897 -91.3048</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2537 2.5452 3.2403</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.5904 -1.2876 -4.3028 -8.2537 2.5452 3.2403</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">103.7866 79.8168 12.5617 36.0949 26.5721 -2.2135 17.7141 18.8724 5.2075 3.4621</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2027.1228 -1338.5881 -546.0289 -166.8600 5.6206 -126.3247 -23.5373 11.2251 -11.5374 -571.5000 -434.1475 -317.7222 2.2247 -7.7720 -47.5299</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="-1.015274"
                                 y3="-1.69556"
                                 z3="-1.394688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.216736"
                                 y3="-2.002691"
                                 z3="0.706287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.484276"
                                 y3="-0.144859"
                                 z3="0.393824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.249706"
                                 y3="1.157708"
                                 z3="-1.519604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.497665"
                                 y3="1.244948"
                                 z3="0.255554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.336505"
                                 y3="0.048099"
                                 z3="0.817257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.300529"
                                 y3="2.101695"
                                 z3="-0.750905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.071965"
                                 y3="2.118464"
                                 z3="1.478203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.803401"
                                 y3="0.76057"
                                 z3="-0.419544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.124904"
                                 y3="-0.76729"
                                 z3="-0.199655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.74427"
                                 y3="-0.719003"
                                 z3="-0.170448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.268694"
                                 y3="-1.721181"
                                 z3="0.85223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.085083"
                                 y3="0.468373"
                                 z3="1.518638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.679255"
                                 y3="-0.624239"
                                 z3="1.39461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.259253"
                                 y3="2.420817"
                                 z3="-0.301352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.728425"
                                 y3="3.002225"
                                 z3="-1.029962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.503124"
                                 y3="1.552288"
                                 z3="-1.686393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.457873"
                                 y3="1.512443"
                                 z3="2.232792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.965791"
                                 y3="2.570027"
                                 z3="1.94645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.596323"
                                 y3="2.937157"
                                 z3="1.156659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.808661"
                                 y3="-0.187828"
                                 z3="-0.830877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.497651"
                                 y3="-1.190038"
                                 z3="-1.139117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.450702"
                                 y3="0.109672"
                                 z3="-0.358139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.200555"
                                 y3="-2.183053"
                                 z3="0.478108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.488786"
                                 y3="-1.227779"
                                 z3="1.814539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.531333"
                                 y3="-2.522462"
                                 z3="1.029934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.058571 0.000000 3.442557 5.064454 0.000000 3.645117 5.906930 2.326567 0.000000 3.411422 4.259538 2.424618 2.492409 0.000000 2.834825 2.784479 2.858904 3.657955 1.565762 0.000000 3.861991 4.758281 3.756667 2.825899 1.546469 2.584121 0.000000 4.867249 5.241122 2.953031 3.414192 1.561769 2.514423 2.545304 0.000000 3.207968 5.006456 1.394618 1.251815 1.543745 2.572253 2.516930 2.492304 0.000000 1.876450 1.881234 3.710232 4.103155 2.627589 1.523333 3.035548 3.918845 3.310238 0.000000 4.072664 6.160366 1.495202 2.752451 3.814279 4.268106 4.965246 4.324401 2.453193 4.869501 0.000000 4.837528 6.493178 2.424681 4.241452 4.831088 4.933501 6.169459 5.127838 3.722119 5.577389 1.524878 0.000000 3.783459 2.836673 3.792306 4.563651 2.172175 1.108573 2.904150 2.603282 3.490740 2.116833 5.252192 5.822472 0.000000 3.006795 2.968624 2.431511 3.922865 2.196425 1.103337 3.524192 2.810375 2.721602 2.156860 3.765489 4.133251 1.784807 0.000000 4.437052 4.636759 4.591294 3.923312 2.189978 2.780745 1.105934 2.835923 3.485719 3.192557 5.908540 7.003221 2.674833 3.826885 0.000000 4.720645 5.852814 4.102115 2.748634 2.189480 3.536783 1.102783 2.739135 2.782825 4.104730 5.161967 6.467625 3.841391 4.362591 1.792301 0.000000 3.297212 4.615112 4.016488 2.785962 2.208294 2.925510 1.103644 3.519011 2.748051 2.824437 5.049476 6.319055 3.433041 3.861167 1.801226 1.770135 0.000000 5.061626 5.309345 2.679917 3.851404 2.212257 2.714376 3.513068 1.103357 2.778415 4.217194 3.997815 4.501443 2.840198 2.561449 3.824893 3.777872 4.382592 0.000000 5.418568 5.245427 3.972918 4.349322 2.198660 2.787943 2.758099 1.105482 3.464405 4.133642 5.391060 6.127206 2.419253 3.254222 2.597676 3.016980 3.810783 1.796467 0.000000 5.528895 6.256544 3.296847 3.279593 2.207345 3.492516 2.816885 1.104652 2.695334 4.792451 4.443241 5.379067 3.662766 3.790416 3.247571 2.557440 3.795851 1.790821 1.788506 0.000000 2.409849 2.413115 4.464420 4.330722 2.928119 2.222442 2.742768 4.259147 3.757079 1.096239 5.617237 6.489858 2.544481 3.110887 2.717955 3.813588 2.337593 4.790328 4.326139 5.030879 0.000000 3.558301 6.059715 2.114057 2.685898 4.104410 4.478965 5.041070 4.939582 2.682003 4.735960 1.104995 2.200473 5.551165 4.102759 6.030611 5.290987 4.881195 4.778480 5.971117 5.091107 5.408916 0.000000 4.927295 7.074590 2.120629 2.700327 4.153923 4.929777 5.166878 4.451582 2.726838 5.646376 1.104978 2.202304 5.856268 4.546130 6.160212 5.126725 5.327833 4.199728 5.556068 4.293806 6.284235 1.790944 0.000000 5.563262 7.422991 3.396985 4.884573 5.820137 5.979305 7.080358 6.144726 4.583814 6.517298 2.164448 1.105286 6.900870 5.204077 7.970715 7.311376 7.153307 5.544662 7.172093 6.298211 7.404287 2.549780 2.553072 0.000000 5.550181 6.840522 2.684996 4.671246 4.943339 5.089781 6.372161 4.897898 4.019447 5.981851 2.180214 1.103596 5.833738 4.232394 7.129460 6.615813 6.701079 4.107333 5.855253 5.113300 6.909237 3.115743 2.551618 1.790310 0.000000 4.375041 5.780589 2.674689 4.656863 4.895700 4.648999 6.263975 5.340066 3.983094 5.125726 2.176861 1.103328 5.522248 3.747548 7.011280 6.737311 6.344988 4.693246 6.245264 5.793769 6.117897 2.545834 3.114501 1.790534 1.791235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8079458 0.4681093 0.3881023</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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 28258 LenC2= 5431 LenP2D= 17605.</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= 164 RedAO= T EigKep= 2.82D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 162 162 162 162 162 MxSgAt= 26 MxSgA2= 26.</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">-1382.74828704353</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.75819870964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009911666106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.93697706662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178778356985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.32301764788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.613959418747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.98300968356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.659992035679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04534721420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062337530650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04694970721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001602493010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04700986911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060161892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04702007631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010207198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720122691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181150600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720142488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000197974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720148574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720168120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000195458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720173127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720173174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720173181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.04720173179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1383.04720173</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.378936268060e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.246757695548e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.495018926075e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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">2.31736846e-01 5.23805527e-01 7.90344643e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025090776 -0.019067518 -0.021680218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025518871 -0.019794715 0.017571896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007343015 0.001893248 0.019265599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017096123 0.008384616 -0.034572762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005891573 0.006203883 -0.000159931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007911272 -0.005054428 0.002939385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000595583 -0.002258271 -0.005323395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380755 -0.002659969 0.008090450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028190779 0.003665651 0.021274261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004641929 0.038285115 0.006432373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025846792 -0.013853662 -0.006700238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005288451 -0.000568785 0.008118698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005799663 0.002506996 -0.000464470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003198289 -0.003763789 0.001651708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004663971 0.001117666 0.005089556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003420634 0.002410176 -0.001472443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000881070 -0.001686844 -0.006049210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002492290 -0.004084481 0.002772677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005881917 0.003089894 0.001427848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002598316 0.004366872 -0.002850643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001374952 0.000423662 -0.003936201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002268124 -0.000063643 -0.007904625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002554146 0.005311659 -0.005868544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005295544 -0.002180265 -0.003083233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003394730 0.003227199 0.004920919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939770 -0.005850265 0.000510544</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.038285115</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011003909</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">-1383.06187472986</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06188516220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010432343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06188508532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000076878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06188518952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06188519203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06188519452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06188519457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06188519459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1383.06188519</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">1.378176777512e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.197159466149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470788288945e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.378176777512D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1564.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T12:01:00.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.076813 0.065055 -0.240289 -0.197453 0.206697 -0.326777 -0.735853 -0.733983 0.183930 -0.717162 -0.232982 -0.687403 0.234257 0.266438 0.210602 0.237677 0.231549 0.243446 0.220333 0.227950 0.342710 0.226950 0.223218 0.216058 0.224940 0.233280</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.015637 0.009265 -0.280142 -0.224646 0.206431 -0.334252 -0.738517 -0.717591 0.217898 -0.616145 -0.222500 -0.675503 0.230510 0.282953 0.206543 0.240078 0.238117 0.241025 0.217950 0.229149 0.340825 0.232662 0.226692 0.213191 0.226335 0.234038</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">2.86158655e-01 5.51636428e-01 8.51847118e-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">0.7273 1.4021 2.1652</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6801</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.7579 -88.8057 -91.1858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3366 2.7666 3.3748</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.4919 -1.5559 -3.9360 -10.3366 2.7666 3.3748</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">116.1565 71.4620 13.1916 39.2709 24.1465 -0.4770 22.1918 16.2674 7.0444 4.8249</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2158.7561 -1320.4546 -606.5384 -197.1382 15.6404 -145.9475 -13.3895 10.9860 -1.6019 -598.4393 -472.1887 -327.1563 5.0205 -3.5366 -56.8711</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">-1383.0618852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.146E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.162E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.0830948,-1.1567843,-2.9263105,-7.6849965,2.0568747,2.5090551</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H14Cl2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2861587 0.5516364 0.8518471</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="-1.01527409"
                        y3="-1.69556008"
                        z3="-1.39468758">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000018670 0.000046756 0.000049264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000051624 -0.000067688 0.000014068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000108965 -0.000022914 0.000000077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008436 -0.000027046 0.000056062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000087538 0.000091575 0.000031525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000094634 -0.000073314 -0.000003305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018035 -0.000026647 0.000005211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000056628 -0.000044593 -0.000024097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000054042 0.000045406 -0.000094133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000134477 0.000055294 -0.000127414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000095048 0.000020078 0.000031377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011570 0.000003673 -0.000019472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024901 -0.000024431 -0.000004383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008854 -0.000010857 0.000001727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000004 0.000002994 -0.000003688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006337 0.000015720 0.000015294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006580 0.000000583 0.000005615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007219 -0.000000838 0.000010889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000010382 -0.000014630 -0.000000706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005062 -0.000004828 0.000025008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007453 -0.000015132 -0.000005909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020530 0.000022531 0.000000961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019164 0.000011774 0.000021272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005146 0.000015547 0.000007552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004520 0.000001001 0.000008061</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010360 -0.000000015 -0.000000856</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.21673644"
                        y3="-2.00269075"
                        z3="0.70628683"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.48427631"
                        y3="-0.14485879"
                        z3="0.39382419"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.24970585"
                        y3="1.15770827"
                        z3="-1.51960415"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49766512"
                        y3="1.24494778"
                        z3="0.25555354"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.33650484"
                        y3="0.048099"
                        z3="0.8172566"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30052908"
                        y3="2.10169518"
                        z3="-0.75090493"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07196476"
                        y3="2.1184638"
                        z3="1.4782025"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.80340063"
                        y3="0.76056997"
                        z3="-0.41954364"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.12490403"
                        y3="-0.76729039"
                        z3="-0.19965507"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.74426951"
                        y3="-0.71900323"
                        z3="-0.17044833"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.26869434"
                        y3="-1.72118119"
                        z3="0.85222971"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.085083"
                        y3="0.46837343"
                        z3="1.5186376"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.67925481"
                        y3="-0.62423888"
                        z3="1.3946099"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.25925331"
                        y3="2.42081719"
                        z3="-0.3013516"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.72842453"
                        y3="3.00222462"
                        z3="-1.02996195"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.50312424"
                        y3="1.55228821"
                        z3="-1.68639313"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45787349"
                        y3="1.51244279"
                        z3="2.2327925"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.96579065"
                        y3="2.57002677"
                        z3="1.94645032"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.5963229"
                        y3="2.93715655"
                        z3="1.15665909"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.80866064"
                        y3="-0.18782842"
                        z3="-0.83087703"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.49765069"
                        y3="-1.19003827"
                        z3="-1.13911718"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.45070246"
                        y3="0.10967162"
                        z3="-0.35813914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20055454"
                        y3="-2.18305349"
                        z3="0.47810812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.48878566"
                        y3="-1.22777941"
                        z3="1.81453882"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.53133315"
                        y3="-2.52246231"
                        z3="1.02993404"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000177814</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H14Cl2O2)]</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="-1.01527"
                        y3="-1.69556"
                        z3="-1.39469"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.21674"
                        y3="-2.00269"
                        z3="0.70629"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.48428"
                        y3="-0.14486"
                        z3="0.39382"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.24971"
                        y3="1.15771"
                        z3="-1.5196"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49767"
                        y3="1.24495"
                        z3="0.25555"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.33651"
                        y3="0.0481"
                        z3="0.81726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.30053"
                        y3="2.10169"
                        z3="-0.75091"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.07197"
                        y3="2.11846"
                        z3="1.4782"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.8034"
                        y3="0.76057"
                        z3="-0.41954"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1249"
                        y3="-0.76729"
                        z3="-0.19966"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.74427"
                        y3="-0.7190"
                        z3="-0.17045"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.26869"
                        y3="-1.72118"
                        z3="0.85223"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.08508"
                        y3="0.46837"
                        z3="1.51864"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.67926"
                        y3="-0.62424"
                        z3="1.39461"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.25925"
                        y3="2.42082"
                        z3="-0.30135"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.72843"
                        y3="3.00223"
                        z3="-1.02996"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.50312"
                        y3="1.55229"
                        z3="-1.68639"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.45787"
                        y3="1.51244"
                        z3="2.23279"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.96579"
                        y3="2.57003"
                        z3="1.94645"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.59632"
                        y3="2.93716"
                        z3="1.15666"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.80866"
                        y3="-0.18783"
                        z3="-0.83088"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.49765"
                        y3="-1.19004"
                        z3="-1.13912"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.4507"
                        y3="0.10967"
                        z3="-0.35814"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.20056"
                        y3="-2.18305"
                        z3="0.47811"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.48879"
                        y3="-1.22778"
                        z3="1.81454"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.53133"
                        y3="-2.52246"
                        z3="1.02993"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 8 H 14 Cl 2 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</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/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/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-32022.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=000177814-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000177814</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">35 35 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000331 0.000096 0.060172 0.019680</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.492996e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">965.1324956197</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-1.015274"
                                 y3="-1.69556"
                                 z3="-1.394688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-3.216736"
                                 y3="-2.002691"
                                 z3="0.706287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.484276"
                                 y3="-0.144859"
                                 z3="0.393824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.249706"
                                 y3="1.157708"
                                 z3="-1.519604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.497665"
                                 y3="1.244948"
                                 z3="0.255554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.336505"
                                 y3="0.048099"
                                 z3="0.817257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.300529"
                                 y3="2.101695"
                                 z3="-0.750905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.071965"
                                 y3="2.118464"
                                 z3="1.478203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.803401"
                                 y3="0.76057"
                                 z3="-0.419544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.124904"
                                 y3="-0.76729"
                                 z3="-0.199655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.74427"
                                 y3="-0.719003"
                                 z3="-0.170448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.268694"
                                 y3="-1.721181"
                                 z3="0.85223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.085083"
                                 y3="0.468373"
                                 z3="1.518638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.679255"
                                 y3="-0.624239"
                                 z3="1.39461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.259253"
                                 y3="2.420817"
                                 z3="-0.301352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.728425"
                                 y3="3.002225"
                                 z3="-1.029962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.503124"
                                 y3="1.552288"
                                 z3="-1.686393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.457873"
                                 y3="1.512443"
                                 z3="2.232792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.965791"
                                 y3="2.570027"
                                 z3="1.94645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.596323"
                                 y3="2.937157"
                                 z3="1.156659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.808661"
                                 y3="-0.187828"
                                 z3="-0.830877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.497651"
                                 y3="-1.190038"
                                 z3="-1.139117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.450702"
                                 y3="0.109672"
                                 z3="-0.358139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.200555"
                                 y3="-2.183053"
                                 z3="0.478108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.488786"
                                 y3="-1.227779"
                                 z3="1.814539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.531333"
                                 y3="-2.522462"
                                 z3="1.029934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 3.058572 0.000000 3.442557 5.064453 0.000000 3.645117 5.906930 2.326566 0.000000 3.411423 4.259538 2.424618 2.492409 0.000000 2.834826 2.784479 2.858904 3.657956 1.565762 0.000000 3.861991 4.758281 3.756667 2.825900 1.546469 2.584121 0.000000 4.867249 5.241122 2.953031 3.414193 1.561769 2.514423 2.545304 0.000000 3.207968 5.006457 1.394618 1.251814 1.543746 2.572254 2.516930 2.492305 0.000000 1.876451 1.881235 3.710232 4.103154 2.627589 1.523333 3.035547 3.918844 3.310238 0.000000 4.072665 6.160366 1.495202 2.752451 3.814279 4.268106 4.965246 4.324402 2.453193 4.869501 0.000000 4.837528 6.493177 2.424680 4.241452 4.831087 4.933501 6.169459 5.127838 3.722119 5.577389 1.524878 0.000000 3.783459 2.836672 3.792306 4.563651 2.172175 1.108573 2.904151 2.603282 3.490740 2.116832 5.252192 5.822472 0.000000 3.006796 2.968624 2.431511 3.922865 2.196425 1.103337 3.524192 2.810375 2.721602 2.156860 3.765489 4.133250 1.784807 0.000000 4.437052 4.636759 4.591293 3.923312 2.189978 2.780745 1.105933 2.835924 3.485719 3.192557 5.908540 7.003220 2.674834 3.826885 0.000000 4.720645 5.852814 4.102115 2.748635 2.189480 3.536784 1.102783 2.739136 2.782826 4.104730 5.161968 6.467625 3.841392 4.362592 1.792301 0.000000 3.297212 4.615112 4.016487 2.785962 2.208294 2.925510 1.103644 3.519011 2.748050 2.824437 5.049476 6.319055 3.433041 3.861167 1.801225 1.770135 0.000000 5.061626 5.309344 2.679917 3.851404 2.212256 2.714376 3.513068 1.103356 2.778415 4.217193 3.997815 4.501443 2.840198 2.561449 3.824893 3.777872 4.382591 0.000000 5.418568 5.245427 3.972919 4.349322 2.198660 2.787943 2.758099 1.105481 3.464405 4.133642 5.391060 6.127205 2.419253 3.254223 2.597676 3.016980 3.810783 1.796467 0.000000 5.528895 6.256545 3.296847 3.279593 2.207345 3.492517 2.816886 1.104653 2.695335 4.792452 4.443242 5.379067 3.662767 3.790417 3.247571 2.557441 3.795851 1.790821 1.788506 0.000000 2.409850 2.413115 4.464420 4.330722 2.928119 2.222442 2.742767 4.259148 3.757079 1.096240 5.617237 6.489859 2.544481 3.110887 2.717954 3.813588 2.337592 4.790327 4.326139 5.030879 0.000000 3.558302 6.059714 2.114057 2.685898 4.104410 4.478966 5.041070 4.939583 2.682003 4.735960 1.104995 2.200473 5.551166 4.102759 6.030610 5.290988 4.881195 4.778480 5.971117 5.091107 5.408917 0.000000 4.927295 7.074589 2.120629 2.700327 4.153923 4.929777 5.166877 4.451582 2.726837 5.646376 1.104978 2.202304 5.856268 4.546130 6.160211 5.126725 5.327832 4.199728 5.556068 4.293805 6.284235 1.790944 0.000000 5.563262 7.422991 3.396985 4.884572 5.820137 5.979306 7.080358 6.144727 4.583814 6.517298 2.164448 1.105286 6.900870 5.204078 7.970715 7.311377 7.153306 5.544662 7.172094 6.298212 7.404288 2.549780 2.553072 0.000000 5.550181 6.840522 2.684997 4.671246 4.943339 5.089781 6.372161 4.897899 4.019447 5.981851 2.180213 1.103596 5.833738 4.232395 7.129460 6.615814 6.701079 4.107333 5.855253 5.113300 6.909237 3.115743 2.551618 1.790310 0.000000 4.375041 5.780589 2.674689 4.656862 4.895699 4.648998 6.263975 5.340066 3.983094 5.125725 2.176861 1.103327 5.522248 3.747548 7.011280 6.737311 6.344987 4.693246 6.245264 5.793769 6.117897 2.545834 3.114501 1.790534 1.791236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H14Cl2O2</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="1.024939"
                                 y3="-1.25878"
                                 z3="1.329692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.255168"
                                 y3="-0.925581"
                                 z3="-0.736686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.764686"
                                 y3="-0.317281"
                                 z3="-0.45434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.884825"
                                 y3="0.929596"
                                 z3="1.506215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.196557"
                                 y3="1.518343"
                                 z3="-0.230226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.921714"
                                 y3="0.591694"
                                 z3="-0.815379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.354879"
                                 y3="2.510359"
                                 z3="0.820197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.814872"
                                 y3="2.302776"
                                 z3="-1.43084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.341499"
                                 y3="0.698546"
                                 z3="0.40238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.878692"
                                 y3="-0.03794"
                                 z3="0.188761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.846171"
                                 y3="-1.209464"
                                 z3="0.065304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.091423"
                                 y3="-2.271834"
                                 z3="-1.000751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.54825"
                                 y3="1.212112"
                                 z3="-1.487293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.460394"
                                 y3="-0.2016"
                                 z3="-1.427931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.207539"
                                 y3="3.076073"
                                 z3="0.400642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.427845"
                                 y3="3.227774"
                                 z3="1.11817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.678945"
                                 y3="1.994403"
                                 z3="1.740415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.16763"
                                 y3="1.61221"
                                 z3="-2.215744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.058069"
                                 y3="2.981066"
                                 z3="-1.865882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.670608"
                                 y3="2.915337"
                                 z3="-1.095069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.388407"
                                 y3="0.670117"
                                 z3="0.852528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.499513"
                                 y3="-1.639826"
                                 z3="1.02219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.739914"
                                 y3="-0.591763"
                                 z3="0.26691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.881457"
                                 y3="-2.966081"
                                 z3="-0.660859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.418086"
                                 y3="-1.813431"
                                 z3="-1.950004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.174724"
                                 y3="-2.855664"
                                 z3="-1.190844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 14 Cl 2 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">198.9903999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8079457 0.4681093 0.3881023</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= 5886 NPrTT= 28258 LenC2= 5431 LenP2D= 17605.</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= 164 RedAO= T EigKep= 2.82D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26.</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">-1382.77598237383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.18096586369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.595016510146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.80749827268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.626532408988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.99693008896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189431816289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1382.99831253866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001382449692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.05795006571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059637527054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06156461506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003614549352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06189452078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000329905717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06191120554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016684762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06191234756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001142023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190513278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007214789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190549072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000357948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190535844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190551411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190552075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190552094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190552093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1383.06190552094</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">-1383.06190552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.378176664393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.197159443680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.470788378146e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   939524096 MDV=   847885352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885352 LenY=   847858015</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523668 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=93790944.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.47D-15 1.23D-09 XBig12= 1.15D+02 3.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.47D-15 1.23D-09 XBig12= 2.26D+01 1.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.47D-15 1.23D-09 XBig12= 1.09D-01 3.88D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.47D-15 1.23D-09 XBig12= 7.98D-05 8.99D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 7.47D-15 1.23D-09 XBig12= 9.53D-09 1.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.47D-15 1.23D-09 XBig12= 6.75D-13 6.90D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.47D-15 1.23D-09 XBig12= 2.80D-16 1.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 357 with 81 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 110.60 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">119.522 2.955 111.330 -10.150 0.305 100.963</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">181.991 1.755 170.866 -35.893 3.514 188.595</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">PT1078.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T12:08:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-100.70616 -100.70497 -18.80468 -18.75979 -10.02702 -10.02191 -9.95723 -9.94784 -9.92830 -9.90305 -9.89713 -9.89595 -9.18497 -9.18377 -7.01082 -7.00973 -6.99730 -6.99663 -6.99597 -6.99546 -1.00709 -0.92936 -0.82166 -0.76253 -0.74507 -0.70293 -0.66793 -0.63365 -0.60199 -0.56803 -0.54286 -0.49596 -0.46487 -0.44054 -0.42704 -0.42167 -0.41769 -0.39723 -0.38439 -0.37132 -0.36842 -0.35996 -0.34980 -0.34695 -0.34111 -0.32877 -0.32091 -0.31222 -0.31142 -0.29648 -0.28234 -0.27437 -0.26410 -0.26165 -0.25439 -0.22521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.05876 -0.04790 -0.02817 0.04858 0.07807 0.08473 0.09053 0.10318 0.10490 0.11472 0.12685 0.13346 0.14513 0.14942 0.16006 0.16222 0.17135 0.17293 0.17897 0.18657 0.18822 0.19535 0.20581 0.21714 0.23205 0.24270 0.25699 0.26688 0.26936 0.28247 0.28550 0.29816 0.30935 0.31457 0.33283 0.34217 0.35935 0.36450 0.37991 0.39801 0.40996 0.41986 0.42728 0.45293 0.46257 0.49071 0.49868 0.52376 0.54461 0.56603 0.60472 0.62704 0.64193 0.68292 0.71259 0.72651 0.74467 0.76233 0.78665 0.80386 0.84371 0.85893 0.86277 0.87992 0.91373 0.92472 0.94034 0.96246 0.97145 0.98638 1.01838 1.05225 1.06287 1.06556 1.07574 1.09037 1.10691 1.11276 1.15077 1.16160 1.19963 1.24296 1.26463 1.31654 1.34118 1.37126 1.69057 1.76730 5.87728 5.89095 5.90036 5.90425 5.92310 5.95068 8.63966 8.73140 22.40326 22.46989 22.49253 22.58731 22.61574 22.62151 22.63386 22.67546 41.52024 41.56147 217.51756 217.61168</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Cl Cl O O C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.015637 0.009283 -0.280143 -0.224666 0.206357 -0.334301 -0.738630 -0.717680 0.218140 -0.616342 -0.222640 -0.675513 0.230537 0.282940 0.206587 0.240093 0.238209 0.241019 0.217963 0.229160 0.340935 0.232700 0.226758 0.213204 0.226348 0.234044</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">Cl Cl O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">0.015637 0.009283 -0.280143 -0.224666 0.206357 0.179176 -0.053741 -0.029539 0.218140 -0.275407 0.236818 -0.001917</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">-4.06491252e-01 4.94093558e-01 -8.38372316e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.19521599e+02 2.95494771e+00 1.11330018e+02 -1.01498064e+01 3.04792102e-01 1.00962692e+02</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">-0.0035 -0.0028 -0.0026 3.0786 10.9561 13.2189 27.0256 33.4084 61.0385</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">26.8903 33.2377 60.9467 80.2955 119.5841 130.8423 153.2353 197.1270 216.3145 233.0780 243.2067 261.9521 274.1247 299.9896 302.8650 309.7270 362.7829 393.3795 445.6122 487.1395 570.2772 607.1098 689.1329 723.6276 786.4674 799.9406 820.9469 882.4379 902.6042 941.4376 976.0178 1003.4921 1025.4421 1076.1323 1103.5009 1113.8913 1136.2336 1151.5138 1166.5441 1200.7023 1222.7251 1252.2637 1261.3586 1310.6663 1338.0415 1357.4625 1378.1185 1398.9030 1401.8789 1442.0170 1459.6394 1463.9750 1472.6534 1473.2507 1475.6620 1486.0350 1493.6496 1629.4681 2983.7807 2989.8484 2995.5503 2997.0371 3011.2324 3070.1504 3081.0732 3082.6575 3088.2088 3092.2759 3096.6153 3100.0151 3107.4462 3137.2069</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.0987 11.0886 2.9998 7.9431 4.6776 2.7121 3.3373 3.6519 3.7628 1.1759 1.5317 1.1161 2.6490 3.2100 3.8550 4.2639 3.0574 2.7309 3.2560 3.2772 4.0378 4.7749 7.9280 5.8308 5.1634 1.1095 3.2226 2.7025 2.0125 1.4985 1.7423 1.3502 2.3551 2.8943 3.8270 2.2095 1.4734 2.4487 1.5283 1.2310 2.5242 1.1314 1.7762 1.3751 1.3535 1.3581 1.1952 1.2142 1.2659 1.0824 1.0502 1.0403 1.0539 1.0582 1.0521 1.0671 1.0643 10.6662 1.0348 1.0378 1.0360 1.0633 1.0581 1.1065 1.0997 1.0973 1.0992 1.0985 1.1003 1.0992 1.1028 1.0897</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0013 0.0072 0.0066 0.0302 0.0394 0.0274 0.0462 0.0836 0.1037 0.0376 0.0534 0.0451 0.1173 0.1702 0.2083 0.2410 0.2371 0.2490 0.3809 0.4582 0.7737 1.0369 2.2183 1.7989 1.8817 0.4183 1.2797 1.2399 0.9660 0.7825 0.9779 0.8011 1.4591 1.9748 2.7457 1.6152 1.1207 1.9130 1.2254 1.0456 2.2235 1.0453 1.6650 1.3918 1.4277 1.4745 1.3374 1.4000 1.4658 1.3261 1.3183 1.3136 1.3466 1.3533 1.3498 1.3883 1.3990 16.6860 5.4278 5.4661 5.4775 5.6272 5.6527 6.1451 6.1505 6.1434 6.1767 6.1889 6.2165 6.2236 6.2744 6.3188</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.7346 0.1837 1.1333 1.2156 0.7951 1.3891 2.6858 0.4299 3.6431 0.2364 0.8283 0.5854 5.3408 1.9541 3.1331 2.7073 12.3205 5.1915 4.7923 3.4491 35.2350 27.2749 61.5370 27.9924 11.3679 3.4613 7.8589 7.9290 16.7335 4.9207 9.2416 2.7171 49.0097 31.0948 267.8838 27.4798 5.0626 25.5199 52.1221 6.9420 26.4357 0.1502 5.3591 19.7444 16.7803 1.2686 13.4330 43.1005 7.0602 5.8776 6.4792 12.5297 2.5653 2.8530 17.2034 10.3952 25.6361 171.4655 20.7780 19.0941 20.0111 15.2022 18.1574 5.8815 12.6138 1.7478 31.6235 29.8446 12.6168 31.7606 43.6109 6.3457</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">17 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.38" size="3">0.000009025 -0.000073842 0.000106660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000012670 0.000061236 0.000028009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000051817 -0.000052932 -0.000026826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000026596 -0.000057271 0.000135235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000033011 0.000237031 -0.000187108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000022060 0.000072134 -0.000008247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000012138 -0.000008145 -0.000018967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000017383 0.000075589 -0.000024538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000160379 -0.000149924 0.000006090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000109566 -0.000002636 0.000012635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000049074 0.000004826 -0.000022485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000024854 -0.000002144 0.000029840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000010293 0.000008949 -0.000001171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000011935 -0.000012422 -0.000016845</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-3.216736"
                        y3="-2.002691"
                        z3="0.706287"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.484276"
                        y3="-0.144859"
                        z3="0.393824"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.249706"
                        y3="1.157708"
                        z3="-1.519604"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.497665"
                        y3="1.244948"
                        z3="0.255554"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.336505"
                        y3="0.048099"
                        z3="0.817257"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.300529"
                        y3="2.101695"
                        z3="-0.750905"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.071965"
                        y3="2.118464"
                        z3="1.478203"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.803401"
                        y3="0.76057"
                        z3="-0.419544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.124904"
                        y3="-0.76729"
                        z3="-0.199655"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.74427"
                        y3="-0.719003"
                        z3="-0.170448"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.268694"
                        y3="-1.721181"
                        z3="0.85223"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.085083"
                        y3="0.468373"
                        z3="1.518638"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.679255"
                        y3="-0.624239"
                        z3="1.39461"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.259253"
                        y3="2.420817"
                        z3="-0.301352"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.728425"
                        y3="3.002225"
                        z3="-1.029962"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.503124"
                        y3="1.552288"
                        z3="-1.686393"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.457873"
                        y3="1.512443"
                        z3="2.232792"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.965791"
                        y3="2.570027"
                        z3="1.94645"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.596323"
                        y3="2.937157"
                        z3="1.156659"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.808661"
                        y3="-0.187828"
                        z3="-0.830877"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.497651"
                        y3="-1.190038"
                        z3="-1.139117"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.450702"
                        y3="0.109672"
                        z3="-0.358139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.200555"
                        y3="-2.183053"
                        z3="0.478108"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.488786"
                        y3="-1.227779"
                        z3="1.814539"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.531333"
                        y3="-2.522462"
                        z3="1.029934"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">198.9903999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H14Cl2O2/c1-4-12-7(11)8(2,3)5-6(9)10/h6H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,7,8,11,6,10,9,5,1,2,4,3/E:(2,3)(9,10)/CRV:7.3,11.1/rA:26ClClOO1CCCCC3CCCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s3s4s5;s1s2s6;s3;s11;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
