<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.52434"
                        y3="1.53672"
                        z3="2.01952"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.39128"
                        y3="-0.16963"
                        z3="-0.45826"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.56992"
                        y3="1.93426"
                        z3="0.35214"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.1665"
                        y3="-0.63355"
                        z3="0.30573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.45902"
                        y3="0.67097"
                        z3="0.87918"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.65935"
                        y3="-0.72935"
                        z3="1.47024"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.54041"
                        y3="1.07954"
                        z3="-0.13585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.8984"
                        y3="-1.77891"
                        z3="0.38104"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.73702"
                        y3="-0.00007"
                        z3="-1.20443"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0324"
                        y3="-1.36383"
                        z3="-0.56504"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.06043"
                        y3="0.90427"
                        z3="0.25428"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.70407"
                        y3="-0.06458"
                        z3="-1.0950"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.78986"
                        y3="-0.24773"
                        z3="-0.04351"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.18022"
                        y3="-0.30683"
                        z3="-0.68008"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.52212"
                        y3="-0.68464"
                        z3="2.16901"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.78795"
                        y3="-1.00475"
                        z3="2.09519"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.29921"
                        y3="2.05265"
                        z3="-0.60207"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.48576"
                        y3="1.2439"
                        z3="0.42363"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.1280"
                        y3="-2.75444"
                        z3="0.84855"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.96197"
                        y3="-1.9262"
                        z3="-0.19994"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.82626"
                        y3="-0.07424"
                        z3="-1.83349"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.56054"
                        y3="0.29025"
                        z3="-1.88322"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.16461"
                        y3="-2.12888"
                        z3="-1.35287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.99094"
                        y3="-1.32353"
                        z3="-0.01292"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.17147"
                        y3="2.43636"
                        z3="1.8149"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.65168"
                        y3="-0.89608"
                        z3="-1.82109"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.77103"
                        y3="0.90914"
                        z3="-1.61166"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.60706"
                        y3="-1.17326"
                        z3="0.54227"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.73536"
                        y3="0.57967"
                        z3="0.69609"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.27932"
                        y3="-1.14021"
                        z3="-1.40246"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.45591"
                        y3="0.64528"
                        z3="-1.16801"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.19552"
                        y3="0.04941"
                        z3="1.00542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
               </bondArray>
               <formula concise="C10H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26337.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=000249506.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 25 11 12 11 14 32 6 7 11 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 26 27 14 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4332 0.9878 1.3657 1.4628 1.2115 1.4322 0.9782 1.5331 1.5384 1.5495 1.5314 1.1111 1.1071 1.5317 1.1057 1.1107 1.5341 1.1059 1.1118 1.5349 1.1094 1.106 1.1061 1.1069 1.5225 1.1051 1.1043 1.5303 1.1105 1.1111 1.1073 1.1048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 11 14 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 2 2 2 13 13 26 12 12 12 14 14 28 4 4 4 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">25 12 32 6 7 11 7 11 11 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 5 5 13 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">111.6574 117.8705 110.7019 103.8299 109.4204 105.7271 113.8981 114.2646 109.1714 111.8515 107.8881 109.9977 110.7115 110.7242 105.4361 111.3055 111.0151 107.772 110.7433 110.2709 105.5353 111.6288 109.6529 109.3288 110.2385 109.6444 106.1961 111.1211 109.7146 109.799 109.5604 110.2187 106.31 110.7971 109.9056 110.021 109.9283 110.0036 106.078 122.5874 112.9895 124.4057 109.3146 100.9185 108.7463 113.3933 112.7008 111.0325 111.426 110.3138 109.5812 109.6822 110.501 105.1551 110.374 102.4575 109.1918 112.4419 112.1571 109.7638</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">25 25 25 12 12 11 11 11 32 32 32 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">5 5 5 11 11 12 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">6 7 11 3 5 13 26 27 13 30 31 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">164.6336 -73.4173 44.0361 1.4755 -179.9831 77.2244 -163.0343 -46.1969 -61.3358 178.7247 62.3928 168.7169 46.7231 -67.8018 49.7952 -72.1985 173.2765 -76.6271 161.3791 46.8541 -166.4472 69.699 -45.4155 -50.7608 -174.6146 70.2709 78.2844 -45.5694 -160.6839 154.4334 -27.0561 40.8966 -140.593 -87.9459 90.5645 -52.4775 -174.9403 69.0109 67.882 -54.5808 -170.6296 -175.5479 61.9893 -54.0595 54.3532 -66.9578 176.5506 178.3611 57.05 -59.4416 -65.2038 173.4852 56.9936 56.9782 178.6664 -64.8824 179.1047 -59.207 57.2442 -64.3273 57.361 173.8121 -57.9803 -179.6552 63.8905 63.4211 -58.2539 -174.7082 -179.9338 58.3913 -58.063 173.4887 51.4109 -63.902 61.7544 -60.3234 -175.6363 -65.4633 172.459 57.146 -173.3069 -59.5813 64.6969 -50.8649 62.8606 -172.8611 64.6138 178.3393 -57.3824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6708 LenP2D= 22417.</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= 176 RedAO= T EigKep= 1.80D-03 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 12 out of a maximum of 191</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="90">0.00092 0.00355 0.00431 0.00493 0.00546 0.00630 0.00699 0.01045 0.01264 0.01827 0.02112 0.02177 0.03557 0.03691 0.03820 0.04085 0.04364 0.04616 0.04774 0.04786 0.04856 0.04934 0.05013 0.05293 0.05472 0.05545 0.05798 0.05893 0.06372 0.07088 0.07982 0.08025 0.08080 0.08140 0.08187 0.08560 0.08773 0.08905 0.09497 0.11641 0.11799 0.12028 0.12044 0.12270 0.13597 0.13923 0.14232 0.16049 0.16181 0.16428 0.16952 0.20781 0.21210 0.21750 0.22518 0.24437 0.25930 0.27139 0.27351 0.28061 0.28078 0.28580 0.28958 0.29553 0.29831 0.30330 0.30706 0.32443 0.32498 0.32548 0.32589 0.32803 0.32891 0.32915 0.32954 0.32989 0.33025 0.33055 0.33103 0.33131 0.33176 0.33254 0.33459 0.37400 0.41020 0.41888 0.50094 0.50765 0.51810 0.88935</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49355857D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00040364 0.00000010</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.78445 1.88391 2.61441 2.83439 2.38139 2.77530 1.87221 2.92971 2.95151 2.91462 2.92238 2.09275 2.08960 2.92206 2.09279 2.09254 2.92383 2.09246 2.08848 2.92238 2.09200 2.09211 2.09179 2.09778 2.90013 2.08299 2.08838 2.91698 2.08846 2.09193 2.08548 2.10137 1.87915 2.03069 1.90281 1.84995 1.89691 1.85966 1.93592 1.99786 1.91838 2.00856 1.82837 1.90895 1.91122 1.93805 1.86003 1.99381 1.91405 1.82960 1.94176 1.91306 1.86398 1.94864 1.89642 1.91700 1.92308 1.90688 1.87018 1.93507 1.92348 1.90104 1.90914 1.92608 1.86787 1.93598 1.92083 1.91046 1.92344 1.90515 1.86659 2.14762 1.99731 2.13761 1.93427 1.80646 1.89248 1.95415 1.94479 1.92619 1.94400 1.91844 1.90265 1.90037 1.91308 1.88434 1.95585 1.81755 1.93712 1.93389 1.92571 1.89019 2.50701 -1.69438 0.37209 0.01117 3.11496 1.46551 -2.71994 -0.67427 -1.09147 3.10045 1.07021 2.86994 0.77032 -1.21777 0.81398 -1.28565 3.00945 -1.36894 2.81462 0.82653 -2.86791 1.22195 -0.77360 -0.84076 -3.03408 1.25355 1.38625 -0.80707 -2.80262 2.91391 -0.26524 0.87517 -2.30398 -1.31696 1.78708 -0.89503 -3.01951 1.22306 1.15847 -0.96601 -3.00663 -3.07540 1.08331 -0.95731 0.94707 -1.16927 3.06971 3.12575 1.00941 -1.03479 -1.09986 3.06699 1.02279 0.96745 3.10063 -1.13587 3.07646 -1.07354 0.97314 -1.15650 0.97669 3.02336 -0.99426 -3.12592 1.11221 1.13051 -1.00116 -3.04621 -3.10214 1.04938 -0.99567 3.08901 0.98121 -1.08099 1.08171 -1.02608 -3.08828 -1.08508 3.09030 1.02811 -3.09998 -1.07811 1.01516 -0.98162 1.04025 3.13352 1.07613 3.09799 -1.09193</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00004 0.00002 0.00004 0.00002 0.00005 0.00004 0.00001 -0.00001 0.00001 -0.00009 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00009 0.00000 0.00004 -0.00001 0.00000 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00005 0.00003 0.00007 -0.00005 -0.00005 0.00024 0.00021 0.00020 0.00004 0.00004 0.00005 -0.00001 -0.00002 -0.00006 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 -0.00008 -0.00001 -0.00002 -0.00006 -0.00007 -0.00008 -0.00011 -0.00005 -0.00006 -0.00010 -0.00024 -0.00023 -0.00017 -0.00016 -0.00018 -0.00018 0.00009 0.00011 0.00011 0.00011 0.00013 0.00013 0.00009 0.00012 0.00012 0.00006 0.00008 0.00007 0.00007 0.00008 0.00007 0.00011 0.00012 0.00011 -0.00009 -0.00011 -0.00011 -0.00013 -0.00014 -0.00014 -0.00012 -0.00014 -0.00014 0.00002 0.00005 0.00004 0.00001 0.00005 0.00004 0.00002 0.00005 0.00004 0.00002 0.00009 -0.00002 0.00006 0.00012 0.00002 0.00005 0.00011 0.00001 -0.00010 -0.00012 -0.00009 -0.00016 -0.00018 -0.00014 -0.00009 -0.00010 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">-0.00002 -0.00004 0.00002 -0.00006 -0.00005 0.00006 -0.00003 0.00006 -0.00009 -0.00012 0.00000 -0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00004 0.00002 0.00006 -0.00004 -0.00015 0.00003 -0.00015 0.00023 -0.00008 0.00003 0.00001 0.00007 -0.00002 0.00000 0.00002 0.00003 0.00005 -0.00001 -0.00006 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00004 0.00015 -0.00007 -0.00002 -0.00006 -0.00001 0.00000 -0.00004 0.00003 0.00003 0.00002 0.00002 -0.00005 0.00007 -0.00004 -0.00005 -0.00002 -0.00002 0.00005 -0.00058 -0.00052 -0.00036 0.00013 0.00027 0.00017 0.00013 0.00009 0.00018 0.00019 0.00017 0.00009 0.00002 0.00001 0.00008 0.00001 0.00000 -0.00014 -0.00020 -0.00022 -0.00009 -0.00011 -0.00012 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 -0.00004 0.00025 0.00039 0.00035 0.00049 0.00024 0.00038 -0.00006 -0.00008 -0.00004 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00002 -0.00009 -0.00007 -0.00006 -0.00004 -0.00002 -0.00002 -0.00012 -0.00010 -0.00010 0.00002 -0.00001 -0.00003 0.00007 0.00004 0.00003 0.00001 -0.00002 -0.00003 0.00010 0.00012 0.00016 0.00007 0.00010 0.00013 0.00003 0.00006 0.00010 -0.00017 -0.00018 -0.00016 -0.00014 -0.00015 -0.00013 -0.00009 -0.00010 -0.00008 -0.00016 -0.00017 -0.00013 -0.00014 -0.00016 -0.00011 -0.00017 -0.00019 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00010 -0.00002 0.00005 -0.00008 -0.00021 -0.00001 -0.00003 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00005 0.00005 0.00001 0.00000 -0.00001 -0.00014 0.00003 -0.00015 0.00024 -0.00007 0.00004 0.00003 0.00007 -0.00007 0.00002 -0.00001 0.00003 0.00004 0.00001 -0.00008 0.00001 0.00005 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00006 -0.00002 -0.00001 -0.00001 0.00004 -0.00006 0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00015 -0.00009 -0.00001 -0.00007 0.00002 0.00000 -0.00013 0.00003 0.00006 0.00001 0.00001 0.00002 0.00006 -0.00005 -0.00007 -0.00001 0.00001 0.00006 -0.00053 -0.00050 -0.00029 0.00007 0.00022 0.00040 0.00034 0.00029 0.00022 0.00023 0.00022 0.00007 0.00000 -0.00005 0.00007 -0.00001 -0.00006 -0.00018 -0.00025 -0.00030 -0.00010 -0.00013 -0.00018 -0.00009 -0.00012 -0.00016 -0.00007 -0.00010 -0.00014 0.00001 0.00016 0.00018 0.00033 0.00005 0.00020 0.00003 0.00003 0.00007 0.00008 0.00008 0.00012 0.00010 0.00010 0.00014 -0.00002 0.00001 0.00000 0.00002 0.00006 0.00005 -0.00001 0.00002 0.00001 -0.00007 -0.00011 -0.00013 -0.00006 -0.00010 -0.00011 -0.00011 -0.00015 -0.00017 0.00011 0.00017 0.00020 0.00008 0.00014 0.00017 0.00005 0.00011 0.00014 -0.00015 -0.00010 -0.00017 -0.00008 -0.00003 -0.00011 -0.00004 0.00001 -0.00007 -0.00026 -0.00029 -0.00021 -0.00030 -0.00033 -0.00025 -0.00026 -0.00030 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.78447 1.88389 2.61447 2.83435 2.38139 2.77541 1.87219 2.92976 2.95144 2.91441 2.92237 2.09272 2.08961 2.92211 2.09277 2.09252 2.92385 2.09247 2.08849 2.92238 2.09199 2.09211 2.09180 2.09776 2.90011 2.08300 2.08837 2.91700 2.08844 2.09190 2.08548 2.10134 1.87920 2.03074 1.90282 1.84995 1.89690 1.85952 1.93595 1.99771 1.91862 2.00849 1.82841 1.90898 1.91129 1.93798 1.86004 1.99380 1.91408 1.82964 1.94177 1.91299 1.86399 1.94869 1.89642 1.91700 1.92305 1.90688 1.87015 1.93507 1.92347 1.90110 1.90912 1.92607 1.86786 1.93601 1.92077 1.91051 1.92342 1.90515 1.86658 2.14761 1.99728 2.13765 1.93442 1.80637 1.89248 1.95408 1.94481 1.92619 1.94387 1.91847 1.90272 1.90038 1.91310 1.88436 1.95591 1.81750 1.93705 1.93389 1.92572 1.89025 2.50648 -1.69487 0.37180 0.01124 3.11519 1.46591 -2.71960 -0.67398 -1.09125 3.10068 1.07044 2.87002 0.77031 -1.21783 0.81405 -1.28565 3.00939 -1.36911 2.81437 0.82623 -2.86801 1.22182 -0.77377 -0.84085 -3.03420 1.25339 1.38618 -0.80716 -2.80276 2.91392 -0.26508 0.87535 -2.30365 -1.31690 1.78728 -0.89500 -3.01948 1.22313 1.15855 -0.96593 -3.00650 -3.07530 1.08341 -0.95717 0.94704 -1.16926 3.06971 3.12578 1.00947 -1.03474 -1.09987 3.06701 1.02280 0.96738 3.10052 -1.13600 3.07640 -1.07364 0.97302 -1.15661 0.97653 3.02320 -0.99414 -3.12575 1.11242 1.13059 -1.00102 -3.04604 -3.10209 1.04949 -0.99553 3.08886 0.98111 -1.08116 1.08163 -1.02612 -3.08839 -1.08513 3.09031 1.02804 -3.10023 -1.07840 1.01494 -0.98191 1.03992 3.13327 1.07587 3.09769 -1.09214</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">0.000051 0.000008 0.001479 0.000404</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.783265e-08</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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">5 25 11 12 11 14 32 6 7 11 8 15 16 9 17 18 10 19 20 10 21 22 23 24 13 26 27 14 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4735 0.9969 1.3835 1.4999 1.2602 1.4686 0.9907 1.5503 1.5619 1.5424 1.5465 1.1074 1.1058 1.5463 1.1075 1.1073 1.5472 1.1073 1.1052 1.5465 1.107 1.1071 1.1069 1.1101 1.5347 1.1023 1.1051 1.5436 1.1052 1.107 1.1036 1.112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">5 11 14 1 1 1 6 6 7 5 5 5 8 8 15 5 5 5 9 9 17 6 6 6 10 10 19 7 7 7 10 10 21 8 8 8 9 9 23 2 2 3 2 2 2 13 13 26 12 12 12 14 14 28 4 4 4 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">25 12 32 6 7 11 7 11 11 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 10 21 22 21 22 22 9 23 24 23 24 24 3 5 5 13 26 27 26 27 27 14 28 29 28 29 29 13 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">107.6676 116.3497 109.0228 105.9945 108.6849 106.5504 110.92 114.4688 109.9151 115.0822 104.758 109.3746 109.5048 111.0421 106.5718 114.2367 109.667 104.8282 111.2548 109.6105 106.7984 111.6489 108.6566 109.8361 110.1841 109.256 107.1536 110.8715 110.2074 108.9215 109.3857 110.3565 107.0213 110.9234 110.0554 109.4613 110.205 109.1569 106.9479 123.0495 114.4372 122.4762 110.8257 103.5024 108.4314 111.9646 111.4284 110.3625 111.3833 109.9184 109.0141 108.8831 109.6115 107.9649 112.062 104.1381 110.9889 110.804 110.3349 108.3</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">25 25 25 12 12 11 11 11 32 32 32 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 1 1 6 6 7 7 5 5 5 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 12 12 12 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 2 2 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">5 5 5 11 11 12 12 12 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">6 7 11 3 5 13 26 27 13 30 31 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 3 2 3 2 3 10 19 20 10 19 20 10 19 20 10 21 22 10 21 22 10 21 22 9 23 24 9 23 24 9 23 24 8 23 24 8 23 24 8 23 24 14 28 29 14 28 29 14 28 29 4 30 31 4 30 31 4 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">143.6413 -97.0807 21.3189 0.6401 178.4743 83.9675 -155.8411 -38.633 -62.5363 177.6427 61.3187 164.4357 44.1359 -69.7732 46.6377 -73.6621 172.4288 -78.4343 161.266 47.3568 -164.3193 70.0129 -44.3239 -48.172 -173.8399 71.8233 79.4264 -46.2415 -160.5783 166.9547 -15.1971 50.1435 -132.0083 -75.4561 102.3921 -51.2812 -173.0051 70.0764 66.3755 -55.3484 -172.2669 -176.2072 62.0689 -54.8497 54.2629 -66.9943 175.8815 179.0924 57.8352 -59.289 -63.0172 175.7256 58.6014 55.4308 177.6533 -65.0807 176.2683 -61.5093 55.7567 -66.2625 55.96 173.226 -56.9667 -179.102 63.7251 64.7732 -57.3621 -174.535 -177.7396 60.1251 -57.0477 176.9871 56.2191 -61.936 61.9777 -58.7903 -176.9455 -62.1707 177.0613 58.9061 -177.6155 -61.7712 58.1643 -56.2424 59.6019 179.5374 61.6575 177.5017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.524342"
                                 y3="1.536724"
                                 z3="2.019518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.391275"
                                 y3="-0.169627"
                                 z3="-0.458263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.569917"
                                 y3="1.934255"
                                 z3="0.352138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.166495"
                                 y3="-0.633545"
                                 z3="0.305727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.459021"
                                 y3="0.670965"
                                 z3="0.879179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.659349"
                                 y3="-0.72935"
                                 z3="1.47024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.54041"
                                 y3="1.07954"
                                 z3="-0.13585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.898397"
                                 y3="-1.778912"
                                 z3="0.381044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.737021"
                                 y3="-0.000074"
                                 z3="-1.204433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0324"
                                 y3="-1.36383"
                                 z3="-0.565039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.060428"
                                 y3="0.904271"
                                 z3="0.25428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.704066"
                                 y3="-0.064582"
                                 z3="-1.0950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.789864"
                                 y3="-0.24773"
                                 z3="-0.043513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.180217"
                                 y3="-0.306834"
                                 z3="-0.680083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.522118"
                                 y3="-0.684639"
                                 z3="2.16901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.787947"
                                 y3="-1.004746"
                                 z3="2.095195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.299207"
                                 y3="2.052652"
                                 z3="-0.602065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.485764"
                                 y3="1.243899"
                                 z3="0.423634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.128002"
                                 y3="-2.754438"
                                 z3="0.848554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.961968"
                                 y3="-1.926197"
                                 z3="-0.199942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.826262"
                                 y3="-0.074242"
                                 z3="-1.833487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.56054"
                                 y3="0.290251"
                                 z3="-1.883215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.164613"
                                 y3="-2.128884"
                                 z3="-1.352866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.990937"
                                 y3="-1.323526"
                                 z3="-0.012916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.171473"
                                 y3="2.436364"
                                 z3="1.814901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.65168"
                                 y3="-0.896081"
                                 z3="-1.821092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.771033"
                                 y3="0.909137"
                                 z3="-1.611655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.607061"
                                 y3="-1.173259"
                                 z3="0.542266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.735357"
                                 y3="0.579669"
                                 z3="0.696091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.279315"
                                 y3="-1.140214"
                                 z3="-1.402462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.455906"
                                 y3="0.645275"
                                 z3="-1.168014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.195515"
                                 y3="0.049409"
                                 z3="1.005419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.566598 0.000000 2.706309 2.261633 0.000000 7.239782 4.858151 5.265385 0.000000 1.433241 2.432887 2.447501 6.777024 0.000000 2.335599 2.870100 3.648914 6.925129 1.533091 0.000000 2.426319 3.202990 3.262331 7.907341 1.538382 2.574466 0.000000 3.717251 2.921786 4.458814 7.157530 2.538324 1.531363 2.974913 0.000000 3.771763 3.220521 4.135261 8.071396 2.534762 2.974407 1.531696 2.526122 0.000000 4.167420 3.627544 4.969433 8.277284 2.949861 2.535783 2.529094 1.534056 1.534895 0.000000 2.378888 1.365654 1.211519 5.448692 1.549514 2.589175 2.516591 3.254792 3.179596 3.827295 0.000000 4.763089 1.462836 2.715852 3.778117 3.800465 4.281931 4.499396 4.253866 4.442903 4.939941 2.423360 0.000000 5.104189 2.435436 3.137796 2.432940 4.443915 4.724289 5.493814 4.950208 5.652922 5.951170 3.088681 1.522539 0.000000 6.574842 3.797909 4.372897 1.432238 5.931981 6.237222 6.883680 6.343702 6.943862 7.290564 4.508090 2.522333 1.530293 0.000000 2.439746 3.956723 4.440756 7.911334 2.152092 1.111148 2.902592 2.187072 3.448903 2.862990 3.500106 5.375766 5.770901 7.292555 0.000000 2.647088 2.933963 3.676924 6.228593 2.176475 1.107137 3.520360 2.184204 3.961793 3.499051 2.750018 4.155885 4.236493 5.733402 1.765012 0.000000 2.781959 3.492549 3.025953 7.986016 2.192956 3.527521 1.105659 3.975932 2.183624 3.494466 2.657863 4.555421 5.612698 6.896100 3.901449 4.348195 0.000000 2.545539 4.219861 4.114639 8.854393 2.154869 2.885288 1.110734 3.414518 2.181442 2.825467 3.446296 5.563516 6.467356 7.898749 2.773844 3.889568 1.764669 0.000000 4.488834 3.838721 5.432222 7.615940 3.490252 2.169588 3.979764 1.105864 3.488865 2.179443 4.244311 5.069267 5.591491 6.936939 2.486564 2.532051 5.024114 4.243910 0.000000 4.151396 2.232383 4.189815 6.283686 2.856014 2.169860 3.395592 1.111817 2.805310 2.176291 3.005103 3.372607 4.113145 5.412480 3.096364 2.479316 4.216770 4.099744 1.773404 0.000000 4.187125 2.611094 3.814799 7.334010 2.837033 3.372186 2.173291 2.795577 1.109365 2.174113 2.904209 3.606754 4.954061 6.120640 4.108136 4.168750 2.502750 3.096133 3.803662 2.616335 0.000000 4.575054 4.225969 4.975965 9.044667 3.491725 3.987452 2.171849 3.488699 1.105991 2.180024 4.146889 5.335098 6.633367 7.856421 4.295260 5.019167 2.517611 2.497316 4.334150 3.807706 1.772864 0.000000 5.244058 4.157324 5.776058 8.625215 3.966135 3.492054 3.487799 2.175368 2.176396 1.106101 4.628057 5.294513 6.380356 7.597304 3.860344 4.336053 4.335651 3.825540 2.512395 2.494386 2.498746 2.508036 0.000000 4.289045 4.553416 5.616742 9.188915 3.344313 2.826500 2.809603 2.177454 2.177968 1.106913 4.525856 5.932024 6.865678 8.261146 2.706734 3.847713 3.821992 2.652819 2.502032 3.094001 3.092088 2.507496 1.768298 0.000000 0.987794 3.794818 2.328997 7.202207 2.018636 3.221577 2.742333 4.511421 4.183724 4.854754 2.453012 4.794891 5.133250 6.510811 3.419107 3.473744 2.694577 2.951871 5.365930 4.809930 4.476899 4.897908 5.903291 5.042526 0.000000 5.545804 1.993404 3.728799 4.116577 4.407217 4.671571 4.931200 4.269876 4.521481 4.872070 3.237244 1.105145 2.208078 2.835950 5.778080 4.615289 5.078441 6.000970 4.986632 3.243520 3.573745 5.345884 4.993568 5.940651 5.682942 0.000000 4.943559 2.097088 2.519926 4.193493 4.085857 4.893898 4.560217 4.966002 4.616822 5.416157 2.614572 1.104330 2.198960 2.854922 5.938408 4.894085 4.346694 5.646980 5.888708 4.183461 3.735877 5.374238 5.801478 6.382872 4.767814 1.821242 0.000000 5.157012 2.630217 3.720584 2.626394 4.477465 4.388672 5.659629 4.548842 5.743390 5.750301 3.393312 2.173754 1.110476 2.172475 5.403103 3.737120 5.982262 6.555856 5.001476 3.722332 5.148436 6.787055 6.149550 6.623019 5.378317 2.564184 3.110417 0.000000 4.562066 2.718216 2.577273 2.744942 4.199365 4.650406 5.364300 5.209015 5.821942 6.215678 2.849031 2.164862 1.111114 2.183429 5.604374 4.108714 5.403862 6.262410 5.898455 4.555486 5.256875 6.809912 6.807652 7.026228 4.467927 3.112620 2.522729 1.764335 0.000000 7.249716 4.117087 5.127437 1.990405 6.435430 6.609762 7.282875 6.461653 7.111125 7.362911 5.075242 2.807744 2.204934 1.107327 7.695612 6.158661 7.356085 8.325567 6.980437 5.434599 6.212902 7.983776 7.509460 8.388177 7.270105 2.671950 3.245779 2.565052 3.121815 0.000000 6.835087 4.205834 4.367292 2.076591 6.259235 6.800465 7.085364 6.975201 7.221911 7.776555 4.742075 2.842860 2.199467 1.104804 7.848390 6.392894 6.923334 8.121688 7.679352 6.074783 6.358160 8.056113 8.111870 8.749833 6.616130 3.265880 2.734042 3.106501 2.537613 1.809453 0.000000 6.956794 5.027033 5.037418 0.978181 6.684693 6.914599 7.887218 7.352291 8.234745 8.494832 5.377726 4.076146 2.641156 1.999664 7.839300 6.172574 7.922616 8.782362 7.843473 6.578032 7.574961 9.223378 8.955345 9.344135 6.847726 4.630538 4.394916 2.899918 2.535594 2.837696 2.371896 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2240226 0.3374100 0.3111995</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.96803 -9.96690 -9.95106 -9.90784 -9.89675 -9.89045 -9.89032 -9.88614 -9.88104 -1.04312 -0.96311 -0.94197 -0.93554 -0.75819 -0.72959 -0.67793 -0.67553 -0.64194 -0.57908 -0.55957 -0.55593 -0.52403 -0.50213 -0.46861 -0.45849 -0.44801 -0.43928 -0.43281 -0.41615 -0.40321 -0.39007 -0.37993 -0.37153 -0.36369 -0.35298 -0.34798 -0.34128 -0.33723 -0.32998 -0.30746 -0.29805 -0.28513 -0.28037 -0.27481 -0.27097 -0.26386 -0.26056 -0.24409 -0.22098 -0.21547</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.04619 0.03561 0.04021 0.05787 0.08264 0.09505 0.10138 0.10388 0.11286 0.11941 0.12572 0.13012 0.13823 0.14022 0.15565 0.16567 0.16925 0.17386 0.17555 0.18181 0.18515 0.19028 0.19478 0.19578 0.20238 0.20951 0.21734 0.22584 0.22766 0.24241 0.24482 0.25393 0.27403 0.27904 0.29078 0.29655 0.30095 0.30953 0.31494 0.32722 0.33648 0.35000 0.35565 0.36333 0.37284 0.38584 0.39436 0.41493 0.43149 0.43191 0.44645 0.45492 0.46933 0.47722 0.48591 0.49739 0.52700 0.53131 0.54802 0.55943 0.59887 0.63061 0.64664 0.67012 0.68706 0.73302 0.75286 0.76568 0.79362 0.80102 0.82171 0.83915 0.84842 0.86924 0.87609 0.90972 0.92093 0.93207 0.94516 0.95819 0.96632 0.98772 1.00584 1.00902 1.04166 1.06387 1.06759 1.08088 1.09850 1.10938 1.11746 1.12969 1.15347 1.17684 1.18317 1.19966 1.25941 1.26351 1.29178 1.34601 1.38583 1.41651 1.44702 1.63357 1.69779 1.79481 1.81832 22.40235 22.46338 22.51321 22.55396 22.61122 22.62196 22.63782 22.66895 22.68568 22.68826 41.48620 41.51813 41.56088 41.58667</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.81380 -18.77285 -18.75887 -18.75113 -10.03092 -9.96803 -9.96690 -9.95106 -9.90784 -9.89675 -9.89045 -9.89032 -9.88614 -9.88104 -1.04312 -0.96311 -0.94197 -0.93554 -0.75819 -0.72959 -0.67793 -0.67553 -0.64194 -0.57908 -0.55957 -0.55593 -0.52403 -0.50213 -0.46861 -0.45849 -0.44801 -0.43928 -0.43281 -0.41615 -0.40321 -0.39007 -0.37993 -0.37153 -0.36369 -0.35298 -0.34798 -0.34128 -0.33723 -0.32998 -0.30746 -0.29805 -0.28513 -0.28037 -0.27481 -0.27097 -0.26386 -0.26056 -0.24409 -0.22098 -0.21547 -0.04619 0.03561 0.04021 0.05787 0.08264 0.09505 0.10138 0.10388 0.11286 0.11941 0.12572 0.13012 0.13823 0.14022 0.15565 0.16567 0.16925 0.17386 0.17555 0.18181 0.18515 0.19028 0.19478 0.19578 0.20238 0.20951 0.21734 0.22584 0.22766 0.24241 0.24482 0.25393 0.27403 0.27904 0.29078 0.29655 0.30095 0.30953 0.31494 0.32722 0.33648 0.35000 0.35565 0.36333 0.37284 0.38584 0.39436 0.41493 0.43149 0.43191 0.44645 0.45492 0.46933 0.47722 0.48591 0.49739 0.52700 0.53131 0.54802 0.55943 0.59887 0.63061 0.64664 0.67012 0.68706 0.73302 0.75286 0.76568 0.79362 0.80102 0.82171 0.83915 0.84842 0.86924 0.87609 0.90972 0.92093 0.93207 0.94516 0.95819 0.96632 0.98772 1.00584 1.00902 1.04166 1.06387 1.06759 1.08088 1.09850 1.10938 1.11746 1.12969 1.15347 1.17684 1.18317 1.19966 1.25941 1.26351 1.29178 1.34601 1.38583 1.41651 1.44702 1.63357 1.69779 1.79481 1.81832 22.40235 22.46338 22.51321 22.55396 22.61122 22.62196 22.63782 22.66895 22.68568 22.68826 41.48620 41.51813 41.56088 41.58667</array>
                     <matrix cols="176"
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                             rows="176">1.13228 0.85946 0.93845 0.92586 1.32013 1.02299 1.12036 0.50962 0.23600 0.39405 1.13233 0.85929 0.94652 0.88830 1.09475 1.18508 1.16719 0.28482 0.33562 0.35677 1.13243 0.85923 0.97049 0.83839 1.19135 1.10878 1.11591 0.35156 0.26286 0.39064 1.13230 0.85954 0.94491 0.88954 1.20704 1.18825 1.06541 0.44710 0.41006 0.27955 1.17443 0.81383 0.74478 0.49462 0.87106 0.85902 0.79776 0.00947 0.00396 -0.00570 1.17426 0.81416 0.72406 0.63729 0.93239 0.84870 0.89265 0.24317 0.06712 0.14805 1.17428 0.81414 0.72448 0.64126 0.88476 0.89890 0.88840 0.17169 0.17407 0.12913 1.17426 0.81426 0.72019 0.63441 0.90324 0.88971 0.87891 0.13738 0.14983 0.09593 1.17427 0.81426 0.72200 0.62497 0.92217 0.86066 0.88553 0.19246 0.05255 0.14392 1.17428 0.81427 0.72321 0.62521 0.88910 0.87857 0.89588 0.15000 0.10218 0.13735 1.17458 0.81378 0.80796 0.25414 0.89613 0.80909 0.76401 0.06521 0.10175 0.15524 1.17441 0.81414 0.74949 0.61616 0.71884 0.98623 0.88656 0.02795 0.20303 0.12600 1.17425 0.81423 0.72845 0.60413 0.86149 0.94048 0.88222 0.04584 0.17896 0.15666 1.17438 0.81426 0.74333 0.60468 0.80733 0.96157 0.82861 0.07199 0.24319 0.08983 0.50831 0.26165 0.51289 0.26968 0.51477 0.27287 0.50822 0.25648 0.51606 0.28700 0.50892 0.25375 0.51313 0.27612 0.51523 0.28394 0.51583 0.28006 0.51434 0.29521 0.48169 0.16956 0.51460 0.25973 0.51142 0.26108 0.50686 0.25906 0.50925 0.25428 0.51522 0.27125 0.51781 0.28755 0.49506 0.16827</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5317 0.2110 -2.1254</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2011</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.6612 -87.2591 -85.9330</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8963 2.2771 -0.9197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.3767 1.0253 2.3514 6.8963 2.2771 -0.9197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-74.7370 -2.8090 -35.6670 -11.4025 45.6889 -4.5586 25.0748 -7.9628 -6.4418 11.3530</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4047.5510 -679.9296 -608.3251 298.8184 165.0367 -3.1989 -39.3598 124.7498 -75.4626 -739.2368 -637.2264 -197.8008 -0.9105 18.4616 19.6975</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="-1.67869"
                                 y3="1.711257"
                                 z3="1.960697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.382684"
                                 y3="-0.067847"
                                 z3="-0.500285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.609364"
                                 y3="1.97399"
                                 z3="0.587473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.280779"
                                 y3="-0.75612"
                                 z3="0.193967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.49547"
                                 y3="0.732468"
                                 z3="0.874644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.741168"
                                 y3="-0.660598"
                                 z3="1.509101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.54229"
                                 y3="1.027173"
                                 z3="-0.246412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.974445"
                                 y3="-1.808749"
                                 z3="0.499716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.729594"
                                 y3="-0.12626"
                                 z3="-1.25909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.069652"
                                 y3="-1.448064"
                                 z3="-0.531951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.068238"
                                 y3="0.943334"
                                 z3="0.329304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.752932"
                                 y3="0.110855"
                                 z3="-1.083525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.830925"
                                 y3="-0.362567"
                                 z3="-0.099122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.242174"
                                 y3="-0.254232"
                                 z3="-0.715031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.644892"
                                 y3="-0.529795"
                                 z3="2.135669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.911151"
                                 y3="-0.901015"
                                 z3="2.199029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.282526"
                                 y3="1.97363"
                                 z3="-0.759446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.492589"
                                 y3="1.206002"
                                 z3="0.293146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.262155"
                                 y3="-2.719657"
                                 z3="1.059661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.033242"
                                 y3="-2.037062"
                                 z3="-0.032661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.808542"
                                 y3="-0.262723"
                                 z3="-1.857905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.538253"
                                 y3="0.14384"
                                 z3="-1.965334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.18542"
                                 y3="-2.269031"
                                 z3="-1.265369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.044752"
                                 y3="-1.337897"
                                 z3="-0.012958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.01569"
                                 y3="2.443019"
                                 z3="1.823547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.727137"
                                 y3="-0.507707"
                                 z3="-1.995508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.885053"
                                 y3="1.176389"
                                 z3="-1.3452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.644843"
                                 y3="-1.413986"
                                 z3="0.185975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.777568"
                                 y3="0.254546"
                                 z3="0.818361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.330916"
                                 y3="-0.897685"
                                 z3="-1.607217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.451735"
                                 y3="0.794736"
                                 z3="-1.018822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.290153"
                                 y3="-0.19854"
                                 z3="1.012848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.670274 0.000000 2.681411 2.324587 0.000000 7.592332 4.994701 5.424985 0.000000 1.473469 2.461381 2.460523 6.971138 0.000000 2.415272 2.983243 3.649035 7.144680 1.550334 0.000000 2.466801 3.133527 3.394813 8.035825 1.561874 2.563629 0.000000 3.822614 3.096255 4.581799 7.337560 2.613000 1.546456 2.986906 0.000000 3.853297 3.203977 4.355398 8.165425 2.610229 2.987539 1.546288 2.548415 0.000000 4.257861 3.718148 5.147691 8.410436 3.035008 2.559466 2.546849 1.547227 1.546459 0.000000 2.417583 1.383487 1.260178 5.614129 1.542353 2.600618 2.541537 3.352107 3.278695 3.933069 0.000000 4.858458 1.499895 2.751592 3.850887 3.843559 4.418777 4.470943 4.481615 4.492225 5.098213 2.450667 0.000000 5.374033 2.498334 3.296398 2.498514 4.567824 4.855846 5.551982 5.053872 5.685133 6.015185 3.208437 1.534681 0.000000 6.788174 3.869951 4.456322 1.468628 6.034999 6.396271 6.920301 6.522153 6.994135 7.410908 4.593959 2.542716 1.543602 0.000000 2.446727 4.040775 4.388169 8.163191 2.122418 1.107435 2.847628 2.182100 3.419708 2.853040 3.474508 5.487668 5.916656 7.458827 0.000000 2.733109 3.107165 3.629702 6.510090 2.182588 1.105771 3.515495 2.200508 3.983161 3.523726 2.758260 4.346997 4.424314 5.955404 1.774169 0.000000 2.798684 3.367215 3.190176 8.097167 2.197769 3.518314 1.107457 3.998348 2.204326 3.518424 2.673941 4.456443 5.660497 6.894713 3.844493 4.347048 0.000000 2.515201 4.155715 4.183594 8.990648 2.133274 2.833764 1.107326 3.381738 2.183237 2.811357 3.434601 5.532636 6.526952 7.935696 2.669545 3.838715 1.778048 0.000000 4.559090 4.057179 5.522582 7.842242 3.541074 2.170978 3.977818 1.107280 3.510102 2.191399 4.331766 5.359662 5.730455 7.178729 2.469773 2.535908 5.033538 4.184771 0.000000 4.294179 2.470086 4.378500 6.446629 2.950788 2.184683 3.422346 1.105177 2.834238 2.177884 3.153571 3.671597 4.211904 5.610181 3.093691 2.507179 4.263165 4.083136 1.780261 0.000000 4.300603 2.585068 4.102320 7.396762 2.924934 3.391102 2.190691 2.824198 1.107040 2.180272 3.044193 3.663785 4.962654 6.157710 4.088941 4.203741 2.536247 3.101643 3.841156 2.660993 0.000000 4.618278 4.191053 5.202788 9.124025 3.547523 3.993536 2.174146 3.512061 1.107097 2.192790 4.236220 5.364263 6.656246 7.890296 4.250894 5.033419 2.525697 2.496198 4.356447 3.842739 1.780094 0.000000 5.340453 4.261682 5.986372 8.723250 4.055192 3.517187 3.509537 2.189486 2.190727 1.106929 4.751747 5.484911 6.418033 7.715663 3.858001 4.364152 4.367076 3.820887 2.541898 2.491034 2.504430 2.537004 0.000000 4.334848 4.631706 5.743684 9.345952 3.401924 2.842868 2.811663 2.184195 2.179576 1.110095 4.597154 6.071090 6.945043 8.386918 2.688724 3.860467 3.824773 2.621069 2.497484 3.091669 3.092000 2.502770 1.781571 0.000000 0.996923 3.695957 2.094915 7.248141 2.014099 3.202755 2.935960 4.555136 4.363636 4.990758 2.319371 4.642772 5.134629 6.431538 3.404312 3.366672 2.914971 3.163443 5.365671 4.849427 4.637105 5.099526 6.037595 5.181051 0.000000 5.672303 2.058330 3.752337 4.181373 4.490101 4.933032 4.862428 4.649792 4.533240 5.102495 3.276224 1.102269 2.199021 2.833599 6.015127 4.970855 4.874657 5.951494 5.490103 3.716368 3.546826 5.305634 5.269591 6.159093 5.551132 0.000000 4.890328 2.125822 2.449240 4.199355 4.068503 4.966995 4.564096 5.216367 4.795756 5.665530 2.583336 1.105121 2.194486 2.828394 5.962207 4.969500 4.283389 5.621752 6.177529 4.534917 3.997068 5.555445 6.130823 6.577164 4.478797 1.812186 0.000000 5.622253 2.720369 3.972752 2.716802 4.714204 4.642774 5.749136 4.646729 5.712357 5.759516 3.596986 2.175379 1.105165 2.169864 5.706522 4.118327 6.053819 6.674121 5.152352 3.736888 5.033437 6.729459 6.068729 6.692985 5.563958 2.534245 3.103518 0.000000 4.825472 2.752859 2.776851 2.770809 4.300050 4.661929 5.480108 5.190408 5.898275 6.237964 2.968538 2.165108 1.107000 2.180646 5.635029 4.104658 5.572188 6.363646 5.856869 4.527469 5.335013 6.902956 6.802029 7.054857 4.493175 3.098757 2.515427 1.789281 0.000000 7.460024 4.183595 5.187787 2.041211 6.539405 6.829192 7.266212 6.710200 7.111054 7.498501 5.147040 2.817340 2.193326 1.103586 7.925051 6.478178 7.259531 8.321305 7.341690 5.705401 6.177294 7.945870 7.648056 8.537404 7.177510 2.661300 3.217559 2.514945 3.102250 0.000000 6.877475 4.191671 4.328352 2.136195 6.241661 6.845469 7.040385 7.097878 7.244131 7.863743 4.719076 2.784854 2.193678 1.111998 7.878280 6.480022 6.841589 8.062424 7.857950 6.251125 6.404165 8.072140 8.232472 8.817606 6.378764 3.173910 2.615346 3.097556 2.543596 1.795855 0.000000 7.287696 5.137110 5.177896 0.990732 6.850588 7.063939 8.027158 7.458582 8.335662 8.592674 5.521182 4.123400 2.703920 2.021614 8.020934 6.352690 8.074949 8.923411 7.962134 6.667726 7.657467 9.323493 9.017347 9.459961 6.884672 4.673422 4.364117 3.026333 2.560507 2.876400 2.411892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1643646 0.3251312 0.2971906</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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6678 LenP2D= 22226.</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= 176 RedAO= T EigKep= 1.87D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 171 171 171 171 172 MxSgAt= 32 MxSgA2= 32.</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">-691.514254305608</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.639935813779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125681508171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.781130338968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141194525190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.882887406244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.898242932725</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.766692568526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.883805162282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.873502194044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.106809625519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874112687092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000610493047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874330861731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218174639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874355611679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024749948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874397654158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042042479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874397914131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874397949989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874398134610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000184621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874398165458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874398166104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874398166152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.874398166180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-691.874398166</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">6.891852658757e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.582727996625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.219350025046e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.09196118e-01 8.29972714e-02 -8.36215138e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004827185 0.014215809 0.025858315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012075626 -0.013471310 -0.002443013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030218603 0.060081039 0.007943734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020521498 -0.013309935 0.011644537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008730977 0.005640924 0.002656858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000276174 -0.006770425 0.000698100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008015482 -0.000517673 -0.004620381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004100507 -0.013327394 -0.000982496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003399727 0.001311370 -0.010746685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002457912 -0.005216594 -0.004160793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034803280 -0.045788801 -0.002472380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000267463 -0.003589359 -0.005198597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058615 0.000143651 0.002373104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001281849 -0.003350417 -0.003984137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538528 0.002552598 -0.004046743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414014 0.001990568 -0.001242214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002942135 0.001625808 0.000222897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002541559 -0.003071617 0.001297959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001344448 -0.000684334 0.001301961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005414477 0.000728226 0.002100090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880531 -0.000997354 0.000566689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000757510 0.000587490 -0.000321171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000263283 -0.000547519 -0.000885406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001313269 0.001528770 0.001639435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002817866 0.002398510 -0.003725265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007477344 0.002650290 -0.001216722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815901 0.000325846 -0.001126884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001433776 -0.000471100 -0.005492143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387000 0.000688029 -0.004082960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005281180 0.004171425 -0.002264137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004546471 0.003290774 -0.006331200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128627 0.007182705 0.007039649</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060081039</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010724130</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">-691.886493842912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886521370023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027527111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886520987847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000382176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886521712048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000724201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886521721895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886521723466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886521723704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886521723714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-691.886521724</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.885521504134e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.550151332369e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203413012906e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   939524096 MDV=   818096767</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096767 LenY=   818065350</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=  15576 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.824953 -18.778244 -18.766625 -18.750709 -10.039655 -9.973491 -9.972491 -9.957022 -9.913794 -9.898238 -9.894950 -9.891898 -9.889755 -9.888180 -1.026870 -0.951250 -0.933076 -0.919185 -0.753644 -0.731116 -0.678346 -0.672233 -0.640413 -0.579489 -0.558427 -0.554267 -0.523946 -0.501257 -0.464137 -0.456170 -0.443219 -0.439284 -0.429427 -0.415519 -0.399974 -0.392143 -0.382001 -0.369238 -0.356604 -0.354097 -0.344014 -0.341815 -0.333731 -0.331568 -0.310944 -0.298903 -0.288129 -0.284439 -0.277822 -0.275059 -0.269466 -0.267180 -0.246227 -0.226061 -0.212944 -0.061099 0.017779 0.032380 0.056677 0.078758 0.096226 0.101514 0.106398 0.109957 0.115574 0.122384 0.123990 0.134410 0.137717 0.149016 0.152981 0.164805 0.168003 0.171791 0.175861 0.181968 0.183485 0.187302 0.192821 0.194644 0.203461 0.205225 0.215697 0.219964 0.234873 0.242891 0.245543 0.267808 0.276331 0.285380 0.295223 0.296621 0.299537 0.315191 0.322939 0.326642 0.341759 0.349516 0.350924 0.361182 0.373478 0.384521 0.399511 0.413242 0.418250 0.430199 0.442846 0.454710 0.462197 0.476199 0.484472 0.503818 0.521364 0.535475 0.553097 0.579833 0.624080 0.647567 0.662897 0.679927 0.718012 0.743878 0.765437 0.772926 0.805031 0.818825 0.837233 0.842758 0.866949 0.872651 0.887982 0.917707 0.928155 0.948479 0.960714 0.974234 0.988681 0.995766 1.008635 1.019677 1.037735 1.040489 1.054408 1.099504 1.109367 1.114109 1.125585 1.154918 1.163205 1.183325 1.193890 1.233550 1.239355 1.270259 1.334550 1.387607 1.403608 1.427546 1.613951 1.682158 1.777355 1.806676 22.389833 22.453551 22.507009 22.547902 22.605414 22.619871 22.627857 22.661711 22.675154 22.678723 41.472617 41.504461 41.541037 41.577527</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.115189 29.117107 29.119099 29.117528 15.955560 15.959736 15.958980 15.960316 15.956547 15.956820 15.956911 15.958208 15.958553 15.958096 2.472856 2.704905 2.543315 2.614395 1.439289 1.525285 1.627211 1.400190 1.709453 1.654426 1.473238 1.370254 1.444080 1.496507 1.474783 1.644556 1.417881 1.275234 1.364126 1.771995 1.172183 1.319103 1.346634 1.286668 1.394163 1.511915 1.390314 1.489787 1.148693 1.492632 1.554039 1.218672 2.065586 1.904040 1.420829 1.873184 1.693446 1.714857 2.296492 2.265763 2.244447 2.336259 2.194909 1.411025 1.591289 1.582409 1.110295 1.071258 1.207138 1.121077 1.315304 1.311241 1.417886 1.357829 1.248328 1.608321 2.182839 1.429006 1.302476 1.465055 1.515828 1.464274 1.606924 1.373783 1.481372 1.292011 1.288795 1.669861 1.620469 1.188903 1.230438 1.447759 1.667760 1.666353 1.337873 1.433201 1.466729 1.396950 1.944481 1.498011 1.653490 1.625464 1.766810 1.603908 1.721658 1.487122 1.941500 1.862987 2.261991 2.239377 2.275270 2.267426 2.301866 2.208727 2.322335 2.559330 2.385894 2.565470 2.474844 2.160928 1.834144 1.947548 2.119579 2.252474 2.115794 2.251725 1.888132 2.703189 2.408196 2.416154 2.775591 2.783044 3.050948 2.962925 2.793948 2.789734 2.869453 2.911233 2.653809 3.037368 2.771614 2.949022 2.781874 3.013768 2.927336 2.829480 2.771370 2.603626 2.935458 2.749750 2.599906 2.616710 2.634474 2.722124 2.750930 2.846128 2.761634 2.781748 2.748529 3.285350 3.000843 3.068622 2.920893 2.906950 4.792809 5.025822 5.257131 5.160170 57.411550 57.408809 57.414838 57.395426 57.411945 57.406517 57.380759 57.374171 57.380217 57.384728 105.851834 105.848867 105.840237 105.843623</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.885521504134D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2177.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 11:30:52 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.459196 -0.250668 -0.221640 -0.423691 0.236780 -0.481852 -0.501105 -0.398113 -0.392784 -0.390035 0.158117 -0.302801 -0.386696 -0.339174 0.230037 0.217428 0.212364 0.235302 0.196939 0.237333 0.210752 0.200829 0.204104 0.190451 0.348749 0.225669 0.227506 0.234084 0.236469 0.213524 0.194641 0.336675</array>
                     </list>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13235 0.85941 0.94277 0.93276 1.22889 1.05913 1.14897 0.44846 0.29213 0.42385 1.13241 0.85924 0.95051 0.90494 1.07947 1.18074 1.15478 0.29037 0.35637 0.34738 1.13253 0.85917 0.97229 0.86650 1.19109 1.06985 1.11702 0.36966 0.28445 0.40527 1.13238 0.85948 0.94919 0.90510 1.18537 1.21076 1.03500 0.44956 0.44290 0.26196 1.17449 0.81383 0.74167 0.51913 0.85671 0.83959 0.80658 0.02589 0.01585 0.01838 1.17429 0.81418 0.72504 0.63846 0.93090 0.84300 0.88838 0.23057 0.05455 0.15660 1.17431 0.81415 0.72544 0.64099 0.88113 0.89626 0.87783 0.17298 0.16101 0.11272 1.17428 0.81428 0.72169 0.63269 0.90139 0.88159 0.87771 0.14401 0.14356 0.09485 1.17429 0.81427 0.72200 0.63205 0.92255 0.85325 0.88345 0.18388 0.05126 0.14683 1.17431 0.81428 0.72288 0.63298 0.88554 0.88033 0.88659 0.15467 0.11201 0.12551 1.17467 0.81380 0.80787 0.28638 0.89256 0.78622 0.74932 0.06793 0.09766 0.14883 1.17444 0.81414 0.74814 0.62927 0.69837 0.98316 0.89360 0.02916 0.17136 0.14384 1.17427 0.81424 0.72937 0.60157 0.85300 0.93538 0.88775 0.04345 0.18965 0.16215 1.17441 0.81428 0.74091 0.61396 0.79234 0.93944 0.84692 0.06947 0.20421 0.12162 0.50959 0.26274 0.51370 0.27337 0.51405 0.27749 0.50915 0.25704 0.51463 0.28766 0.51290 0.26355 0.51298 0.27387 0.51428 0.28586 0.51519 0.27977 0.51315 0.29975 0.47424 0.16926 0.51494 0.25852 0.50964 0.26029 0.50948 0.25644 0.51088 0.25976 0.51638 0.26834 0.51403 0.29593 0.48981 0.17390</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.468717 -0.256204 -0.267838 -0.431693 0.187872 -0.455966 -0.456825 -0.386062 -0.383834 -0.389077 0.174774 -0.285466 -0.390833 -0.317571 0.227669 0.212931 0.208455 0.233809 0.197715 0.223548 0.213145 0.199862 0.205041 0.187106 0.356501 0.226543 0.230077 0.234074 0.229359 0.215281 0.190032 0.336294</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">-1.26318205e-02 -1.51842698e-01 -8.13693210e-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">-0.0321 -0.3859 -2.0682</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1041</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.3109 -89.6007 -85.0499</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.0322 4.3562 -3.2031</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9904 -0.2802 4.2706 9.0322 4.3562 -3.2031</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-78.2063 -9.9495 -34.9790 -8.9888 38.0110 0.7269 29.3972 -11.1571 -11.3251 10.7107</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4237.4227 -732.9112 -613.7183 308.9222 251.3076 16.9940 -61.0788 144.8521 -81.5808 -799.7808 -652.4269 -215.2928 -33.4063 35.9948 20.1278</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-691.8865217</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.087E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.637E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.9667919,-0.2083133,3.1751052,6.715187,3.2387175,-2.3814053</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0126318 -0.1518427 -0.8136932</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="-1.67869044"
                        y3="1.71125705"
                        z3="1.96069737">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000028204 0.000016092 0.000001843</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018216 -0.000009778 -0.000023040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008674 -0.000023772 -0.000004246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000031571 -0.000003798 0.000021868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019628 -0.000000005 -0.000079675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006961 0.000003146 0.000021891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000013372 0.000020178 0.000038676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001400 0.000016997 -0.000007613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000013102 -0.000000248 -0.000005714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000005818 0.000013210 0.000007494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000039822 0.000034460 0.000059207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002208 0.000001267 0.000015242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003915 -0.000008381 0.000000181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000033001 0.000017770 -0.000035023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008718 0.000001331 0.000001453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002827 -0.000008093 -0.000001308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001149 0.000000213 0.000006412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003866 0.000000747 -0.000006723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003689 -0.000001678 -0.000002936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001079 -0.000002283 -0.000001502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000006823 0.000005479 0.000003382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000920 0.000002152 -0.000004016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001914 0.000004354 -0.000000481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001142 0.000004957 -0.000007428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003800 -0.000009479 0.000010809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006225 -0.000006273 -0.000000995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000872 -0.000004832 0.000002996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000849 0.000001499 -0.000002446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003484 -0.000013965 -0.000005757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002110 -0.000014085 0.000001113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002352 -0.000015237 0.000006359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000166 -0.000021943 -0.000010024</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.38268382"
                        y3="-0.06784747"
                        z3="-0.50028536"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.60936421"
                        y3="1.97398996"
                        z3="0.5874733"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.28077904"
                        y3="-0.75612007"
                        z3="0.1939671"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.49547036"
                        y3="0.73246765"
                        z3="0.87464387"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.74116832"
                        y3="-0.66059847"
                        z3="1.50910124"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.54229026"
                        y3="1.02717273"
                        z3="-0.24641204"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.97444471"
                        y3="-1.80874863"
                        z3="0.49971623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.72959384"
                        y3="-0.12626023"
                        z3="-1.25909047"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.06965194"
                        y3="-1.44806391"
                        z3="-0.53195146"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.06823802"
                        y3="0.94333372"
                        z3="0.32930426"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75293233"
                        y3="0.11085472"
                        z3="-1.08352505"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.83092455"
                        y3="-0.36256695"
                        z3="-0.09912185"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.24217446"
                        y3="-0.25423239"
                        z3="-0.71503102"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.64489182"
                        y3="-0.52979489"
                        z3="2.13566862"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.91115122"
                        y3="-0.90101532"
                        z3="2.19902917"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.28252634"
                        y3="1.97362961"
                        z3="-0.75944557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.49258914"
                        y3="1.20600163"
                        z3="0.2931464"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.26215536"
                        y3="-2.71965723"
                        z3="1.05966057"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.03324172"
                        y3="-2.037062"
                        z3="-0.03266064"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.8085415"
                        y3="-0.26272297"
                        z3="-1.85790493"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.53825291"
                        y3="0.14384"
                        z3="-1.96533386"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.18542017"
                        y3="-2.26903143"
                        z3="-1.26536909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04475211"
                        y3="-1.33789679"
                        z3="-0.01295816"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.01568997"
                        y3="2.44301904"
                        z3="1.82354739"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.72713696"
                        y3="-0.5077069"
                        z3="-1.99550842"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.88505299"
                        y3="1.17638908"
                        z3="-1.34520044"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.64484269"
                        y3="-1.4139864"
                        z3="0.18597494"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.7775677"
                        y3="0.25454582"
                        z3="0.81836084"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33091637"
                        y3="-0.89768483"
                        z3="-1.60721696"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.45173453"
                        y3="0.79473637"
                        z3="-1.01882246"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.29015251"
                        y3="-0.19853951"
                        z3="1.0128475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249506</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-2018</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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H18O4)]</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="-1.67869"
                        y3="1.71126"
                        z3="1.9607"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.38268"
                        y3="-0.06785"
                        z3="-0.50029"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.60936"
                        y3="1.97399"
                        z3="0.58747"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.28078"
                        y3="-0.75612"
                        z3="0.19397"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.49547"
                        y3="0.73247"
                        z3="0.87464"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.74117"
                        y3="-0.6606"
                        z3="1.5091"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.54229"
                        y3="1.02717"
                        z3="-0.24641"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.97445"
                        y3="-1.80875"
                        z3="0.49972"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.72959"
                        y3="-0.12626"
                        z3="-1.25909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.06965"
                        y3="-1.44806"
                        z3="-0.53195"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.06824"
                        y3="0.94333"
                        z3="0.3293"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.75293"
                        y3="0.11086"
                        z3="-1.08353"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.83093"
                        y3="-0.36257"
                        z3="-0.09912"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.24217"
                        y3="-0.25423"
                        z3="-0.71503"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.64489"
                        y3="-0.5298"
                        z3="2.13567"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.91115"
                        y3="-0.90102"
                        z3="2.19903"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.28253"
                        y3="1.97363"
                        z3="-0.75945"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.49259"
                        y3="1.2060"
                        z3="0.29315"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.26215"
                        y3="-2.71966"
                        z3="1.05966"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.03324"
                        y3="-2.03706"
                        z3="-0.03266"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.80854"
                        y3="-0.26272"
                        z3="-1.85791"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.53825"
                        y3="0.14384"
                        z3="-1.96533"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.18542"
                        y3="-2.26903"
                        z3="-1.26537"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.04475"
                        y3="-1.3379"
                        z3="-0.01296"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.01569"
                        y3="2.44302"
                        z3="1.82355"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.72714"
                        y3="-0.50771"
                        z3="-1.99551"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.88505"
                        y3="1.17639"
                        z3="-1.3452"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.64484"
                        y3="-1.41399"
                        z3="0.18598"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.77757"
                        y3="0.25455"
                        z3="0.81836"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.33092"
                        y3="-0.89769"
                        z3="-1.60722"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.45174"
                        y3="0.79474"
                        z3="-1.01882"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.29015"
                        y3="-0.19854"
                        z3="1.01285"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C10H18O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</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/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27051.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=000249506-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249506</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="32">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000366 0.000090 0.033791 0.011202</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.974865e-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">966.2997018338</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-1.67869"
                                 y3="1.711257"
                                 z3="1.960697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.382684"
                                 y3="-0.067847"
                                 z3="-0.500285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.609364"
                                 y3="1.97399"
                                 z3="0.587473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.280779"
                                 y3="-0.75612"
                                 z3="0.193967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.49547"
                                 y3="0.732468"
                                 z3="0.874644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.741168"
                                 y3="-0.660598"
                                 z3="1.509101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.54229"
                                 y3="1.027173"
                                 z3="-0.246412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.974445"
                                 y3="-1.808749"
                                 z3="0.499716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.729594"
                                 y3="-0.12626"
                                 z3="-1.25909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.069652"
                                 y3="-1.448064"
                                 z3="-0.531951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.068238"
                                 y3="0.943334"
                                 z3="0.329304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.752932"
                                 y3="0.110855"
                                 z3="-1.083525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.830925"
                                 y3="-0.362567"
                                 z3="-0.099122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.242174"
                                 y3="-0.254232"
                                 z3="-0.715031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.644892"
                                 y3="-0.529795"
                                 z3="2.135669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.911151"
                                 y3="-0.901015"
                                 z3="2.199029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.282526"
                                 y3="1.97363"
                                 z3="-0.759446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.492589"
                                 y3="1.206002"
                                 z3="0.293146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.262155"
                                 y3="-2.719657"
                                 z3="1.059661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.033242"
                                 y3="-2.037062"
                                 z3="-0.032661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.808542"
                                 y3="-0.262723"
                                 z3="-1.857905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.538253"
                                 y3="0.14384"
                                 z3="-1.965334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.18542"
                                 y3="-2.269031"
                                 z3="-1.265369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.044752"
                                 y3="-1.337897"
                                 z3="-0.012958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.01569"
                                 y3="2.443019"
                                 z3="1.823547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.727137"
                                 y3="-0.507707"
                                 z3="-1.995508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.885053"
                                 y3="1.176389"
                                 z3="-1.3452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.644843"
                                 y3="-1.413986"
                                 z3="0.185975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.777568"
                                 y3="0.254546"
                                 z3="0.818361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.330916"
                                 y3="-0.897685"
                                 z3="-1.607217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.451735"
                                 y3="0.794736"
                                 z3="-1.018822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.290153"
                                 y3="-0.19854"
                                 z3="1.012848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.670273 0.000000 2.681411 2.324586 0.000000 7.592331 4.994701 5.424985 0.000000 1.473468 2.461381 2.460522 6.971138 0.000000 2.415272 2.983242 3.649035 7.144679 1.550334 0.000000 2.466801 3.133527 3.394812 8.035825 1.561874 2.563629 0.000000 3.822614 3.096256 4.581799 7.337560 2.613001 1.546456 2.986906 0.000000 3.853297 3.203977 4.355397 8.165426 2.610229 2.987538 1.546288 2.548415 0.000000 4.257861 3.718148 5.147691 8.410436 3.035009 2.559466 2.546849 1.547226 1.546459 0.000000 2.417582 1.383487 1.260178 5.614129 1.542353 2.600618 2.541537 3.352108 3.278695 3.933069 0.000000 4.858457 1.499894 2.751591 3.850888 3.843559 4.418776 4.470943 4.481615 4.492225 5.098213 2.450667 0.000000 5.374033 2.498335 3.296399 2.498514 4.567824 4.855846 5.551983 5.053873 5.685133 6.015185 3.208438 1.534681 0.000000 6.788173 3.869951 4.456321 1.468628 6.034998 6.396271 6.920300 6.522153 6.994135 7.410908 4.593958 2.542715 1.543601 0.000000 2.446728 4.040775 4.388170 8.163191 2.122419 1.107436 2.847628 2.182101 3.419708 2.853040 3.474509 5.487668 5.916657 7.458827 0.000000 2.733109 3.107165 3.629701 6.510090 2.182588 1.105771 3.515495 2.200509 3.983160 3.523725 2.758260 4.346997 4.424314 5.955404 1.774169 0.000000 2.798685 3.367215 3.190175 8.097167 2.197769 3.518314 1.107457 3.998349 2.204326 3.518425 2.673940 4.456442 5.660497 6.894712 3.844494 4.347048 0.000000 2.515201 4.155715 4.183593 8.990648 2.133274 2.833764 1.107326 3.381739 2.183236 2.811357 3.434601 5.532636 6.526953 7.935695 2.669545 3.838715 1.778048 0.000000 4.559089 4.057179 5.522581 7.842242 3.541074 2.170979 3.977818 1.107280 3.510102 2.191399 4.331766 5.359661 5.730455 7.178729 2.469773 2.535908 5.033538 4.184771 0.000000 4.294179 2.470086 4.378500 6.446630 2.950789 2.184684 3.422346 1.105177 2.834238 2.177883 3.153571 3.671597 4.211904 5.610181 3.093691 2.507180 4.263165 4.083136 1.780261 0.000000 4.300602 2.585069 4.102320 7.396762 2.924935 3.391102 2.190691 2.824198 1.107040 2.180272 3.044194 3.663785 4.962655 6.157710 4.088941 4.203741 2.536247 3.101643 3.841156 2.660993 0.000000 4.618278 4.191053 5.202788 9.124025 3.547523 3.993536 2.174146 3.512061 1.107097 2.192791 4.236220 5.364263 6.656247 7.890296 4.250894 5.033419 2.525697 2.496198 4.356448 3.842738 1.780094 0.000000 5.340452 4.261682 5.986371 8.723250 4.055192 3.517187 3.509537 2.189485 2.190727 1.106929 4.751746 5.484911 6.418033 7.715662 3.858001 4.364152 4.367075 3.820887 2.541898 2.491034 2.504429 2.537004 0.000000 4.334848 4.631706 5.743684 9.345952 3.401924 2.842868 2.811663 2.184195 2.179576 1.110095 4.597154 6.071090 6.945043 8.386917 2.688724 3.860467 3.824774 2.621070 2.497484 3.091668 3.092000 2.502770 1.781571 0.000000 0.996923 3.695956 2.094915 7.248141 2.014098 3.202754 2.935959 4.555137 4.363635 4.990757 2.319371 4.642771 5.134629 6.431538 3.404312 3.366672 2.914970 3.163442 5.365671 4.849427 4.637105 5.099526 6.037594 5.181051 0.000000 5.672303 2.058330 3.752336 4.181373 4.490100 4.933031 4.862427 4.649792 4.533240 5.102495 3.276224 1.102269 2.199021 2.833599 6.015127 4.970855 4.874657 5.951494 5.490103 3.716367 3.546826 5.305634 5.269590 6.159093 5.551132 0.000000 4.890327 2.125822 2.449240 4.199355 4.068502 4.966994 4.564095 5.216367 4.795756 5.665530 2.583336 1.105121 2.194486 2.828393 5.962207 4.969499 4.283388 5.621751 6.177529 4.534917 3.997068 5.555445 6.130823 6.577164 4.478797 1.812186 0.000000 5.622252 2.720369 3.972752 2.716801 4.714204 4.642774 5.749136 4.646729 5.712357 5.759517 3.596986 2.175379 1.105165 2.169863 5.706522 4.118327 6.053819 6.674121 5.152352 3.736888 5.033437 6.729460 6.068729 6.692985 5.563958 2.534244 3.103517 0.000000 4.825471 2.752859 2.776852 2.770808 4.300050 4.661929 5.480108 5.190409 5.898275 6.237965 2.968538 2.165109 1.107001 2.180646 5.635030 4.104658 5.572188 6.363646 5.856869 4.527469 5.335014 6.902957 6.802029 7.054858 4.493175 3.098757 2.515427 1.789281 0.000000 7.460024 4.183595 5.187787 2.041211 6.539404 6.829191 7.266211 6.710200 7.111054 7.498501 5.147040 2.817341 2.193325 1.103586 7.925051 6.478178 7.259530 8.321305 7.341690 5.705401 6.177294 7.945870 7.648056 8.537404 7.177509 2.661300 3.217558 2.514945 3.102250 0.000000 6.877474 4.191671 4.328353 2.136194 6.241661 6.845469 7.040386 7.097879 7.244132 7.863743 4.719076 2.784855 2.193678 1.111998 7.878281 6.480022 6.841589 8.062424 7.857949 6.251125 6.404166 8.072141 8.232472 8.817606 6.378764 3.173910 2.615347 3.097555 2.543596 1.795855 0.000000 7.287696 5.137110 5.177897 0.990732 6.850588 7.063939 8.027158 7.458583 8.335662 8.592674 5.521183 4.123401 2.703920 2.021615 8.020935 6.352690 8.074950 8.923411 7.962134 6.667726 7.657468 9.323494 9.017347 9.459961 6.884673 4.673422 4.364118 3.026333 2.560507 2.876401 2.411892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H18O4</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="-1.9004"
                                 y3="2.247178"
                                 z3="0.695188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.386137"
                                 y3="-0.390079"
                                 z3="-0.439505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.477213"
                                 y3="1.931833"
                                 z3="-0.503761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.234013"
                                 y3="-0.348815"
                                 z3="0.761924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.610492"
                                 y3="0.871935"
                                 z3="0.252729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.86728"
                                 y3="-0.035734"
                                 z3="1.483067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.576982"
                                 y3="0.509183"
                                 z3="-0.919345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.99395"
                                 y3="-1.544748"
                                 z3="1.169447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.65744"
                                 y3="-1.003283"
                                 z3="-1.230765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.017125"
                                 y3="-1.808943"
                                 z3="0.039304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.152101"
                                 y3="0.870128"
                                 z3="-0.24921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.791418"
                                 y3="-0.441953"
                                 z3="-0.961211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.803915"
                                 y3="-0.299902"
                                 z3="0.183305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.254351"
                                 y3="-0.42648"
                                 z3="-0.329451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.818795"
                                 y3="0.333804"
                                 z3="1.912572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.085766"
                                 y3="0.147486"
                                 z3="2.24359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.303791"
                                 y3="1.090815"
                                 z3="-1.821305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.569598"
                                 y3="0.874443"
                                 z3="-0.59152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.299457"
                                 y3="-2.074012"
                                 z3="2.092818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.009664"
                                 y3="-1.94988"
                                 z3="0.872017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.690601"
                                 y3="-1.362938"
                                 z3="-1.632521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.4172"
                                 y3="-1.167581"
                                 z3="-2.019076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.055947"
                                 y3="-2.890662"
                                 z3="-0.192363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.031136"
                                 y3="-1.514861"
                                 z3="0.382244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.248079"
                                 y3="2.85315"
                                 z3="0.246713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.850527"
                                 y3="-1.431328"
                                 z3="-1.443539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.915323"
                                 y3="0.359735"
                                 z3="-1.711702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.624089"
                                 y3="-1.080992"
                                 z3="0.944192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.665529"
                                 y3="0.686194"
                                 z3="0.66695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.426782"
                                 y3="-1.420749"
                                 z3="-0.776217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.459056"
                                 y3="0.344633"
                                 z3="-1.10406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.167139"
                                 y3="0.540607"
                                 z3="1.193208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a32" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C10H18O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.10459999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1643647 0.3251312 0.2971906</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= 7260 NPrTT= 36394 LenC2= 6678 LenP2D= 22226.</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= 176 RedAO= T EigKep= 1.87D-03 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 172 172 172 172 172 MxSgAt= 32 MxSgA2= 32.</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">-691.534024035310</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.651385524463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117361489153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.753343408484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101957884021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.811573076945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.941770331539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.781900194218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.970327117273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.881429845723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.099529651504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.885782638439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004352792716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886267439161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000484800722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886323433273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055994112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886324997439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001564166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509035057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000184037618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509284357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509255034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509542686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000287652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509564475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509564654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509564691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.886509564678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-691.886509565</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">6.885522465389e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.550151589981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.203413132044e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=124200154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113950 IEndB=      113950 NGot=   939524096 MDV=   818096471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096471 LenY=   818065054</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=  15576 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523596 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=124095562.</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= 15576 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.72D-15 1.01D-09 XBig12= 1.32D+02 3.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.72D-15 1.01D-09 XBig12= 5.75D+01 1.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.72D-15 1.01D-09 XBig12= 1.29D-01 4.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 6.72D-15 1.01D-09 XBig12= 3.22D-05 5.32D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 6.72D-15 1.01D-09 XBig12= 2.01D-09 5.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.72D-15 1.01D-09 XBig12= 1.72D-13 5.42D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 434 with 99 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 118.86 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">136.719 1.387 117.020 -0.894 1.312 102.830</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">193.565 2.496 211.145 -5.817 2.174 163.989</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">PT1620.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 11:37:51 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.82496 -18.77823 -18.76662 -18.75069 -10.03965 -9.97349 -9.97249 -9.95702 -9.91380 -9.89824 -9.89496 -9.89189 -9.88975 -9.88818 -1.02687 -0.95125 -0.93308 -0.91918 -0.75364 -0.73112 -0.67835 -0.67224 -0.64041 -0.57949 -0.55843 -0.55427 -0.52395 -0.50126 -0.46414 -0.45617 -0.44322 -0.43928 -0.42943 -0.41551 -0.39997 -0.39215 -0.38200 -0.36924 -0.35660 -0.35410 -0.34402 -0.34181 -0.33373 -0.33157 -0.31094 -0.29890 -0.28813 -0.28444 -0.27782 -0.27506 -0.26947 -0.26718 -0.24622 -0.22606 -0.21294</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="121">-0.06110 0.01778 0.03238 0.05668 0.07875 0.09620 0.10152 0.10639 0.10996 0.11557 0.12239 0.12399 0.13440 0.13771 0.14901 0.15298 0.16480 0.16799 0.17177 0.17586 0.18198 0.18349 0.18730 0.19282 0.19465 0.20346 0.20523 0.21570 0.21997 0.23487 0.24289 0.24555 0.26783 0.27630 0.28537 0.29523 0.29662 0.29953 0.31519 0.32293 0.32663 0.34173 0.34951 0.35092 0.36114 0.37348 0.38453 0.39951 0.41324 0.41827 0.43022 0.44285 0.45473 0.46221 0.47620 0.48450 0.50381 0.52137 0.53548 0.55312 0.57986 0.62408 0.64757 0.66291 0.67993 0.71801 0.74388 0.76543 0.77293 0.80503 0.81883 0.83723 0.84277 0.86695 0.87264 0.88800 0.91771 0.92816 0.94848 0.96071 0.97425 0.98869 0.99576 1.00864 1.01968 1.03773 1.04048 1.05441 1.09951 1.10937 1.11410 1.12559 1.15492 1.16319 1.18332 1.19388 1.23355 1.23935 1.27024 1.33454 1.38759 1.40360 1.42755 1.61396 1.68216 1.77732 1.80666 22.38984 22.45355 22.50701 22.54790 22.60541 22.61987 22.62785 22.66171 22.67515 22.67872 41.47261 41.50446 41.54104 41.57754</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.468741 -0.256154 -0.267868 -0.431682 0.188107 -0.456618 -0.456705 -0.386068 -0.383930 -0.388853 0.174796 -0.285456 -0.390879 -0.317535 0.227788 0.213086 0.208420 0.233773 0.197725 0.223613 0.213136 0.199865 0.205012 0.187065 0.356481 0.226532 0.230062 0.234085 0.229347 0.215278 0.190026 0.336292</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.112260 -0.256154 -0.267868 -0.095390 0.188107 -0.015744 -0.014511 0.035270 0.029072 0.003224 0.174796 0.171138 0.072553 0.087769</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">5.27964657e-02 -5.35375059e-01 -6.29048860e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.36719136e+02 1.38747118e+00 1.17020244e+02 -8.94414140e-01 1.31214124e+00 1.02829851e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.3465 -0.0006 -0.0005 -0.0002 8.3653 13.4357 25.8642 45.1068 50.2222</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">25.5301 45.0865 50.2019 77.2181 100.0472 124.7854 151.2082 184.0336 211.4690 250.7562 274.7719 298.0478 325.4697 331.9053 345.4694 365.3978 389.3408 412.1463 451.0193 456.3964 492.4508 559.3025 584.7915 713.2705 735.4172 778.5360 787.4627 812.6967 850.1757 874.5911 881.1820 906.9076 925.1213 938.3402 953.8261 977.1796 1035.5398 1044.4445 1048.6731 1057.4031 1073.3232 1091.6350 1102.2235 1124.6424 1135.2271 1166.1166 1185.1944 1196.7537 1250.1937 1258.0171 1260.1684 1267.3918 1285.8540 1294.9289 1312.9479 1337.1906 1338.1908 1341.5354 1346.5326 1347.3110 1372.9672 1381.7686 1389.1524 1456.0576 1458.7447 1463.9091 1465.5678 1471.6925 1472.4681 1479.8086 1487.1219 1591.5817 2954.6736 2966.3233 2983.2020 2990.1849 2991.4693 2998.8966 3002.2346 3025.0899 3031.9297 3038.3284 3048.3922 3053.7009 3057.0937 3064.9589 3076.6213 3107.2272 3469.1012 3561.7283</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">5.1103 5.0247 6.5147 1.8502 3.4334 2.9192 3.3249 2.9634 3.4915 2.1311 3.1501 3.8184 1.2433 1.8553 2.5144 2.8158 2.0280 3.9627 3.2862 2.4221 2.5532 3.8473 2.8014 6.5952 3.2797 1.4512 1.1704 2.3677 1.8745 2.4724 1.5907 2.3384 2.9255 1.4114 2.6793 4.3322 3.9595 3.6908 1.8821 3.1488 1.4435 1.5009 1.4829 2.9973 1.9310 2.6115 1.4093 1.6881 1.3279 1.3478 1.3007 1.2573 1.1736 1.0851 1.3436 1.4719 1.3669 1.2724 1.4369 1.4502 1.4282 1.4895 1.2507 1.1100 1.0801 1.0890 1.0844 1.0810 1.0768 1.0937 1.0909 8.5982 1.0684 1.0628 1.0595 1.0616 1.0619 1.0632 1.0608 1.0591 1.0964 1.1020 1.1012 1.1030 1.0947 1.1018 1.1017 1.1081 1.0648 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0020 0.0060 0.0097 0.0065 0.0202 0.0268 0.0448 0.0591 0.0920 0.0790 0.1401 0.1998 0.0776 0.1204 0.1768 0.2215 0.1811 0.3966 0.3939 0.2973 0.3648 0.7091 0.5644 1.9769 1.0451 0.5182 0.4276 0.9214 0.7983 1.1143 0.7278 1.1332 1.4752 0.7322 1.4362 2.4373 2.5016 2.3722 1.2195 2.0743 0.9798 1.0538 1.0614 2.2336 1.4663 2.0923 1.1664 1.4245 1.2228 1.2568 1.2170 1.1899 1.1433 1.0720 1.3646 1.5506 1.4422 1.3492 1.5350 1.5510 1.5862 1.6755 1.4221 1.3865 1.3542 1.3750 1.3723 1.3795 1.3755 1.4111 1.4214 12.8327 5.4956 5.5099 5.5554 5.5926 5.5988 5.6337 5.6332 5.7101 5.9381 5.9938 6.0293 6.0600 6.0280 6.0980 6.1442 6.3031 7.5502 7.9697</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">2.2492 0.0621 0.5756 5.9693 2.0353 1.3248 3.3936 0.9312 3.3916 4.3554 2.7915 7.6704 180.4469 83.5919 13.9969 11.6901 35.3881 13.6519 10.4128 13.9531 2.1755 9.3703 1.3043 10.4781 10.6137 1.0666 3.6800 3.9623 16.5166 18.6236 8.5141 12.0700 30.5543 2.9968 46.8117 55.6982 90.5975 30.6287 0.2744 19.8301 5.8686 30.3216 0.2846 118.2638 16.6204 180.9609 21.9005 4.7131 40.3013 3.1314 18.5016 8.7777 6.0023 3.0017 0.0288 0.5033 3.0064 6.4481 1.9320 4.0959 8.0939 12.5062 25.0758 16.1237 4.5291 4.2506 15.2921 22.3420 2.7904 9.7389 10.5308 153.4511 61.6223 37.1648 17.3890 19.7277 54.6530 28.6145 9.7998 35.1079 54.4234 40.1755 12.3152 21.9926 11.5865 79.7965 23.0850 26.0379 31.2250 8.6454</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.13 -0.02 0.10 0.02 -0.11 0.14 0.01 -0.12 -0.14 0.07 0.26 -0.07 0.03 -0.02 0.04 -0.04 -0.05 0.00 0.01 0.09 0.02 -0.14 -0.03 -0.06 -0.07 0.11 -0.05 -0.14 0.08 -0.09 0.02 -0.09 0.01 0.00 -0.16 0.10 0.04 0.02 0.04 0.03 0.05 -0.01 -0.01 0.00 0.01 -0.02 -0.14 0.00 0.05 0.11 0.04 0.03 0.13 0.03 -0.19 -0.04 -0.09 -0.16 -0.09 -0.06 -0.08 0.07 -0.05 -0.06 0.18 -0.07 -0.20 0.09 -0.13 -0.13 0.12 -0.09 0.04 -0.03 -0.03 0.00 -0.23 0.23 -0.04 -0.26 -0.02 0.12 0.09 0.14 0.01 0.06 -0.06 0.08 0.00 0.11 -0.06 -0.03 -0.12 0.03 0.30 -0.17 0.12 -0.03 0.09 -0.01 -0.02 -0.18 -0.01 -0.02 -0.17 -0.14 0.05 0.22 0.05 -0.02 0.00 0.18 -0.06 0.00 -0.08 0.04 0.10 0.11 -0.04 -0.04 -0.13 0.05 0.05 -0.01 0.02 0.06 0.01 -0.02 -0.14 0.02 0.00 -0.11 -0.07 -0.01 -0.03 -0.02 0.03 0.11 0.23 -0.06 0.12 0.27 -0.10 -0.08 -0.17 0.07 0.09 -0.04 0.04 0.22 0.21 -0.07 -0.03 0.07 -0.05 -0.16 -0.17 0.05 -0.05 -0.21 0.09 0.12 -0.06 0.03 0.03 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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-691.599067</scalar>
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                             units="nonsi:hartree">-691.657877</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.901</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.823</scalar>
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               <property>
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                             dictRef="g:irspectrum">000249506</scalar>
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               <property dictRef="cc:forces">
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            </propertyList>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.57E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.98E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2721385</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.287443</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H18O4)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0125733 -0.1518459 -0.8135731</array>
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                        <array dataType="xsd:double" id="a1.61" size="3">0.000022693 -0.000001026 -0.000001233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">-0.000010474 -0.000022546 0.000011760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">-0.000028210 -0.000017786 -0.000030830</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.382684"
                        y3="-0.067847"
                        z3="-0.500285"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.609364"
                        y3="1.97399"
                        z3="0.587473"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.280779"
                        y3="-0.75612"
                        z3="0.193967"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.49547"
                        y3="0.732468"
                        z3="0.874644"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.741168"
                        y3="-0.660598"
                        z3="1.509101"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.54229"
                        y3="1.027173"
                        z3="-0.246412"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.974445"
                        y3="-1.808749"
                        z3="0.499716"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.729594"
                        y3="-0.12626"
                        z3="-1.25909"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.069652"
                        y3="-1.448064"
                        z3="-0.531951"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.068238"
                        y3="0.943334"
                        z3="0.329304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.752932"
                        y3="0.110855"
                        z3="-1.083525"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.830925"
                        y3="-0.362567"
                        z3="-0.099122"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.242174"
                        y3="-0.254232"
                        z3="-0.715031"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.644892"
                        y3="-0.529795"
                        z3="2.135669"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.911151"
                        y3="-0.901015"
                        z3="2.199029"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.282526"
                        y3="1.97363"
                        z3="-0.759446"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.492589"
                        y3="1.206002"
                        z3="0.293146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.262155"
                        y3="-2.719657"
                        z3="1.059661"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.033242"
                        y3="-2.037062"
                        z3="-0.032661"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.808542"
                        y3="-0.262723"
                        z3="-1.857905"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.538253"
                        y3="0.14384"
                        z3="-1.965334"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.18542"
                        y3="-2.269031"
                        z3="-1.265369"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.044752"
                        y3="-1.337897"
                        z3="-0.012958"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.01569"
                        y3="2.443019"
                        z3="1.823547"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.727137"
                        y3="-0.507707"
                        z3="-1.995508"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.885053"
                        y3="1.176389"
                        z3="-1.3452"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.644843"
                        y3="-1.413986"
                        z3="0.185975"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.777568"
                        y3="0.254546"
                        z3="0.818361"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.330916"
                        y3="-0.897685"
                        z3="-1.607217"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.451735"
                        y3="0.794736"
                        z3="-1.018822"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.290153"
                        y3="-0.19854"
                        z3="1.012848"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a32" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.10459999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18O4/c11-7-4-8-14-9(12)10(13)5-2-1-3-6-10/h11,13H,1-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,13,6,7,14,12,11,5,4,3,1,2/E:(2,3)(5,6)/CRV:9.3,12.1/rA:32OOO1OCCCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s2s3s5;s2;s12;s4s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s12;s12;s13;s13;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
