<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088386</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.7571"
                        y3="0.3552"
                        z3="-0.2173"/>
                  <atom elementType="O" id="a2" x3="1.9765" y3="0.0824" z3="0.3422"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5612"
                        y3="1.5446"
                        z3="0.5759"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.9870"
                        y3="0.1051"
                        z3="-0.7955"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.0838"
                        y3="1.4993"
                        z3="-0.0341"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.4953"
                        y3="1.1501"
                        z3="-0.4653"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.0624"
                        y3="0.5208"
                        z3="0.1303"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.8078"
                        y3="-0.7457"
                        z3="-0.1127"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.2460"
                        y3="-0.3447"
                        z3="0.0680"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.1001"
                        y3="-1.9461"
                        z3="-0.6627"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.6166"
                        y3="-1.4655"
                        z3="0.9913"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.1166"
                        y3="-0.7554"
                        z3="0.1799"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2951"
                        y3="2.3339"
                        z3="-0.6341"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.0764"
                        y3="1.7714"
                        z3="1.0277"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.1463"
                        y3="2.0239"
                        z3="-0.3517"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.4918"
                        y3="0.8257"
                        z3="-1.5125"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.6705"
                        y3="-1.7228"
                        z3="-1.6448"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.2951"
                        y3="-2.2597"
                        z3="0.0101"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.7764"
                        y3="-2.7988"
                        z3="-0.7859"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9297"
                        y3="-2.3038"
                        z3="0.8505"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.5913"
                        y3="-1.1163"
                        z3="2.0266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6311"
                        y3="-1.8041"
                        z3="0.7621"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.7146"
                        y3="-1.6481"
                        z3="0.0251"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.6342"
                        y3="0.1108"
                        z3="0.5784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08319999999998</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/C8H12O4/c1-6(2)8(10)12-5-4-11-7(3)9/h1,4-5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,6,5,8,9,7,4,3,2,1/CRV:1.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s7;s2s4;s8;s9;s8;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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-8734.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=000088386.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088386</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="24">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 7 6 9 7 9 6 13 14 15 16 8 10 12 11 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4317 1.3609 1.4225 1.3672 1.2229 1.2235 1.5166 1.0955 1.0961 1.0956 1.0963 1.4895 1.4981 1.3411 1.4987 1.095 1.095 1.0953 1.0929 1.0929 1.0938 1.0856 1.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 6 1 1 1 6 6 13 2 2 2 5 5 15 1 1 3 7 7 10 2 2 4 8 8 8 17 17 18 9 9 9 20 20 21 8 8 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">7 9 6 13 14 13 14 14 5 15 16 15 16 16 3 8 8 10 12 12 4 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">115.6858 115.7676 109.042 109.6083 108.5642 109.9735 109.8065 109.8213 109.0409 109.8022 108.7362 109.871 109.6782 109.6915 125.8844 109.5633 124.5523 120.318 117.3172 122.3649 126.0893 109.8575 124.0532 110.5622 110.5603 111.9266 108.7275 107.4657 107.4626 109.807 109.8117 109.3764 110.6452 108.5725 108.5954 120.8245 122.6803 116.4952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 7 7 5 5 9 9 9 6 6 1 1 1 13 13 13 14 14 14 1 1 3 3 7 7 7 12 12 12 7 7 10 10 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">5 5 5 7 7 6 6 6 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">6 13 14 3 8 5 15 16 4 11 2 15 16 2 15 16 2 15 16 10 12 10 12 17 18 19 17 18 19 23 24 23 24 20 21 22 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">179.9979 -59.567 60.3908 -0.0065 -179.942 179.9967 -59.5759 60.444 -0.0005 179.9722 -60.874 178.741 58.0929 178.9156 58.5306 -62.1175 57.9603 -62.4247 176.9272 -0.0528 179.9519 -179.9893 0.0154 -60.2787 60.1819 179.949 119.7164 -119.823 -0.0559 -179.9957 -0.0082 0.0091 179.9966 60.6854 -61.1901 179.7323 -119.3412 118.7833 -0.2943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">110</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4271 LenP2D= 14438.</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= 144 RedAO= T EigKep= 1.64D-03 NBF= 144</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 110</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="66">0.00376 0.00749 0.00787 0.00903 0.01252 0.01340 0.01423 0.02128 0.02209 0.02825 0.02867 0.03305 0.04755 0.05403 0.05467 0.05781 0.05963 0.06867 0.07221 0.07370 0.07452 0.10589 0.11263 0.12798 0.13630 0.15171 0.15994 0.16000 0.16002 0.16027 0.16092 0.16194 0.16535 0.21063 0.21809 0.22068 0.24815 0.25000 0.25000 0.25013 0.25058 0.25540 0.27284 0.29970 0.32022 0.32709 0.33127 0.33918 0.34107 0.34182 0.34224 0.34244 0.34289 0.34407 0.34500 0.34539 0.34938 0.35355 0.35782 0.38536 0.41311 0.48302 0.52130 0.57956 0.84701 0.94101</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.14416509D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00289734 0.00000624 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000345 0.00000158 0.00000158</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="100">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="100">2.80704 2.65276 2.81192 2.65072 2.37390 2.36416 2.86191 2.08969 2.08616 2.08960 2.08606 2.83466 2.86181 2.57363 2.85765 2.08777 2.08732 2.08441 2.08561 2.08573 2.07712 2.06959 2.07013 2.01285 2.01726 1.87878 1.89969 1.90770 1.93286 1.95238 1.89176 1.87775 1.89984 1.90840 1.93165 1.95261 1.89293 2.13198 1.93878 2.21242 2.07521 2.04312 2.16485 2.14092 1.92651 2.21575 1.93776 1.93641 1.93271 1.85713 1.89762 1.90008 1.92223 1.92337 1.91358 1.87173 1.91655 1.91602 2.11779 2.10377 2.06163 -3.13520 -1.03929 1.02391 0.01553 -3.13093 -3.13142 -1.03747 1.02763 0.00581 -3.13193 -1.29837 2.91116 0.79799 2.91003 0.83637 -1.27680 0.79767 -1.27599 2.89402 0.00870 -3.13519 -3.13804 0.00126 -1.04559 1.01580 3.12780 2.09847 -2.12333 -0.01132 -3.13942 0.00124 -0.00026 3.14041 1.02883 -1.03274 3.13961 -2.10870 2.11291 0.00208</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="100">0.00000 -0.00007 0.00001 -0.00007 0.00005 0.00012 0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00009 0.00007 -0.00002 0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00012 0.00012 -0.00001 -0.00003 -0.00001 0.00011 -0.00011 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00013 -0.00012 0.00013 0.00013 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00013 0.00013 0.00011 -0.00010 -0.00010 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="100">-0.00033 0.00009 -0.00032 0.00004 0.00003 -0.00006 0.00008 -0.00021 0.00016 -0.00021 0.00019 -0.00039 0.00007 0.00012 -0.00011 -0.00001 0.00000 -0.00015 0.00002 0.00003 -0.00017 -0.00010 -0.00001 0.00035 0.00018 -0.00012 -0.00052 0.00023 -0.00021 0.00068 -0.00010 0.00011 -0.00038 0.00020 -0.00040 0.00057 -0.00014 0.00071 -0.00049 -0.00021 -0.00027 0.00007 0.00020 0.00016 -0.00009 -0.00007 0.00004 0.00002 0.00014 0.00002 -0.00010 -0.00015 0.00008 0.00019 -0.00005 -0.00003 -0.00007 -0.00011 -0.00007 0.00004 0.00002 0.00104 0.00042 0.00014 -0.00117 0.00234 0.00128 0.00065 0.00038 0.00238 -0.00114 -0.00076 -0.00014 -0.00009 0.00006 0.00068 0.00073 -0.00014 0.00048 0.00053 -0.00199 -0.00187 0.00172 0.00183 0.00045 0.00052 0.00045 0.00033 0.00040 0.00032 -0.00030 -0.00019 -0.00018 -0.00007 0.00159 0.00147 0.00152 -0.00212 -0.00224 -0.00219</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="100">0.00034 -0.00052 0.00033 -0.00042 -0.00036 -0.00008 0.00033 0.00025 -0.00010 0.00024 -0.00015 0.00088 0.00001 -0.00015 0.00052 0.00007 0.00005 0.00033 -0.00004 -0.00004 0.00039 0.00024 0.00008 -0.00019 0.00008 -0.00015 0.00065 -0.00010 0.00031 -0.00106 0.00038 -0.00047 0.00051 -0.00008 0.00051 -0.00088 0.00044 -0.00059 0.00041 0.00019 0.00046 -0.00001 -0.00045 -0.00003 -0.00002 0.00006 0.00006 0.00014 -0.00029 0.00013 -0.00006 0.00003 -0.00018 0.00010 -0.00024 0.00045 -0.00009 -0.00003 0.00005 0.00037 -0.00043 -0.00179 -0.00113 -0.00035 -0.00160 0.00007 -0.00268 -0.00205 -0.00127 0.00019 -0.00189 0.00130 0.00068 0.00037 0.00043 -0.00019 -0.00051 0.00045 -0.00017 -0.00049 -0.00060 -0.00063 0.00115 0.00112 -0.00142 -0.00113 -0.00118 -0.00139 -0.00109 -0.00115 0.00017 0.00017 0.00014 0.00014 0.00260 0.00210 0.00223 0.00041 -0.00009 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="100">0.00001 -0.00043 0.00002 -0.00038 -0.00033 -0.00014 0.00041 0.00003 0.00006 0.00003 0.00004 0.00049 0.00008 -0.00003 0.00041 0.00006 0.00004 0.00018 -0.00002 0.00000 0.00021 0.00014 0.00006 0.00016 0.00025 -0.00027 0.00013 0.00014 0.00010 -0.00038 0.00029 -0.00036 0.00013 0.00012 0.00011 -0.00031 0.00031 0.00012 -0.00009 -0.00002 0.00019 0.00006 -0.00025 0.00013 -0.00011 -0.00001 0.00011 0.00016 -0.00014 0.00015 -0.00016 -0.00011 -0.00010 0.00028 -0.00029 0.00042 -0.00016 -0.00014 -0.00001 0.00042 -0.00040 -0.00075 -0.00071 -0.00021 -0.00277 0.00240 -0.00140 -0.00140 -0.00089 0.00258 -0.00303 0.00054 0.00054 0.00028 0.00049 0.00048 0.00022 0.00031 0.00031 0.00005 -0.00259 -0.00251 0.00287 0.00296 -0.00097 -0.00061 -0.00074 -0.00106 -0.00070 -0.00083 -0.00013 -0.00002 -0.00005 0.00007 0.00419 0.00357 0.00375 -0.00171 -0.00233 -0.00215</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="100">2.80705 2.65232 2.81193 2.65034 2.37357 2.36402 2.86232 2.08972 2.08622 2.08963 2.08610 2.83515 2.86189 2.57359 2.85806 2.08783 2.08736 2.08459 2.08558 2.08572 2.07733 2.06973 2.07019 2.01301 2.01752 1.87851 1.89982 1.90784 1.93296 1.95201 1.89205 1.87739 1.89997 1.90852 1.93177 1.95230 1.89324 2.13209 1.93869 2.21240 2.07540 2.04318 2.16460 2.14105 1.92640 2.21573 1.93787 1.93657 1.93257 1.85728 1.89745 1.89997 1.92213 1.92366 1.91330 1.87215 1.91639 1.91587 2.11777 2.10419 2.06123 -3.13595 -1.04000 1.02370 0.01276 -3.12853 -3.13283 -1.03887 1.02675 0.00838 -3.13496 -1.29782 2.91170 0.79827 2.91052 0.83685 -1.27658 0.79798 -1.27569 2.89407 0.00611 -3.13770 -3.13516 0.00422 -1.04656 1.01519 3.12706 2.09741 -2.12402 -0.01215 -3.13956 0.00123 -0.00030 3.14048 1.03303 -1.02917 -3.13982 -2.11040 2.11059 -0.00007</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">0.000133 0.000051 0.008415 0.002899</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">-2.790785e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 3 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">5 7 6 9 7 9 6 13 14 15 16 8 10 12 11 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4854 1.4038 1.488 1.4027 1.2562 1.2511 1.5145 1.1058 1.104 1.1058 1.1039 1.5 1.5144 1.3619 1.5122 1.1048 1.1046 1.103 1.1037 1.1037 1.0992 1.0952 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">5 6 1 1 1 6 6 13 2 2 2 5 5 15 1 1 3 7 7 10 2 2 4 8 8 8 17 17 18 9 9 9 20 20 21 8 8 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">7 9 6 13 14 13 14 14 5 15 16 15 16 16 3 8 8 10 12 12 4 11 11 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="38">115.3279 115.5806 107.646 108.8442 109.3034 110.7448 111.8634 108.3899 107.5869 108.8529 109.3432 110.6755 111.8762 108.4571 122.1532 111.0839 126.7623 118.9007 117.0623 124.0369 122.6659 110.3806 126.9531 111.0256 110.9481 110.7362 106.4057 108.7254 108.8667 110.1358 110.2011 109.6401 107.2422 109.8103 109.7796 121.3403 120.5372 118.1225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">7 7 7 5 5 9 9 9 6 6 1 1 1 13 13 13 14 14 14 1 1 3 3 7 7 7 12 12 12 7 7 10 10 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">5 5 5 7 7 6 6 6 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">6 13 14 3 8 5 15 16 4 11 2 15 16 2 15 16 2 15 16 10 12 10 12 17 18 19 17 18 19 23 24 23 24 20 21 22 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-179.6337 -59.5469 58.6658 0.8897 -179.389 -179.4174 -59.4428 58.879 0.3327 -179.4463 -74.3909 166.7971 45.7214 166.7323 47.9203 -73.1554 45.7029 -73.1091 165.8152 0.4983 -179.6333 -179.7963 0.0721 -59.9079 58.2009 179.2098 120.2336 -121.6576 -0.6488 -179.8758 0.0713 -0.0148 179.9323 58.9478 -59.1718 -180.1137 -120.8194 121.0611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001</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="O"
                                 id="a1"
                                 x3="-0.7571"
                                 y3="0.3552"
                                 z3="-0.2173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.9765" y3="0.0824" z3="0.3422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5612"
                                 y3="1.5446"
                                 z3="0.5759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.9870"
                                 y3="0.1051"
                                 z3="-0.7955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.0838"
                                 y3="1.4993"
                                 z3="-0.0341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.4953"
                                 y3="1.1501"
                                 z3="-0.4653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.0624"
                                 y3="0.5208"
                                 z3="0.1303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.8078"
                                 y3="-0.7457"
                                 z3="-0.1127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.2460"
                                 y3="-0.3447"
                                 z3="0.0680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.1001"
                                 y3="-1.9461"
                                 z3="-0.6627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.6166"
                                 y3="-1.4655"
                                 z3="0.9913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.1166"
                                 y3="-0.7554"
                                 z3="0.1799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.2951"
                                 y3="2.3339"
                                 z3="-0.6341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.0764"
                                 y3="1.7714"
                                 z3="1.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.1463"
                                 y3="2.0239"
                                 z3="-0.3517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.4918"
                                 y3="0.8257"
                                 z3="-1.5125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.6705"
                                 y3="-1.7228"
                                 z3="-1.6448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.2951"
                                 y3="-2.2597"
                                 z3="0.0101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.7764"
                                 y3="-2.7988"
                                 z3="-0.7859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.9297"
                                 y3="-2.3038"
                                 z3="0.8505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.5913"
                                 y3="-1.1163"
                                 z3="2.0266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.6311"
                                 y3="-1.8041"
                                 z3="0.7621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.7146"
                                 y3="-1.6481"
                                 z3="0.0251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.6342"
                                 y3="0.1108"
                                 z3="0.5784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O4/c1-6(2)8(10)12-5-4-11-7(3)9/h1,4-5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,6,5,8,9,7,4,3,2,1/CRV:1.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s7;s2s4;s8;s9;s8;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8973894 0.3885522 0.3452265</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.08124 -0.04234 0.03175 0.05179 0.07864 0.08302 0.10593 0.11115 0.11750 0.12459 0.13707 0.13978 0.15048 0.15932 0.16703 0.17402 0.17942 0.18194 0.18506 0.19218 0.19547 0.21486 0.22544 0.23222 0.23885 0.25100 0.26164 0.26721 0.27435 0.27640 0.29736 0.30060 0.31494 0.32537 0.32917 0.34803 0.36239 0.37291 0.38351 0.39969 0.42810 0.44394 0.45460 0.47420 0.48449 0.51189 0.53361 0.55132 0.57500 0.59349 0.61083 0.64458 0.65544 0.68264 0.71930 0.74875 0.77266 0.79714 0.82381 0.84998 0.85725 0.86938 0.87182 0.88431 0.92481 0.92707 0.95813 0.98051 1.02179 1.06096 1.07212 1.08281 1.09142 1.10053 1.10385 1.12822 1.13703 1.21745 1.22530 1.27843 1.30617 1.34918 1.62321 1.65096 1.71461 1.77913 22.32604 22.37470 22.48019 22.54531 22.58573 22.61843 22.62994 22.70471 41.49898 41.51371 41.51587 41.55207</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="144">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</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1965 -1.5388 0.3387</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5878</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.8258 -66.3976 -71.6031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.0797 9.5261 -1.9341</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.2170 6.2112 1.0058 5.0797 9.5261 -1.9341</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-62.6852 5.2618 0.2847 16.0264 -38.8914 32.1087 2.7318 4.7277 -5.4094 0.7252</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3338.1448 -642.5258 -201.8451 -1.7734 121.8319 26.8183 -4.8867 -8.1694 4.4639 -621.1748 -604.6202 -146.8998 -7.4444 10.6307 -7.4710</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="O"
                                 id="a1"
                                 x3="-0.789679"
                                 y3="0.291275"
                                 z3="-0.263088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.083445"
                                 y3="0.08885"
                                 z3="0.421335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.516349"
                                 y3="1.513396"
                                 z3="0.71193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.992963"
                                 y3="0.05679"
                                 z3="-0.912746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.113292"
                                 y3="1.438159"
                                 z3="0.012199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.486367"
                                 y3="1.07845"
                                 z3="-0.515862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.118467"
                                 y3="0.458714"
                                 z3="0.157485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.940033"
                                 y3="-0.757323"
                                 z3="-0.152989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.373989"
                                 y3="-0.352886"
                                 z3="0.094323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.273179"
                                 y3="-1.938943"
                                 z3="-0.825671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.859441"
                                 y3="-1.360407"
                                 z3="1.112163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.255464"
                                 y3="-0.722545"
                                 z3="0.198032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.28128"
                                 y3="2.334629"
                                 z3="-0.501102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.12959"
                                 y3="1.637379"
                                 z3="1.097903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.136517"
                                 y3="1.972092"
                                 z3="-0.553776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.436009"
                                 y3="0.639717"
                                 z3="-1.527572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.851872"
                                 y3="-1.651309"
                                 z3="-1.805649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.428202"
                                 y3="-2.312764"
                                 z3="-0.220417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.994017"
                                 y3="-2.759945"
                                 z3="-0.977332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.172737"
                                 y3="-2.223589"
                                 z3="1.149712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.872617"
                                 y3="-0.908786"
                                 z3="2.119169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.869817"
                                 y3="-1.699611"
                                 z3="0.843385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.918906"
                                 y3="-1.5725"
                                 z3="0.006086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.678636"
                                 y3="0.163358"
                                 z3="0.683983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O4/c1-6(2)8(10)12-5-4-11-7(3)9/h1,4-5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,6,5,8,9,7,4,3,2,1/CRV:1.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s7;s2s4;s8;s9;s8;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.960449 0.000000 2.329297 4.824094 0.000000 4.832257 2.329605 6.865305 0.000000 1.485423 2.422711 2.722186 4.220847 0.000000 2.421555 1.488002 4.209321 2.735750 1.514455 0.000000 1.403779 4.226403 1.256214 6.217436 2.441551 3.719180 0.000000 2.394933 5.126519 2.466527 7.021855 3.764336 4.805701 1.500037 0.000000 4.228336 1.402701 6.209712 1.251060 3.721119 2.446255 5.552456 6.331794 0.000000 2.736995 4.964588 3.787082 6.576858 4.219251 4.830613 2.596014 1.514405 5.937379 0.000000 5.121884 2.394107 7.004971 2.475184 4.803699 3.772263 6.321076 6.942418 1.512204 6.457471 0.000000 3.640347 6.394529 2.878897 8.359291 4.877418 6.059856 2.442084 1.361904 7.639108 2.541072 8.191105 0.000000 2.119060 3.389151 2.672340 4.860777 1.105814 2.168590 2.707037 4.092716 4.575835 4.726142 5.779402 5.062533 0.000000 2.123522 2.583261 2.676815 4.633209 1.103950 2.181165 2.706917 4.089244 3.936300 4.718422 4.785260 5.060406 1.792146 0.000000 3.387073 2.121381 4.843714 2.691400 2.167683 1.105770 4.571771 5.777689 2.712359 5.900468 4.104798 6.977371 2.445394 2.620654 0.000000 2.583413 2.126233 4.625994 2.693664 2.181281 1.103893 3.937827 4.794888 2.715064 4.571676 4.103867 6.101339 2.622108 3.097609 1.792822 0.000000 2.698403 4.845031 4.098181 6.154427 4.087940 4.500997 2.894332 2.171311 5.710116 1.104802 6.420074 3.264138 4.478427 4.813758 5.532040 4.017000 0.000000 2.681521 4.302471 4.085687 5.956772 4.061987 4.481332 2.881036 2.170156 5.196270 1.104564 5.535514 3.270674 4.795047 4.446157 5.583756 4.316191 1.769175 0.000000 3.831344 5.987698 4.619872 7.533661 5.315884 5.917776 3.523374 2.166322 6.891581 1.103021 7.300314 2.669032 5.791410 5.779272 6.992421 5.611203 1.794346 1.795737 0.000000 4.901152 2.657905 6.820733 3.182237 4.905357 4.064657 6.014657 6.419729 2.157285 5.800100 1.103655 7.637866 5.952544 4.916351 4.645359 4.287493 5.857334 4.801442 6.545292 0.000000 5.371434 2.660649 6.976114 3.184231 4.907137 4.072675 6.450686 7.183164 2.158160 6.892322 1.103718 8.354110 5.885612 4.640711 4.296293 4.651198 6.980351 5.961836 7.756660 1.777184 0.000000 6.100640 3.337751 8.055814 2.633973 5.758558 4.583984 7.346083 7.929340 2.147618 7.339306 1.099164 9.200103 6.679562 5.802589 4.785853 4.783820 7.225013 6.416593 8.141204 1.802351 1.802064 0.000000 4.538351 7.208706 3.974073 9.106055 5.864054 6.951798 3.462833 2.146102 8.382563 2.797494 8.850298 1.095181 6.085267 6.081340 7.915590 6.901519 3.563045 3.575515 2.466239 8.197956 9.066229 9.825290 0.000000 4.004658 6.767590 2.549288 8.818022 5.003897 6.346990 2.630380 2.137969 8.090672 3.533404 8.683545 1.095466 5.045352 5.046098 7.158901 6.519722 4.181133 4.185026 3.760799 8.219396 8.736886 9.729800 1.878956 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8773188 0.3613899 0.3297543</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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 4656 NPrTT= 23724 LenC2= 4239 LenP2D= 14246.</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= 144 RedAO= T EigKep= 1.78D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 139 139 141 141 141 MxSgAt= 24 MxSgA2= 24.</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">-611.859956840732</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.775612279382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.084344561350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.038391538923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.262779259541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.084492907225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046101368302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.167159074115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082666166890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171389152691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004230078576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171607064887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217912197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171746968893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139904006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171753821309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006852416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847740757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093919448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847359347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000381409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847935614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000576266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847945393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847958753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847960046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847960065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.171847960081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-612.171847960</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">6.102262253939e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.828490585761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.084334393599e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 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">-7.72983499e-02 -6.05400927e-01 1.33262941e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013042105 -0.014323154 -0.011056652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007418093 -0.010267722 0.019235372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010722540 0.045348888 0.017002628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017494015 0.023360979 -0.033033417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020348660 0.012689457 0.007539216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018921663 0.016143493 -0.018021201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013078193 -0.043319229 -0.010852335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004517411 -0.003488941 -0.002172484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004358333 -0.028999836 0.026641172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001864950 -0.003251402 -0.001285165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006348391 -0.003846702 0.000033616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018662590 -0.002022965 0.003549893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001289260 0.007161642 -0.001466426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001275288 0.005440869 0.005303608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003259239 0.006540875 -0.002365710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002220239 0.001594514 -0.007388921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006089510 0.000542948 -0.004265780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007336151 -0.000965192 0.001006690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005517250 -0.002746580 0.000290662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005537143 -0.004665386 0.003871570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003544455 -0.001305888 0.007314823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003924932 -0.000757568 -0.001358798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003882917 -0.005949446 -0.001048160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000954545 0.007086345 0.002525799</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045348888</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012835539</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">-612.184927288417</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184960229670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032941253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184959456588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000773083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184960653981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001197393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184960675993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184960690785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184960692226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184960692262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184960692282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-612.184960692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.093789584802e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.799320499641e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.945460770857e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56108794.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82534 IEndB=       82534 NGot=   402653184 MDV=   348068631</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068631 LenY=   348047454</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=  10440 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>
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                     <array dataType="xsd:string" dictRef="x:label" size="144">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.093789584802D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT711.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T04:36:34.000+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="24">O O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.232458 -0.213239 -0.227963 -0.229014 -0.278717 -0.280828 0.166168 0.331058 0.277017 -0.758958 -0.760377 -0.650994 0.228166 0.238858 0.228874 0.238445 0.237096 0.242142 0.218544 0.247709 0.246529 0.245048 0.228633 0.258261</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="|"
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                           <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>
                        </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="144">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</array>
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                               delimiter="|"
                               dictRef="x:label"
                               size="144">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="144">1.13241 0.85925 0.95174 0.90345 1.01604 1.15720 1.23943 0.19640 0.36157 0.45343 1.13243 0.85927 0.95432 0.89178 1.07381 1.15182 1.18519 0.25009 0.35165 0.40434 1.13253 0.85916 0.97604 0.85567 1.26276 1.08343 1.02945 0.43225 0.26723 0.35210 1.13254 0.85916 0.97737 0.85780 1.19748 1.12010 1.05659 0.38985 0.38362 0.27396 1.17439 0.81414 0.74791 0.61834 0.81893 0.80398 0.97400 0.03690 0.08848 0.18759 1.17439 0.81417 0.74785 0.61909 0.88264 0.84687 0.86611 0.07254 0.12042 0.12333 1.17465 0.81391 0.80756 0.25953 0.80097 0.88774 0.75326 0.10118 0.07521 0.15434 1.17446 0.81405 0.76451 0.36105 0.91586 0.85474 0.79423 -0.05923 -0.09917 0.13868 1.17470 0.81406 0.81478 0.21753 0.77656 0.80046 0.84427 0.07971 0.10617 0.07562 1.17419 0.81431 0.72478 0.72654 0.93070 0.88214 0.91812 0.20475 0.16563 0.21270 1.17417 0.81433 0.72716 0.71517 0.94235 0.89928 0.90485 0.21093 0.17926 0.18089 1.17446 0.81417 0.75853 0.63893 0.92144 0.92375 0.75443 0.12558 0.27590 0.24120 0.50870 0.26375 0.50789 0.24468 0.50901 0.26285 0.50821 0.24505 0.50642 0.25443 0.50609 0.25037 0.51019 0.27449 0.50278 0.24686 0.50294 0.24820 0.50523 0.24830 0.51275 0.25732 0.50731 0.23741</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.270918 -0.254684 -0.250604 -0.248479 -0.264667 -0.267412 0.171658 0.340823 0.296132 -0.753855 -0.748396 -0.628390 0.227552 0.247434 0.228138 0.246740 0.239154 0.243545 0.215326 0.250359 0.248860 0.246474 0.229931 0.255282</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20953053e-01 -6.47952478e-01 1.61799790e-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">-0.3074 -1.6469 0.4113</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7251</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.1803 11.1623 -2.4797</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.3552 5.1740 -0.8188 5.1803 11.1623 -2.4797</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3453.7269 -603.2608 -244.8136 -6.5946 133.1329 14.8302 -18.3608 -19.3279 -6.9545 -644.4693 -654.8597 -147.8731 -16.1179 8.8345 -8.6638</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.442E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.184E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.2379746,3.8467689,-0.6087944,3.851451,8.2989251,-1.8436182</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H12O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1209531 -0.6479525 0.1617998</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.78967939"
                        y3="0.2912753"
                        z3="-0.26308809">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000030617 -0.000070316 0.000114129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000148029 0.000136771 0.000105913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001811 -0.000045520 0.000200441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000142990 0.000203836 0.000023215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000035852 -0.000003778 0.000091457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000013979 -0.000056313 -0.000057206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008412 0.000194754 -0.000464972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012275 -0.000117313 0.000130750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000399725 -0.000466849 -0.000279195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000025593 0.000013804 0.000012423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000088260 0.000110901 0.000191436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000068576 0.000019922 0.000002756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000010566 0.000006903 -0.000030238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010239 0.000017727 -0.000002417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007395 0.000033024 0.000021323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000009166 0.000012864 -0.000007874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000008157 0.000003225 -0.000014298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000024407 -0.000001057 -0.000004972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024088 -0.000011234 0.000006200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000017428 0.000033315 -0.000050592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000008158 -0.000022751 0.000025642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000035154 0.000015403 -0.000011117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000032229 -0.000006999 -0.000015770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000022758 -0.000000321 0.000012967</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08344519"
                        y3="0.08884952"
                        z3="0.4213349"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.51634858"
                        y3="1.51339586"
                        z3="0.7119301"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.99296272"
                        y3="0.0567899"
                        z3="-0.91274631"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.11329225"
                        y3="1.43815856"
                        z3="0.01219923"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48636731"
                        y3="1.0784499"
                        z3="-0.51586191"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.11846725"
                        y3="0.45871384"
                        z3="0.15748456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.94003339"
                        y3="-0.75732291"
                        z3="-0.15298864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.37398928"
                        y3="-0.35288582"
                        z3="0.09432256"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27317852"
                        y3="-1.93894251"
                        z3="-0.82567137"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.85944098"
                        y3="-1.3604071"
                        z3="1.11216331"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.2554644"
                        y3="-0.72254493"
                        z3="0.19803219"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.28128019"
                        y3="2.33462934"
                        z3="-0.50110205"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.12958984"
                        y3="1.63737932"
                        z3="1.09790251"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.13651668"
                        y3="1.97209155"
                        z3="-0.55377578"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.43600936"
                        y3="0.6397172"
                        z3="-1.52757235"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.85187222"
                        y3="-1.65130884"
                        z3="-1.80564861"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.42820172"
                        y3="-2.31276418"
                        z3="-0.22041671"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.994017"
                        y3="-2.75994527"
                        z3="-0.9773323"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17273685"
                        y3="-2.22358893"
                        z3="1.14971216"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.872617"
                        y3="-0.90878647"
                        z3="2.11916857"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.86981698"
                        y3="-1.69961093"
                        z3="0.84338534"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.91890602"
                        y3="-1.57250031"
                        z3="0.00608606"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.67863577"
                        y3="0.16335791"
                        z3="0.68398263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08319999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H12O4/c1-6(2)8(10)12-5-4-11-7(3)9/h1,4-5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,6,5,8,9,7,4,3,2,1/CRV:1.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s7;s2s4;s8;s9;s8;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000088386</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H12O4)]</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">#pfreq=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="O"
                        id="a1"
                        x3="-0.78968"
                        y3="0.29128"
                        z3="-0.26309"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08345"
                        y3="0.08885"
                        z3="0.42134"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.51635"
                        y3="1.5134"
                        z3="0.71193"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.99296"
                        y3="0.05679"
                        z3="-0.91275"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.11329"
                        y3="1.43816"
                        z3="0.0122"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.48637"
                        y3="1.07845"
                        z3="-0.51586"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.11847"
                        y3="0.45871"
                        z3="0.15749"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.94003"
                        y3="-0.75732"
                        z3="-0.15299"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.37399"
                        y3="-0.35289"
                        z3="0.09432"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27318"
                        y3="-1.93894"
                        z3="-0.82567"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.85944"
                        y3="-1.36041"
                        z3="1.11216"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.25546"
                        y3="-0.72255"
                        z3="0.19803"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.28128"
                        y3="2.33463"
                        z3="-0.5011"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.12959"
                        y3="1.63738"
                        z3="1.0979"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.13652"
                        y3="1.97209"
                        z3="-0.55378"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.43601"
                        y3="0.63972"
                        z3="-1.52757"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.85187"
                        y3="-1.65131"
                        z3="-1.80565"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.4282"
                        y3="-2.31276"
                        z3="-0.22042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.99402"
                        y3="-2.75995"
                        z3="-0.97733"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17274"
                        y3="-2.22359"
                        z3="1.14971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.87262"
                        y3="-0.90879"
                        z3="2.11917"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.86982"
                        y3="-1.69961"
                        z3="0.84339"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.91891"
                        y3="-1.5725"
                        z3="0.00609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.67864"
                        y3="0.16336"
                        z3="0.68398"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
               </bondArray>
               <formula concise="C 8 H 12 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.08319999999998</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/C8H12O4/c1-6(2)8(10)12-5-4-11-7(3)9/h1,4-5H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,6,5,8,9,7,4,3,2,1/CRV:1.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s7;s2s4;s8;s9;s8;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;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-9218.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=000088386-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000088386</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="24">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000470 0.000120 0.136810 0.035207</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.989717e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">683.2104906114</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">336</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">144</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="O"
                                 id="a1"
                                 x3="-0.789679"
                                 y3="0.291275"
                                 z3="-0.263088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.083445"
                                 y3="0.08885"
                                 z3="0.421335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.516349"
                                 y3="1.513396"
                                 z3="0.71193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.992963"
                                 y3="0.05679"
                                 z3="-0.912746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.113292"
                                 y3="1.438159"
                                 z3="0.012199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.486367"
                                 y3="1.07845"
                                 z3="-0.515862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.118467"
                                 y3="0.458714"
                                 z3="0.157485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.940033"
                                 y3="-0.757323"
                                 z3="-0.152989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.373989"
                                 y3="-0.352886"
                                 z3="0.094323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.273179"
                                 y3="-1.938943"
                                 z3="-0.825671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.859441"
                                 y3="-1.360407"
                                 z3="1.112163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.255464"
                                 y3="-0.722545"
                                 z3="0.198032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.28128"
                                 y3="2.334629"
                                 z3="-0.501102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.12959"
                                 y3="1.637379"
                                 z3="1.097903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.136517"
                                 y3="1.972092"
                                 z3="-0.553776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.436009"
                                 y3="0.639717"
                                 z3="-1.527572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.851872"
                                 y3="-1.651309"
                                 z3="-1.805649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.428202"
                                 y3="-2.312764"
                                 z3="-0.220417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.994017"
                                 y3="-2.759945"
                                 z3="-0.977332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.172737"
                                 y3="-2.223589"
                                 z3="1.149712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.872617"
                                 y3="-0.908786"
                                 z3="2.119169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.869817"
                                 y3="-1.699611"
                                 z3="0.843385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.918906"
                                 y3="-1.5725"
                                 z3="0.006086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.678636"
                                 y3="0.163358"
                                 z3="0.683983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O4/c1-6(2)8(10)12-5-4-11-7(3)9/h1,4-5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,6,5,8,9,7,4,3,2,1/CRV:1.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s7;s2s4;s8;s9;s8;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.960448 0.000000 2.329298 4.824094 0.000000 4.832257 2.329605 6.865305 0.000000 1.485423 2.422711 2.722186 4.220847 0.000000 2.421554 1.488002 4.209321 2.735750 1.514455 0.000000 1.403779 4.226403 1.256214 6.217436 2.441550 3.719180 0.000000 2.394933 5.126518 2.466527 7.021855 3.764336 4.805700 1.500037 0.000000 4.228335 1.402701 6.209712 1.251060 3.721120 2.446255 5.552455 6.331793 0.000000 2.736995 4.964589 3.787082 6.576859 4.219252 4.830614 2.596014 1.514405 5.937379 0.000000 5.121883 2.394108 7.004972 2.475183 4.803699 3.772263 6.321075 6.942418 1.512204 6.457471 0.000000 3.640347 6.394528 2.878896 8.359291 4.877418 6.059856 2.442084 1.361905 7.639107 2.541072 8.191104 0.000000 2.119060 3.389150 2.672340 4.860777 1.105813 2.168589 2.707037 4.092715 4.575834 4.726143 5.779402 5.062533 0.000000 2.123523 2.583261 2.676815 4.633209 1.103951 2.181165 2.706917 4.089244 3.936299 4.718423 4.785260 5.060406 1.792146 0.000000 3.387074 2.121381 4.843715 2.691400 2.167683 1.105771 4.571771 5.777690 2.712359 5.900470 4.104798 6.977371 2.445394 2.620655 0.000000 2.583412 2.126233 4.625994 2.693665 2.181281 1.103893 3.937827 4.794887 2.715064 4.571677 4.103866 6.101339 2.622108 3.097609 1.792823 0.000000 2.698403 4.845032 4.098181 6.154427 4.087940 4.500997 2.894333 2.171311 5.710116 1.104803 6.420074 3.264138 4.478426 4.813759 5.532040 4.017000 0.000000 2.681520 4.302471 4.085687 5.956772 4.061987 4.481332 2.881036 2.170156 5.196270 1.104564 5.535515 3.270674 4.795047 4.446157 5.583757 4.316191 1.769175 0.000000 3.831344 5.987698 4.619872 7.533662 5.315884 5.917776 3.523374 2.166322 6.891580 1.103020 7.300314 2.669031 5.791409 5.779272 6.992421 5.611203 1.794346 1.795736 0.000000 4.901151 2.657906 6.820734 3.182237 4.905358 4.064658 6.014657 6.419729 2.157285 5.800100 1.103656 7.637866 5.952543 4.916350 4.645359 4.287493 5.857334 4.801442 6.545292 0.000000 5.371434 2.660649 6.976115 3.184231 4.907137 4.072675 6.450686 7.183164 2.158160 6.892323 1.103719 8.354110 5.885611 4.640710 4.296293 4.651198 6.980352 5.961837 7.756660 1.777185 0.000000 6.100640 3.337752 8.055814 2.633973 5.758559 4.583984 7.346083 7.929339 2.147618 7.339306 1.099164 9.200103 6.679561 5.802589 4.785853 4.783820 7.225013 6.416594 8.141204 1.802351 1.802065 0.000000 4.538351 7.208706 3.974072 9.106056 5.864053 6.951797 3.462833 2.146103 8.382562 2.797494 8.850297 1.095181 6.085267 6.081340 7.915590 6.901518 3.563045 3.575515 2.466239 8.197956 9.066229 9.825290 0.000000 4.004659 6.767590 2.549288 8.818023 5.003897 6.346990 2.630380 2.137970 8.090672 3.533405 8.683545 1.095467 5.045353 5.046098 7.158902 6.519722 4.181134 4.185026 3.760799 8.219396 8.736886 9.729800 1.878956 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H12O4</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="O"
                                 id="a1"
                                 x3="0.847809"
                                 y3="-0.322127"
                                 z3="-0.271257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.035282"
                                 y3="-0.138991"
                                 z3="0.375659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.551712"
                                 y3="-1.604284"
                                 z3="0.665983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.922057"
                                 y3="-0.025171"
                                 z3="-0.986024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.065455"
                                 y3="-1.476541"
                                 z3="-0.071861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.42767"
                                 y3="-1.08128"
                                 z3="-0.602629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.168517"
                                 y3="-0.519451"
                                 z3="0.161629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.001328"
                                 y3="0.706361"
                                 z3="-0.07058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.317919"
                                 y3="0.327076"
                                 z3="0.051324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.351823"
                                 y3="1.925797"
                                 z3="-0.690692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.815179"
                                 y3="1.282338"
                                 z3="1.112911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.310517"
                                 y3="0.645261"
                                 z3="0.299656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.333074"
                                 y3="-2.347001"
                                 z3="-0.625302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.100902"
                                 y3="-1.732695"
                                 z3="1.001376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.081631"
                                 y3="-1.967783"
                                 z3="-0.698412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.358186"
                                 y3="-0.59006"
                                 z3="-1.58876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.94549"
                                 y3="1.692812"
                                 z3="-1.691293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.498764"
                                 y3="2.272177"
                                 z3="-0.080469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.079259"
                                 y3="2.749349"
                                 z3="-0.786874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.124818"
                                 y3="2.138226"
                                 z3="1.207319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.847473"
                                 y3="0.778276"
                                 z3="2.094274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.819186"
                                 y3="1.641274"
                                 z3="0.845897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.981387"
                                 y3="1.500194"
                                 z3="0.16384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.721001"
                                 y3="-0.267565"
                                 z3="0.744962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 12 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.08319999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H12O4/c1-6(2)8(10)12-5-4-11-7(3)9/h1,4-5H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,10,11,6,5,8,9,7,4,3,2,1/CRV:1.3,6.3,7.3,8.3,9.1,10.1/rA:24OOO1O1CCC3C3C3CCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s7;s2s4;s8;s9;s8;s5;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8773186 0.3613899 0.3297543</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= 4656 NPrTT= 23724 LenC2= 4239 LenP2D= 14246.</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= 144 RedAO= T EigKep= 1.78D-03 NBF= 144</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144</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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24.</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">-611.878437491301</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-611.735869994431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.142567496870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.031683422750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.295813428319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.080776598787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049093176037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.178080074054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097303475266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184157614931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006077540877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184633357325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000475742394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184864816573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000231459248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184876012057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011195484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954467665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078455608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184953824098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000643568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954666290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000842192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954671209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954695289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954698224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954698277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954698296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.184954698304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-612.184954698</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">6.093790161216e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.799320597157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.945461357254e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=56109034.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       82774 IEndB=       82774 NGot=   402653184 MDV=   348068391</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   348068391 LenY=   348047214</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=  10440 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652796 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=56033422.</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= 10440 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 6.01D-15 1.33D-09 XBig12= 2.03D+02 7.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 6.01D-15 1.33D-09 XBig12= 7.16D+01 1.95D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 6.01D-15 1.33D-09 XBig12= 2.97D-01 7.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 6.01D-15 1.33D-09 XBig12= 8.40D-05 1.19D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.01D-15 1.33D-09 XBig12= 6.32D-09 8.74D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.01D-15 1.33D-09 XBig12= 5.61D-13 6.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.01D-15 1.33D-09 XBig12= 1.60D-16 1.42D-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 335 with 75 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 101.23 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">137.117 0.439 91.975 10.447 -0.728 74.607</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">221.462 -1.858 150.591 39.460 -6.916 132.364</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">PT689.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T04:39:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.81153 -18.81084 -18.76597 -18.76119 -10.03570 -10.03065 -9.96912 -9.96892 -9.93633 -9.91267 -9.91264 -9.89849 -1.01481 -1.00951 -0.93754 -0.93021 -0.74915 -0.72523 -0.68381 -0.63204 -0.61060 -0.55852 -0.52154 -0.50202 -0.45089 -0.44412 -0.43400 -0.42460 -0.41904 -0.40686 -0.39512 -0.38479 -0.37913 -0.37328 -0.36386 -0.34884 -0.34422 -0.33680 -0.33103 -0.31288 -0.30745 -0.26694 -0.26003 -0.24176 -0.23249 -0.23105</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="98">-0.08951 -0.05048 0.02147 0.03715 0.05381 0.07911 0.09891 0.10275 0.11154 0.11928 0.13039 0.13441 0.14346 0.16056 0.16432 0.16862 0.17004 0.17433 0.18037 0.18398 0.19191 0.20839 0.21973 0.23247 0.23736 0.24390 0.25732 0.26314 0.26749 0.27306 0.28669 0.29243 0.30774 0.31481 0.32443 0.34119 0.36332 0.36896 0.37383 0.38817 0.42187 0.43475 0.44459 0.46194 0.47198 0.49010 0.51208 0.54967 0.55809 0.59085 0.59292 0.62948 0.65436 0.68129 0.71185 0.75905 0.76772 0.80125 0.82323 0.84992 0.85368 0.86830 0.87147 0.88182 0.90410 0.92652 0.95593 0.98028 1.02907 1.03951 1.05105 1.07065 1.08230 1.09298 1.10473 1.12001 1.12751 1.20419 1.21298 1.28023 1.29871 1.35271 1.62145 1.65273 1.69714 1.75925 22.31414 22.36107 22.47056 22.53548 22.58290 22.60514 22.62086 22.68155 41.49060 41.50600 41.51278 41.54981</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.270935 -0.254700 -0.250597 -0.248487 -0.264626 -0.267356 0.171657 0.340827 0.296134 -0.753882 -0.748387 -0.628391 0.227546 0.247419 0.228114 0.246721 0.239156 0.243548 0.215331 0.250358 0.248861 0.246475 0.229934 0.255279</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">O O O O C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.270935 -0.254700 -0.250597 -0.248487 0.210339 0.207479 0.171657 0.340827 0.296134 -0.055846 -0.002694 -0.143177</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.21511012e-01 6.37760974e-01 1.97788987e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.37117145e+02 4.38545521e-01 9.19748868e+01 1.04466777e+01 -7.27508890e-01 7.46069760e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-39.2055 -10.5010 -0.0006 -0.0001 0.0003 1.7019 6.4161 16.8842 22.7251</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">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="66">-39.2035 16.4258 22.6882 42.5547 65.5288 120.3280 142.0654 176.3313 180.0610 186.3146 262.7103 286.2212 366.5015 393.5685 397.2259 433.8458 483.5857 565.5792 575.7751 611.9881 631.8847 773.9348 784.5409 792.6190 861.1234 918.7164 949.9572 979.8204 990.2773 1008.1065 1012.4618 1036.7641 1043.0232 1053.7837 1110.3443 1115.0670 1202.4169 1205.6900 1246.0132 1288.4603 1352.2636 1379.7853 1387.0433 1397.5333 1416.0854 1453.0350 1453.6823 1453.9625 1456.2211 1457.1271 1472.6620 1609.9600 1653.6948 1654.2950 2991.0123 3008.9537 3011.4550 3020.8341 3074.8568 3078.8215 3089.4647 3096.8285 3099.7214 3104.7230 3144.6839 3216.8662</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">1.0407 4.2536 7.3636 3.9745 4.5088 4.1550 4.8081 1.1032 2.6362 5.9557 2.5109 3.0976 2.7675 3.4344 3.2504 3.4460 3.7480 3.0180 3.9831 4.4690 1.5379 2.6277 2.1569 4.9382 4.0199 4.8919 2.0213 1.8433 1.3177 1.7498 1.8799 2.3756 1.6759 1.5023 2.2778 5.2445 1.1278 3.3117 1.0940 3.3378 1.3455 1.4084 1.4580 1.1664 1.2507 1.0659 1.0740 1.0478 1.0723 1.0510 1.0617 11.3169 6.6664 6.6536 1.0362 1.0371 1.0573 1.0606 1.0971 1.1058 1.1050 1.0973 1.1006 1.0621 1.1009 1.1157</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0009 0.0007 0.0022 0.0042 0.0114 0.0354 0.0572 0.0202 0.0504 0.1218 0.1021 0.1495 0.2190 0.3134 0.3022 0.3822 0.5164 0.5688 0.7780 0.9862 0.3618 0.9273 0.7822 1.8279 1.7563 2.4327 1.0747 1.0426 0.7613 1.0478 1.1354 1.5045 1.0742 0.9829 1.6545 3.8420 0.9607 2.8365 1.0007 3.2648 1.4496 1.5798 1.6527 1.3422 1.4776 1.3260 1.3371 1.3051 1.3397 1.3148 1.3566 17.2826 10.7412 10.7283 5.4615 5.5320 5.6493 5.7025 6.1115 6.1759 6.2141 6.2004 6.2304 6.0318 6.4146 6.8021</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">1.1049 1.1706 1.7522 0.6802 2.2405 2.3958 6.1857 1.2710 10.0473 1.9563 7.6384 4.6560 1.8502 1.2431 4.4460 18.1523 4.1482 2.7644 4.6363 3.4803 9.9767 10.5007 11.5325 4.1108 6.9772 69.2736 24.3651 22.3311 58.0253 11.4652 61.1815 40.6660 9.4235 6.4634 42.4893 468.1379 9.5999 317.0710 2.8796 95.1582 0.3209 24.7321 29.0293 22.9538 10.7048 34.7045 4.9652 19.8414 16.7254 19.1390 35.8958 151.7245 128.2110 82.4209 15.4698 1.5647 3.3636 29.1459 14.7139 11.5951 24.3053 8.2806 25.6868 3.8344 10.3916 5.2969</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.02 -0.26 0.30 -0.46 0.56 0.24 0.11 -0.20 -0.38 0.25 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.15 -0.04 0.07 0.00 0.07 -0.07 -0.16 -0.03 -0.13 -0.03 -0.01 0.06 0.15 0.01 0.03 0.08 0.04 -0.01 -0.02 0.05 -0.02 -0.01 -0.06 -0.02 -0.05 0.00 0.07 0.20 -0.12 0.04 -0.13 0.10 -0.09 -0.19 0.02 0.04 0.21 -0.05 0.11 0.16 0.02 0.02 0.09 0.05 -0.02 0.05 -0.14 0.18 0.24 0.10 0.04 0.36 0.02 0.05 0.19 -0.14 0.06 -0.15 -0.15 0.10 -0.10 -0.12 0.00 -0.19 0.10 -0.10 -0.20 0.13 -0.15 -0.34 -0.06 -0.06 0.09 -0.05 -0.21 0.14 0.07 -0.01 -0.06 0.24 0.31 -0.21 0.01 -0.11 0.11 -0.02 -0.18 0.13 -0.02 -0.01 -0.01 -0.10 0.04 -0.03 0.10 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