<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102952</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.0284"
                        y3="0.8970"
                        z3="0.4222"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.7938"
                        y3="-0.1638"
                        z3="-0.2539"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.2514"
                        y3="-2.3863"
                        z3="0.0023"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.9876"
                        y3="0.7640"
                        z3="-0.5350"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.9348"
                        y3="1.8198"
                        z3="0.5075"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1816"
                        y3="-0.5032"
                        z3="-0.3449"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.9145"
                        y3="-1.1975"
                        z3="-0.0793"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4584"
                        y3="-0.7245"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5005"
                        y3="-1.6343"
                        z3="0.1782"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.7334"
                        y3="0.6393"
                        z3="-0.1044"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0923"
                        y3="0.1827"
                        z3="0.1501"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.8173"
                        y3="-1.1808"
                        z3="0.2538"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.0504"
                        y3="1.0928"
                        z3="-0.0289"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.4656"
                        y3="0.6557"
                        z3="0.2277"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.9743"
                        y3="1.7390"
                        z3="-0.3945"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-4.1665"
                        y3="1.0403"
                        z3="-1.5631"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.2525"
                        y3="1.7092"
                        z3="1.3403"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.1225"
                        y3="2.8434"
                        z3="0.2099"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.3421"
                        y3="-1.1635"
                        z3="-1.2044"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.4849"
                        y3="-1.0259"
                        z3="0.5702"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3081"
                        y3="-2.7008"
                        z3="0.2608"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.0460"
                        y3="1.3838"
                        z3="-0.2409"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6173"
                        y3="-1.9041"
                        z3="0.3921"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2292"
                        y3="2.1627"
                        z3="-0.0994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.1441"
                        y3="0.0532"
                        z3="0.8278"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.0232"
                        y3="1.9888"
                        z3="-0.2722"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3798"
                        y3="2.3803"
                        z3="-1.0352"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/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-5917.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=000102952.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102952</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 5 6 7 7 5 6 16 17 18 19 20 8 9 10 12 21 13 22 12 13 14 23 24 15 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4203 1.4335 1.4316 1.3683 1.2383 1.4847 1.5138 1.0795 1.0823 1.0824 1.0957 1.0966 1.4542 1.3949 1.3951 1.3948 1.0869 1.3949 1.0865 1.3948 1.3949 1.4545 1.0873 1.087 1.3489 1.0879 1.0851 1.0841</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 1 1 5 5 6 1 1 4 4 17 2 2 2 4 4 19 2 2 3 7 7 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 15 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 6 16 6 16 16 17 18 17 18 18 4 19 20 19 20 20 3 8 8 9 10 10 12 21 21 13 22 22 13 14 14 11 23 23 11 24 24 15 25 25 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">116.8706 112.5775 119.7651 119.2205 119.5122 114.9668 117.4494 117.3959 119.3444 118.2472 114.6792 109.0064 109.5569 109.1517 109.1456 110.8871 109.0768 123.9757 111.5841 124.4401 120.0061 120.0024 119.9915 120.0138 121.1658 118.8205 119.9927 122.5347 117.4723 120.0039 120.0044 119.9917 119.9971 119.0275 120.9753 120.0012 118.1491 121.8444 126.3432 115.988 117.6472 119.8296 122.7452 117.4201</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 7 7 6 6 6 6 16 16 1 1 1 5 5 5 16 16 16 2 2 3 3 7 7 10 10 7 7 9 9 8 8 21 21 8 8 22 22 13 13 14 14 12 12 14 14 12 12 13 13 11 11 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">4 19 20 3 8 17 18 17 18 2 19 20 2 19 20 2 19 20 9 10 9 10 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 15 25 15 25 26 27 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-179.9953 -60.6232 58.7526 -0.0043 -179.9399 5.6462 153.4033 -145.0886 2.6684 -126.5838 113.7888 -6.3959 -60.4718 179.9008 59.7161 91.5409 -28.0865 -148.2712 179.9396 -0.069 0.0043 179.9957 -179.9908 0.0232 0.0179 -179.9681 179.9963 0.2151 -0.0123 -179.7936 -0.0192 -179.918 179.9671 0.0683 0.0081 -179.1601 179.8002 0.632 0.015 179.9118 -179.9441 -0.0473 -0.0094 179.1272 179.9496 -0.9137 148.9171 -29.342 -31.0419 150.6989 -179.1896 -0.0311 -0.9561 178.2024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">136</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 5804 LenP2D= 19441.</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= 174 RedAO= T EigKep= 6.85D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 18 out of a maximum of 136</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="75">0.00061 0.00153 0.00242 0.01368 0.01889 0.01933 0.02099 0.02113 0.02120 0.02154 0.02155 0.02156 0.02158 0.02159 0.02165 0.02201 0.02773 0.02844 0.03019 0.04916 0.05478 0.05603 0.05835 0.10833 0.11290 0.13113 0.13783 0.15946 0.15999 0.16000 0.16003 0.16015 0.16038 0.16076 0.16211 0.16767 0.19548 0.21833 0.22016 0.22515 0.23060 0.23729 0.24272 0.24982 0.25202 0.26300 0.27113 0.28885 0.31114 0.33010 0.34077 0.34286 0.34940 0.35129 0.35187 0.35220 0.35258 0.35342 0.35517 0.35690 0.35747 0.36001 0.36393 0.38293 0.39927 0.41147 0.42239 0.42862 0.46366 0.46532 0.46960 0.50189 0.51828 0.56066 0.88759</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.49757863D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00152796 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000080 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="126">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="126">2.85639 2.85894 2.81493 2.65570 2.37348 2.82793 2.85472 2.07335 2.07330 2.07167 2.08751 2.08735 2.80983 2.68085 2.68678 2.65625 2.06890 2.65397 2.06637 2.69266 2.69459 2.79190 2.07235 2.06943 2.57407 2.07852 2.06860 2.07145 2.01099 1.98536 1.99053 2.11405 2.07163 2.02200 2.00175 2.00332 2.07911 2.08457 2.02569 1.85195 1.90558 1.91309 1.95537 1.94663 1.89063 2.13350 1.95760 2.19209 2.06252 2.13695 2.08371 2.09535 2.07102 2.11682 2.09883 2.07773 2.10662 2.06113 2.07109 2.15097 2.11579 2.08845 2.07894 2.11156 2.08053 2.09109 2.22026 2.00553 2.05739 2.11088 2.14252 2.02979 -3.00936 -0.89881 1.16961 -0.00516 3.13691 0.03554 2.70793 -2.68156 -0.00918 -2.85114 1.35394 -0.76879 -1.65386 2.55122 0.42849 1.07463 -1.00348 -3.12620 -3.13477 0.00919 0.00732 -3.13191 -3.14010 0.00121 -0.00081 3.14050 3.13958 -0.00111 0.00039 -3.14031 0.00042 -3.14093 -3.14088 0.00095 0.00042 -3.14071 3.14110 -0.00003 0.00037 -3.14145 -3.14135 0.00001 -0.00080 3.14033 3.14093 -0.00113 3.13340 -0.00725 -0.00833 3.13421 -3.14116 -0.00047 -0.00054 3.14015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="126">-0.00003 0.00002 -0.00001 0.00001 -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 0.00001 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 -0.00001 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 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="126">-0.00015 0.00016 -0.00010 0.00004 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00019 -0.00004 0.00011 -0.00008 -0.00012 -0.00014 -0.00003 0.00001 0.00004 0.00008 0.00001 0.00006 -0.00003 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00191 0.00195 0.00197 0.00004 -0.00002 -0.00046 -0.00015 -0.00019 0.00012 0.00040 0.00032 0.00035 0.00063 0.00055 0.00058 0.00037 0.00029 0.00032 0.00002 0.00001 -0.00004 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00005 0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00010 0.00001 -0.00007 -0.00008 -0.00004 -0.00005 -0.00002 0.00007 0.00015 0.00004 0.00012 0.00075 0.00068 0.00078 0.00071 -0.00002 0.00006 0.00005 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="126">-0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00005 0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00015 0.00016 0.00015 -0.00003 0.00003 0.00005 -0.00004 0.00012 0.00003 0.00005 0.00004 0.00005 0.00006 0.00005 0.00005 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00003 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00003 0.00005 0.00005 0.00007 0.00022 0.00027 0.00020 0.00025 0.00013 -0.00003 0.00008 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="126">-0.00018 0.00018 -0.00007 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00018 0.00000 0.00007 -0.00009 -0.00011 -0.00010 -0.00002 -0.00003 -0.00002 0.00013 0.00003 0.00006 -0.00004 0.00000 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00206 0.00211 0.00212 0.00001 0.00002 -0.00041 -0.00018 -0.00007 0.00016 0.00045 0.00036 0.00039 0.00069 0.00060 0.00063 0.00036 0.00027 0.00030 -0.00002 -0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00004 -0.00004 -0.00008 0.00003 -0.00001 0.00004 -0.00001 -0.00003 -0.00013 0.00001 -0.00009 -0.00010 -0.00005 -0.00010 -0.00005 0.00010 0.00020 0.00010 0.00020 0.00098 0.00096 0.00098 0.00096 0.00011 0.00003 0.00013 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="126">2.85620 2.85912 2.81486 2.65574 2.37347 2.82794 2.85474 2.07338 2.07328 2.07165 2.08750 2.08737 2.80982 2.68085 2.68678 2.65625 2.06890 2.65398 2.06637 2.69266 2.69458 2.79189 2.07235 2.06943 2.57407 2.07852 2.06860 2.07145 2.01106 1.98554 1.99053 2.11413 2.07154 2.02189 2.00165 2.00330 2.07908 2.08455 2.02582 1.85198 1.90564 1.91305 1.95537 1.94658 1.89063 2.13352 1.95757 2.19209 2.06253 2.13695 2.08370 2.09536 2.07103 2.11679 2.09883 2.07776 2.10660 2.06113 2.07111 2.15095 2.11579 2.08845 2.07895 2.11156 2.08051 2.09111 2.22025 2.00556 2.05738 2.11087 2.14252 2.02980 -3.00730 -0.89671 1.17173 -0.00515 3.13693 0.03513 2.70774 -2.68163 -0.00902 -2.85069 1.35430 -0.76839 -1.65318 2.55182 0.42912 1.07499 -1.00321 -3.12590 -3.13479 0.00914 0.00731 -3.13195 -3.14010 0.00121 -0.00077 3.14054 3.13957 -0.00116 0.00035 -3.14038 0.00045 -3.14095 -3.14084 0.00094 0.00039 -3.14084 3.14111 -0.00012 0.00028 -3.14151 -3.14144 -0.00004 -0.00070 3.14053 3.14102 -0.00093 3.13437 -0.00629 -0.00736 3.13517 -3.14105 -0.00043 -0.00041 3.14020</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">0.000030 0.000005 0.005970 0.001528</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.364412e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 5 6 7 7 5 6 16 17 18 19 20 8 9 10 12 21 13 22 12 13 14 23 24 15 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5115 1.5129 1.4896 1.4053 1.256 1.4965 1.5107 1.0972 1.0971 1.0963 1.1047 1.1046 1.4869 1.4186 1.4218 1.4056 1.0948 1.4044 1.0935 1.4249 1.4259 1.4774 1.0966 1.0951 1.3621 1.0999 1.0947 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">6 1 1 5 5 6 1 1 4 4 17 2 2 2 4 4 19 2 2 3 7 7 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 15 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">7 6 16 6 16 16 17 18 17 18 18 4 19 20 19 20 20 3 8 8 9 10 10 12 21 21 13 22 22 13 14 14 11 23 23 11 24 24 15 25 25 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.2213 113.7528 114.0488 121.1263 118.6956 115.8519 114.6918 114.7817 119.1243 119.4371 116.0635 106.1087 109.1817 109.612 112.0347 111.5336 108.3249 122.2405 112.1621 125.5974 118.1737 122.4384 119.3878 120.0546 118.6604 121.2849 120.2542 119.0452 120.7005 118.0938 118.6645 123.2416 121.226 119.6596 119.1144 120.9835 119.2056 119.8108 127.2115 114.9086 117.8799 120.9446 122.7571 116.2983</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">7 7 7 6 6 6 6 16 16 1 1 1 5 5 5 16 16 16 2 2 3 3 7 7 10 10 7 7 9 9 8 8 21 21 8 8 22 22 13 13 14 14 12 12 14 14 12 12 13 13 11 11 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">6 6 6 7 7 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">4 19 20 3 8 17 18 17 18 2 19 20 2 19 20 2 19 20 9 10 9 10 12 21 12 21 13 22 13 22 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 15 25 15 25 26 27 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-172.4235 -51.4981 67.0139 -0.2954 179.7318 2.0361 155.1527 -153.6423 -0.5257 -163.3583 77.575 -44.0482 -94.7594 146.1739 24.5507 61.5717 -57.495 -179.1182 -179.6092 0.5267 0.4192 -179.4449 -179.9147 0.0691 -0.0464 179.9374 179.8849 -0.0637 0.0224 -179.9262 0.0243 -179.9621 -179.9591 0.0545 0.0242 -179.9494 179.972 -0.0016 0.0215 -179.992 -179.9859 0.0005 -0.0458 179.9277 179.962 -0.0646 179.5303 -0.4153 -0.4775 179.5769 -179.9755 -0.0268 -0.0312</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-5.0284"
                                 y3="0.8970"
                                 z3="0.4222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.7938"
                                 y3="-0.1638"
                                 z3="-0.2539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.2514"
                                 y3="-2.3863"
                                 z3="0.0023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.9876"
                                 y3="0.7640"
                                 z3="-0.5350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.9348"
                                 y3="1.8198"
                                 z3="0.5075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.1816"
                                 y3="-0.5032"
                                 z3="-0.3449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.9145"
                                 y3="-1.1975"
                                 z3="-0.0793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4584"
                                 y3="-0.7245"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5005"
                                 y3="-1.6343"
                                 z3="0.1782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.7334"
                                 y3="0.6393"
                                 z3="-0.1044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.0923"
                                 y3="0.1827"
                                 z3="0.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.8173"
                                 y3="-1.1808"
                                 z3="0.2538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.0504"
                                 y3="1.0928"
                                 z3="-0.0289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.4656"
                                 y3="0.6557"
                                 z3="0.2277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.9743"
                                 y3="1.7390"
                                 z3="-0.3945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.1665"
                                 y3="1.0403"
                                 z3="-1.5631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.2525"
                                 y3="1.7092"
                                 z3="1.3403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.1225"
                                 y3="2.8434"
                                 z3="0.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.3421"
                                 y3="-1.1635"
                                 z3="-1.2044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.4849"
                                 y3="-1.0259"
                                 z3="0.5702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.3081"
                                 y3="-2.7008"
                                 z3="0.2608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.0460"
                                 y3="1.3838"
                                 z3="-0.2409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6173"
                                 y3="-1.9041"
                                 z3="0.3921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2292"
                                 y3="2.1627"
                                 z3="-0.0994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.1441"
                                 y3="0.0532"
                                 z3="0.8278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.0232"
                                 y3="1.9888"
                                 z3="-0.2722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.3798"
                                 y3="2.3803"
                                 z3="-1.0352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.470597 0.000000 5.022161 2.302030 0.000000 1.420277 2.398455 4.207122 0.000000 1.433456 3.016336 5.014692 1.484691 0.000000 2.441244 1.431594 2.718876 1.513793 2.586547 0.000000 4.643555 1.368280 1.238308 3.674111 4.309367 2.385862 0.000000 5.736992 2.334716 2.384325 4.718901 5.102150 3.662929 1.454222 0.000000 7.006679 3.633386 2.858216 6.031562 6.448390 4.845109 2.467656 1.394888 0.000000 5.791550 2.655948 3.620093 4.742237 4.853874 4.085385 2.467800 1.395109 2.416105 0.000000 8.156594 4.915003 5.048696 7.136684 7.224124 6.330664 4.244057 2.789835 2.415803 2.416126 0.000000 8.117920 4.749136 4.250977 7.121174 7.393160 6.066662 3.746674 2.416069 1.394754 2.789930 1.394816 0.000000 7.095861 4.050622 4.796561 6.068088 6.053005 5.479133 3.746818 2.416162 2.789687 1.394938 1.394948 2.416053 0.000000 9.499057 6.331162 6.479866 8.488229 8.485289 7.755681 5.698603 4.244381 3.746781 3.746982 1.454546 2.467855 2.467811 0.000000 10.071245 7.031898 7.478963 9.015876 8.955010 8.458642 6.587894 5.159192 4.875902 4.390755 2.502116 3.687570 3.016692 1.348869 0.000000 2.169060 2.965395 4.763389 1.079508 2.224565 2.199189 4.217217 5.190887 6.503883 5.128121 7.507377 7.550356 6.403622 8.824286 9.241647 0.000000 2.157869 2.859617 4.750554 2.224978 1.082276 2.782021 3.991292 4.635942 5.926253 4.372556 6.633496 6.809923 5.511389 7.868723 8.407774 3.116497 0.000000 2.157359 3.831606 5.969596 2.212912 1.082383 3.520345 5.167569 5.810242 7.188110 5.341967 7.690009 8.022278 6.420773 8.862382 9.183505 2.529157 1.822392 0.000000 3.120111 2.073664 2.705992 2.140099 3.490268 1.095672 2.675864 4.010663 5.058064 4.590184 6.711813 6.329680 5.962529 8.143745 8.845505 2.380134 3.838741 4.320245 0.000000 2.470190 2.069342 2.676139 2.162849 2.881727 1.096638 2.656737 3.995796 5.037661 4.584979 6.700504 6.312038 5.957127 8.133605 8.951725 3.047085 2.850936 3.937999 1.785646 0.000000 7.288446 4.040182 2.591674 6.378289 6.927098 5.035248 2.704724 2.167057 1.086859 3.408800 3.392668 2.141993 3.876382 4.608361 5.795021 6.877040 6.435254 7.760938 5.112188 5.086636 0.000000 5.049850 2.334532 3.965576 4.000857 3.984089 3.661089 2.728281 2.181065 3.417051 1.086451 3.382965 3.875615 2.127091 4.593936 5.035193 4.341051 3.589947 4.353333 4.275669 4.276748 4.332349 0.000000 9.088190 5.720661 4.908024 8.112507 8.421102 6.980740 4.610717 3.394760 2.144618 3.877148 2.165392 1.087331 3.407906 2.701706 3.966405 8.548675 7.819794 9.081655 7.178478 7.158505 2.446298 4.962937 0.000000 7.385582 4.649839 5.728728 6.387074 6.203290 6.036891 4.601543 3.388421 3.876245 2.134992 2.174303 3.413152 1.087026 2.716529 2.793238 6.656364 5.685722 6.395554 6.582098 6.577726 4.963044 2.408992 4.325189 0.000000 10.215491 7.025071 6.894565 9.260151 9.254723 8.426274 6.252497 4.821516 4.067611 4.546074 2.164701 2.695595 3.374268 1.087883 2.089203 9.663231 8.573674 9.697262 8.810550 8.700026 4.756144 5.463493 2.520313 3.715687 0.000000 11.127088 8.107991 8.493330 10.088871 9.989908 9.536440 7.636845 6.196992 5.812446 5.461803 3.468502 4.538814 4.079847 2.110254 1.085149 10.314847 9.418967 10.193036 9.925464 10.010096 6.671477 6.099360 4.624318 3.801912 2.393609 0.000000 9.635270 6.722813 7.450322 8.536745 8.475061 8.121937 6.460960 5.107578 5.087212 4.146529 2.809277 4.096872 2.845417 2.139281 1.084063 8.666806 8.021557 8.605454 8.497934 8.719691 6.077214 4.605609 4.579812 2.355451 3.077388 1.853700 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4288590 0.2510119 0.2179612</array>
                  </module>
               </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                                 x3="-4.751967"
                                 y3="2.772572"
                                 z3="0.195558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.378924"
                                 y3="-1.281003"
                                 z3="-0.832669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.509425"
                                 y3="-0.772291"
                                 z3="0.879587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.274796"
                                 y3="-2.649755"
                                 z3="0.35262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0898"
                                 y3="1.461982"
                                 z3="-0.316618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.694935"
                                 y3="-1.959605"
                                 z3="0.316046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.485414"
                                 y3="2.165601"
                                 z3="-0.354176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.396172"
                                 y3="-0.340554"
                                 z3="0.122955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.339197"
                                 y3="1.884813"
                                 z3="-0.208747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.646165"
                                 y3="2.637252"
                                 z3="-0.383569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.764463 0.000000 5.200223 2.331467 0.000000 1.511534 2.397853 4.195177 0.000000 1.512887 3.357082 5.209601 1.496477 0.000000 2.531064 1.489598 2.725093 1.510655 2.618915 0.000000 4.949548 1.405333 1.255992 3.697141 4.668557 2.444976 0.000000 6.161842 2.400487 2.441827 4.784719 5.642413 3.766789 1.486900 0.000000 7.416901 3.705686 2.896904 6.095739 6.979515 4.934555 2.493051 1.418645 0.000000 6.355210 2.781544 3.717240 4.895760 5.583052 4.271004 2.549562 1.421785 2.452262 0.000000 8.767093 5.068520 5.153398 7.319335 8.016131 6.528401 4.341084 2.854823 2.466322 2.463220 0.000000 8.607728 4.846930 4.301505 7.224860 8.037689 6.188472 3.790287 2.446574 1.405628 2.820402 1.424894 0.000000 7.714532 4.185959 4.890651 6.249098 6.864020 5.675410 3.828601 2.450709 2.825632 1.404419 1.425915 2.444821 0.000000 10.185067 6.522332 6.593088 8.727109 9.373316 7.991941 5.816898 4.331396 3.799249 3.834889 1.477407 2.496528 2.554522 0.000000 10.772549 7.265599 7.668692 9.305321 9.847423 8.755037 6.765631 5.292089 5.001219 4.486462 2.544059 3.789560 3.084717 1.362140 0.000000 2.200040 2.729288 4.642234 1.097172 2.240526 2.220656 4.022738 4.936955 6.268404 4.883498 7.291759 7.307642 6.165069 8.651068 9.149534 0.000000 2.208916 3.479666 5.108474 2.245296 1.097142 2.831495 4.634126 5.592345 6.857790 5.608003 7.946010 7.915188 6.864207 9.295381 9.808512 3.168205 0.000000 2.209312 4.107151 6.149997 2.248073 1.096280 3.571455 5.480798 6.293634 7.679562 6.009232 8.446997 8.632598 7.192145 9.733120 10.067777 2.562102 1.860771 0.000000 2.962046 2.126144 2.579530 2.180479 3.485932 1.104662 2.657565 4.055095 5.054507 4.756201 6.855427 6.367550 6.134397 8.322551 9.167083 2.591071 3.810301 4.401587 0.000000 2.702138 2.131557 2.791016 2.174191 2.745273 1.104579 2.777303 4.135455 5.180777 4.761097 6.906991 6.470083 6.140297 8.368647 9.182555 3.129384 2.550163 3.818096 1.790989 0.000000 7.564407 4.048445 2.559647 6.359497 7.301870 5.037011 2.668830 2.168181 1.094814 3.437292 3.464048 2.184649 3.920275 4.680369 5.952613 6.619164 7.140777 8.108525 4.993546 5.166366 0.000000 5.609644 2.415660 4.021178 4.147769 4.732022 3.825469 2.766428 2.174112 3.438216 1.093475 3.456821 3.913802 2.176278 4.727189 5.172796 4.072884 4.850971 5.042091 4.452228 4.401966 4.331106 0.000000 9.565727 5.824061 4.962666 8.214484 9.050257 7.099212 4.661095 3.438800 2.168870 3.917044 2.180259 1.096642 3.439084 2.688519 4.050399 8.318270 8.892987 9.682880 7.198578 7.323258 2.516887 5.010441 0.000000 8.086266 4.817008 5.845647 6.629111 7.115981 6.280122 4.708288 3.437957 3.920685 2.161600 2.187472 3.442141 1.095094 2.794818 2.804531 6.455508 7.162244 7.283564 6.818981 6.789070 5.015258 2.497089 4.350800 0.000000 10.924236 7.194456 6.932215 9.484691 10.183407 8.625453 6.321833 4.873048 4.040717 4.645248 2.182049 2.636299 3.493958 1.099904 2.113388 9.450174 10.066616 10.615157 8.876936 8.948104 4.729789 5.621383 2.356442 3.870528 0.000000 11.866444 8.353652 8.677023 10.399178 10.930597 9.842631 7.816548 6.335005 5.932000 5.576919 3.524078 4.636410 4.177131 2.141761 1.094656 10.232562 10.879802 11.133980 10.239802 10.258657 6.820968 6.264613 4.695432 3.866735 2.439586 0.000000 10.296966 6.975779 7.711550 8.839376 9.299408 8.454526 6.686331 5.274037 5.277954 4.225296 2.860097 4.257991 2.860094 2.161666 1.096164 8.631544 9.307694 9.416931 8.941838 8.929400 6.313521 4.705974 4.746092 2.211823 3.112299 1.860937 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5499320 0.2229827 0.1972853</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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 5714 LenP2D= 19006.</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= 174 RedAO= T EigKep= 6.85D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27.</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">-688.945986164304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.924909583329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021076580975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.081434746184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.156525162855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.127101319263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045666573078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.179512819399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052411500136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182449983257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002937163858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182713253936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000263270679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182781616367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000068362431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182787061631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005445263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825417507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038355877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825473073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825613993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825650956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825662025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825662700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825662750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.182825662740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-689.182825663</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">6.870148975101e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.418403357242e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.137529950252e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.04026305e+00 1.09649733e+00 -3.43415086e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066384989 -0.009434114 0.022660633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007616027 0.021340907 -0.003341680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013689575 -0.026643008 0.001170308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039994576 -0.017666916 -0.014286076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026866065 0.021272061 0.001902934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018413204 -0.002822890 -0.006734048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009734008 -0.001595064 0.001054482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004804439 0.003710927 -0.000948005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009538303 -0.013910599 0.001730784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006557477 0.020675817 -0.002019208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016369932 0.010134506 -0.000149173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003937369 -0.014195598 0.004045535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015501499 0.008473033 -0.003573237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009456849 -0.003389508 0.002244858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004551460 0.004583019 0.000788716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008143329 0.004535356 -0.010433992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004836204 -0.003006978 0.008665337</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004634680 0.009723285 -0.002023527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000359394 -0.007887388 -0.002951598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004636787 -0.002274562 0.003462351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005931429 -0.004212307 -0.000232398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007320016 -0.002095154 -0.000334554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005703362 -0.001906084 0.000762735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004839480 0.004323423 0.000964348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005477148 -0.005947359 0.003274638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006295345 0.003555238 -0.000408517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004079527 0.004659956 -0.005291647</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066384989</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012674971</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">-689.204242201438</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274318647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032117209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274374007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274420314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274449579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274454964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274455276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274455312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204274455313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-689.204274455</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.858965072317e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.368813175749e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.113463858512e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 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="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.812949 -18.784315 -18.763867 -10.033511 -9.969094 -9.966507 -9.958614 -9.936532 -9.934472 -9.923971 -9.923675 -9.922520 -9.921461 -9.921031 -9.911880 -1.012045 -0.971715 -0.933934 -0.799495 -0.739193 -0.704484 -0.691567 -0.674928 -0.614585 -0.597862 -0.565639 -0.553292 -0.528737 -0.513214 -0.482470 -0.466195 -0.451584 -0.437332 -0.421760 -0.414323 -0.406847 -0.402956 -0.389525 -0.381363 -0.371041 -0.359063 -0.348459 -0.341586 -0.340771 -0.324558 -0.318351 -0.306579 -0.285446 -0.279790 -0.263302 -0.243291 -0.234568 -0.224845 -0.218143 -0.103066 -0.054041 -0.040414 0.001683 0.023841 0.024934 0.084033 0.087646 0.091569 0.095642 0.102402 0.104030 0.105754 0.110357 0.140524 0.146670 0.149266 0.157850 0.161070 0.169387 0.185067 0.189007 0.203791 0.213525 0.217768 0.225167 0.238681 0.248788 0.258296 0.263643 0.268661 0.272890 0.277323 0.291085 0.295789 0.296770 0.313497 0.319135 0.326541 0.331762 0.344331 0.348856 0.353396 0.359813 0.360586 0.369856 0.381931 0.387789 0.392213 0.398874 0.409776 0.411384 0.416265 0.425764 0.431441 0.449360 0.459392 0.485459 0.491723 0.494781 0.512093 0.526067 0.553693 0.586095 0.617256 0.619068 0.653011 0.664103 0.701056 0.712530 0.720186 0.745998 0.757654 0.774915 0.797616 0.819556 0.844017 0.859038 0.873667 0.899050 0.916261 0.922098 0.943571 0.951675 0.969514 0.980677 1.021712 1.038765 1.046585 1.080085 1.096312 1.118730 1.142200 1.147583 1.175280 1.200632 1.247967 1.286788 1.305356 1.339897 1.400413 1.457701 1.592892 1.667230 1.752883 22.258141 22.397270 22.455041 22.503069 22.539426 22.561127 22.589752 22.602125 22.648536 22.693494 22.731129 22.770159 41.463174 41.506959 41.550961</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">29.115739 29.118718 29.117064 15.956077 15.957058 15.958060 15.957594 15.955339 15.953635 15.954224 15.955552 15.954185 15.954217 15.954409 15.956180 2.474021 2.315673 2.810446 1.506419 1.594058 1.687215 1.637248 1.703408 1.903682 1.605066 1.453283 1.603656 1.571940 1.327469 1.499095 1.185653 1.277183 1.410317 1.409821 1.485920 1.435218 1.933869 1.255980 1.492581 1.291000 1.359007 1.499636 1.634068 1.410084 1.502867 1.762241 1.651999 1.720032 1.297550 2.197588 1.182914 2.456525 2.307458 1.278013 1.624504 1.424010 1.715653 2.398252 1.763618 2.041140 1.249410 1.363029 1.483193 1.125454 1.628267 1.724723 1.210662 1.375266 1.442983 1.317524 1.466507 1.668796 1.737958 1.555860 1.431494 1.467404 1.201468 1.131686 1.383628 1.474336 1.164144 1.431658 1.352189 1.710733 1.451259 1.504888 1.603373 1.339673 1.337365 1.384104 1.440250 1.729543 1.384417 1.706170 2.124277 1.603293 1.506285 1.497862 1.971314 1.811032 2.275882 1.529168 2.025946 2.048460 2.349088 1.833748 1.867485 1.871533 1.499517 2.352513 2.103054 1.602707 2.355064 2.230955 1.560928 1.901354 2.741650 2.614074 2.346863 3.397397 2.218307 2.105953 2.225348 2.649263 2.662160 2.250866 2.498412 2.475281 2.558319 2.565687 2.759664 2.871045 2.867142 3.002952 2.902042 2.916840 2.892518 2.925473 2.903947 2.925147 2.983450 2.912513 2.921709 2.697482 2.741827 2.765396 2.666469 2.715161 2.792259 2.629453 2.780891 2.850596 2.847465 2.825159 2.864855 2.942573 5.041856 5.012403 5.397676 57.410703 57.413504 57.405069 57.401280 57.395690 57.406933 57.397553 57.384707 57.394434 57.391371 57.399877 57.381097 105.849666 105.849230 105.840144</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.858965072317D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2441S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:34:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.248522 -0.267977 -0.245586 -0.066845 -0.358714 -0.304282 0.192291 0.214988 -0.362677 -0.346006 0.472341 -0.404675 -0.401075 -0.206353 -0.570226 0.248580 0.228402 0.221358 0.235323 0.250570 0.273487 0.271541 0.247923 0.249406 0.223706 0.222673 0.230347</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-9.96651 -9.95861 -9.93653 -9.93447 -9.92397 -9.92367 -9.92252 -9.92146 -9.92103 -9.91188 -1.01204 -0.97172 -0.93393 -0.79950 -0.73919 -0.70448 -0.69157 -0.67493 -0.61458 -0.59786 -0.56564 -0.55329 -0.52874 -0.51321 -0.48247 -0.46620 -0.45158 -0.43733 -0.42176 -0.41432 -0.40685 -0.40296 -0.38952 -0.38136 -0.37104 -0.35906 -0.34846 -0.34159 -0.34077 -0.32456 -0.31835 -0.30658 -0.28545 -0.27979 -0.26330 -0.24329 -0.23457 -0.22484 -0.21814</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.10307 -0.05404 -0.04041 0.00168 0.02384 0.02493 0.08403 0.08765 0.09157 0.09564 0.10240 0.10403 0.10575 0.11036 0.14052 0.14667 0.14927 0.15785 0.16107 0.16939 0.18507 0.18901 0.20379 0.21352 0.21777 0.22517 0.23868 0.24879 0.25830 0.26364 0.26866 0.27289 0.27732 0.29109 0.29579 0.29677 0.31350 0.31913 0.32654 0.33176 0.34433 0.34886 0.35340 0.35981 0.36059 0.36986 0.38193 0.38779 0.39221 0.39887 0.40978 0.41138 0.41626 0.42576 0.43144 0.44936 0.45939 0.48546 0.49172 0.49478 0.51209 0.52607 0.55369 0.58609 0.61726 0.61907 0.65301 0.66410 0.70106 0.71253 0.72019 0.74600 0.75765 0.77492 0.79762 0.81956 0.84402 0.85904 0.87367 0.89905 0.91626 0.92210 0.94357 0.95168 0.96951 0.98068 1.02171 1.03877 1.04658 1.08008 1.09631 1.11873 1.14220 1.14758 1.17528 1.20063 1.24797 1.28679 1.30536 1.33990 1.40041 1.45770 1.59289 1.66723 1.75288 22.25814 22.39727 22.45504 22.50307 22.53943 22.56113 22.58975 22.60213 22.64854 22.69349 22.73113 22.77016 41.46317 41.50696 41.55096</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                        </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="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">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   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.13277 0.85892 0.98109 0.96437 0.95173 1.15274 1.19168 0.29396 0.38280 0.38451 1.13240 0.85927 0.94944 0.90380 0.98005 1.17235 1.26126 0.18979 0.37624 0.46702 1.13253 0.85915 0.97558 0.85946 1.28644 1.06571 1.02249 0.42430 0.24362 0.38105 1.17441 0.81405 0.76487 0.51966 0.72587 0.89510 0.94472 0.03719 0.03689 0.12737 1.17442 0.81424 0.76715 0.59929 0.78496 0.88343 0.92403 0.11164 0.14267 0.14510 1.17442 0.81413 0.75309 0.62079 0.67726 0.92978 0.98376 0.02207 0.09808 0.21630 1.17461 0.81383 0.80405 0.23939 0.89175 0.82202 0.73658 0.06170 0.09618 0.16930 1.17433 0.81392 0.75345 0.46646 0.88592 0.92377 0.80386 -0.06286 -0.20832 0.22451 1.17440 0.81398 0.75341 0.57602 0.92004 0.95009 0.73582 0.04704 0.17253 0.21689 1.17440 0.81397 0.75330 0.57144 0.94486 0.92227 0.73875 0.09851 0.10213 0.22484 1.17442 0.81395 0.76351 0.41907 0.91346 0.91888 0.75256 -0.14386 -0.29450 0.19173 1.17439 0.81401 0.75190 0.56281 0.93478 0.91708 0.76033 0.15044 0.07912 0.24803 1.17437 0.81399 0.74951 0.56564 0.91650 0.93533 0.76396 0.05735 0.15812 0.23889 1.17444 0.81407 0.76219 0.47549 0.90210 0.94255 0.75232 0.05184 0.07792 0.24540 1.17443 0.81423 0.75435 0.60479 0.94201 0.92868 0.73602 0.21382 0.12611 0.26564 0.51549 0.23700 0.51287 0.26427 0.51333 0.26033 0.50905 0.24115 0.50983 0.25437 0.51035 0.21880 0.51222 0.22053 0.51488 0.25115 0.51629 0.25642 0.51590 0.26482 0.51229 0.26704 0.51433 0.27070</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.294571 -0.291617 -0.250343 -0.040131 -0.346927 -0.289683 0.190581 0.224969 -0.360217 -0.344474 0.490785 -0.392891 -0.373643 -0.198339 -0.560073 0.247508 0.222861 0.226337 0.249800 0.235800 0.270843 0.267251 0.233975 0.227283 0.219284 0.220663 0.214970</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">1.25922987e+00 1.13256300e+00 1.82822557e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2006 2.8787 0.0465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3050</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.6971 -83.8524 -88.8107</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.4608 -1.5429 -0.0915</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9104 3.9344 -1.0240 -6.4608 -1.5429 -0.0915</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">190.4684 20.1282 10.2367 8.8033 9.3801 19.5441 -28.7238 -4.7561 -0.7099 -11.3250</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6446.6941 -874.6108 -142.0236 26.4435 -84.9372 -55.7112 26.4671 2.2581 34.4264 -987.4052 -1037.6191 -177.6937 14.8036 -2.5331 -12.6578</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">-689.2042745</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.567E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.142E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.1638063,2.9251031,-0.7612968,-4.8034206,-1.1471372,-0.0680071</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2592299 1.132563 0.0182823</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="-5.47046757"
                        y3="0.72543508"
                        z3="-0.22163076">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013268 -0.000017093 -0.000026458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000010883 0.000009017 0.000001151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002006 0.000010664 -0.000006630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000048940 -0.000014212 0.000016263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000026838 0.000050724 0.000029676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000017139 0.000004362 -0.000006911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004219 -0.000020946 0.000001952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000000629 0.000002418 -0.000001597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009825 0.000003749 -0.000003202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010941 -0.000009422 0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002301 -0.000005394 -0.000000922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004534 0.000001037 -0.000000230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013958 0.000000913 0.000001992</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003975 -0.000001384 0.000004406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001530 0.000002165 0.000009894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002657 0.000005158 -0.000002151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001255 -0.000011815 -0.000005262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000560 -0.000005282 -0.000005754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001147 0.000003829 -0.000004008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002300 0.000000351 -0.000002028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002951 -0.000002013 -0.000003693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003552 0.000003545 0.000001245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002942 -0.000002757 -0.000002601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001809 -0.000000596 0.000000806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002483 -0.000001402 -0.000002536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001674 -0.000004023 0.000001119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001380 -0.000001593 0.000003424</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.78729003"
                        y3="-0.0490829"
                        z3="-0.14742557"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.25621447"
                        y3="-2.28714838"
                        z3="0.23304626"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.99664634"
                        y3="0.79104841"
                        z3="-0.55069121"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.5693123"
                        y3="1.7263749"
                        z3="0.46747453"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.22487961"
                        y3="-0.4390398"
                        z3="-0.13435232"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87911865"
                        y3="-1.10292355"
                        z3="0.05158827"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.53341595"
                        y3="-0.63968992"
                        z3="0.01944796"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.55869169"
                        y3="-1.60364116"
                        z3="0.19878406"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.88460707"
                        y3="0.72349774"
                        z3="-0.18019424"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.27564584"
                        y3="0.15306713"
                        z3="-0.0221007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.90759714"
                        y3="-1.20894589"
                        z3="0.1773554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.23439848"
                        y3="1.11088038"
                        z3="-0.19995175"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.71049577"
                        y3="0.5048901"
                        z3="-0.03471802"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.25417678"
                        y3="1.74022357"
                        z3="-0.21852996"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.77948928"
                        y3="1.17478713"
                        z3="-1.55536694"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.39447208"
                        y3="1.52855423"
                        z3="1.53237755"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.75196741"
                        y3="2.77257194"
                        z3="0.195558"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.37892431"
                        y3="-1.28100336"
                        z3="-0.83266908"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.50942541"
                        y3="-0.77229057"
                        z3="0.87958693"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.27479563"
                        y3="-2.64975504"
                        z3="0.35262049"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.08980049"
                        y3="1.4619824"
                        z3="-0.31661794"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69493488"
                        y3="-1.95960468"
                        z3="0.31604566"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.48541373"
                        y3="2.16560138"
                        z3="-0.35417598"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.3961724"
                        y3="-0.34055396"
                        z3="0.12295519"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.33919708"
                        y3="1.88481298"
                        z3="-0.20874726"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.64616451"
                        y3="2.63725187"
                        z3="-0.38356857"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102952</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12O3)]</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="-5.47047"
                        y3="0.72544"
                        z3="-0.22163"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.78729"
                        y3="-0.04908"
                        z3="-0.14743"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.25621"
                        y3="-2.28715"
                        z3="0.23305"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.99665"
                        y3="0.79105"
                        z3="-0.55069"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.56931"
                        y3="1.72638"
                        z3="0.46748"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.22488"
                        y3="-0.43904"
                        z3="-0.13435"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.87912"
                        y3="-1.10292"
                        z3="0.05159"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.53342"
                        y3="-0.63969"
                        z3="0.01945"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.55869"
                        y3="-1.60364"
                        z3="0.19878"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.88461"
                        y3="0.7235"
                        z3="-0.18019"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.27565"
                        y3="0.15307"
                        z3="-0.0221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.9076"
                        y3="-1.20895"
                        z3="0.17736"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2344"
                        y3="1.11088"
                        z3="-0.19995"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.7105"
                        y3="0.50489"
                        z3="-0.03472"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.25418"
                        y3="1.74022"
                        z3="-0.21853"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.77949"
                        y3="1.17479"
                        z3="-1.55537"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.39447"
                        y3="1.52855"
                        z3="1.53238"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.75197"
                        y3="2.77257"
                        z3="0.19556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.37892"
                        y3="-1.2810"
                        z3="-0.83267"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.50943"
                        y3="-0.77229"
                        z3="0.87959"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.2748"
                        y3="-2.64976"
                        z3="0.35262"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0898"
                        y3="1.46198"
                        z3="-0.31662"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.69494"
                        y3="-1.95961"
                        z3="0.31605"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.48541"
                        y3="2.1656"
                        z3="-0.35418"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.39617"
                        y3="-0.34055"
                        z3="0.12296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.3392"
                        y3="1.88481"
                        z3="-0.20875"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.64616"
                        y3="2.63725"
                        z3="-0.38357"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 12 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</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/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/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-6802.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=000102952-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">000102952</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000069 0.000024 0.028355 0.008360</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">-7.440381e-07</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">880.2485287758</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-5.470468"
                                 y3="0.725435"
                                 z3="-0.221631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.78729"
                                 y3="-0.049083"
                                 z3="-0.147426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.256214"
                                 y3="-2.287148"
                                 z3="0.233046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.996646"
                                 y3="0.791048"
                                 z3="-0.550691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.569312"
                                 y3="1.726375"
                                 z3="0.467475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.22488"
                                 y3="-0.43904"
                                 z3="-0.134352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.879119"
                                 y3="-1.102924"
                                 z3="0.051588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.533416"
                                 y3="-0.63969"
                                 z3="0.019448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.558692"
                                 y3="-1.603641"
                                 z3="0.198784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.884607"
                                 y3="0.723498"
                                 z3="-0.180194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.275646"
                                 y3="0.153067"
                                 z3="-0.022101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.907597"
                                 y3="-1.208946"
                                 z3="0.177355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.234398"
                                 y3="1.11088"
                                 z3="-0.199952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.710496"
                                 y3="0.50489"
                                 z3="-0.034718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.254177"
                                 y3="1.740224"
                                 z3="-0.21853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.779489"
                                 y3="1.174787"
                                 z3="-1.555367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.394472"
                                 y3="1.528554"
                                 z3="1.532378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.751967"
                                 y3="2.772572"
                                 z3="0.195558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.378924"
                                 y3="-1.281003"
                                 z3="-0.832669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.509425"
                                 y3="-0.772291"
                                 z3="0.879587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.274796"
                                 y3="-2.649755"
                                 z3="0.35262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0898"
                                 y3="1.461982"
                                 z3="-0.316618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.694935"
                                 y3="-1.959605"
                                 z3="0.316046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.485414"
                                 y3="2.165601"
                                 z3="-0.354176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.396172"
                                 y3="-0.340554"
                                 z3="0.122955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.339197"
                                 y3="1.884813"
                                 z3="-0.208747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.646165"
                                 y3="2.637252"
                                 z3="-0.383569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.764463 0.000000 5.200223 2.331466 0.000000 1.511535 2.397853 4.195176 0.000000 1.512888 3.357082 5.209601 1.496478 0.000000 2.531064 1.489598 2.725093 1.510655 2.618915 0.000000 4.949549 1.405333 1.255991 3.697140 4.668556 2.444977 0.000000 6.161843 2.400487 2.441827 4.784719 5.642413 3.766790 1.486901 0.000000 7.416902 3.705686 2.896904 6.095739 6.979515 4.934555 2.493052 1.418645 0.000000 6.355210 2.781544 3.717240 4.895760 5.583052 4.271005 2.549563 1.421785 2.452262 0.000000 8.767093 5.068520 5.153397 7.319335 8.016131 6.528402 4.341085 2.854823 2.466322 2.463220 0.000000 8.607729 4.846930 4.301505 7.224860 8.037689 6.188472 3.790287 2.446574 1.405627 2.820402 1.424894 0.000000 7.714532 4.185958 4.890650 6.249098 6.864019 5.675409 3.828601 2.450708 2.825631 1.404418 1.425915 2.444821 0.000000 10.185068 6.522332 6.593087 8.727109 9.373316 7.991941 5.816899 4.331396 3.799249 3.834890 1.477408 2.496528 2.554523 0.000000 10.772549 7.265599 7.668692 9.305321 9.847423 8.755038 6.765632 5.292089 5.001219 4.486462 2.544059 3.789560 3.084718 1.362140 0.000000 2.200041 2.729288 4.642233 1.097172 2.240527 2.220656 4.022738 4.936954 6.268404 4.883498 7.291759 7.307642 6.165069 8.651068 9.149534 0.000000 2.208917 3.479666 5.108474 2.245297 1.097142 2.831494 4.634126 5.592345 6.857790 5.608003 7.946010 7.915188 6.864207 9.295382 9.808512 3.168205 0.000000 2.209312 4.107150 6.149997 2.248074 1.096280 3.571454 5.480798 6.293633 7.679562 6.009231 8.446997 8.632597 7.192145 9.733119 10.067777 2.562102 1.860772 0.000000 2.962046 2.126143 2.579530 2.180479 3.485932 1.104662 2.657564 4.055094 5.054507 4.756201 6.855427 6.367550 6.134396 8.322551 9.167083 2.591071 3.810301 4.401587 0.000000 2.702139 2.131557 2.791015 2.174191 2.745274 1.104579 2.777303 4.135455 5.180777 4.761096 6.906990 6.470083 6.140296 8.368647 9.182555 3.129385 2.550163 3.818096 1.790988 0.000000 7.564407 4.048446 2.559647 6.359497 7.301870 5.037012 2.668830 2.168181 1.094814 3.437292 3.464048 2.184648 3.920274 4.680369 5.952613 6.619164 7.140777 8.108525 4.993546 5.166366 0.000000 5.609644 2.415659 4.021176 4.147768 4.732022 3.825468 2.766428 2.174111 3.438216 1.093475 3.456821 3.913802 2.176278 4.727190 5.172797 4.072883 4.850970 5.042091 4.452227 4.401966 4.331106 0.000000 9.565728 5.824061 4.962666 8.214484 9.050257 7.099212 4.661095 3.438800 2.168869 3.917045 2.180259 1.096643 3.439084 2.688519 4.050400 8.318270 8.892987 9.682880 7.198578 7.323257 2.516886 5.010441 0.000000 8.086266 4.817008 5.845647 6.629111 7.115981 6.280122 4.708289 3.437957 3.920684 2.161600 2.187472 3.442140 1.095094 2.794817 2.804531 6.455508 7.162244 7.283564 6.818980 6.789070 5.015258 2.497090 4.350800 0.000000 10.924236 7.194455 6.932214 9.484690 10.183406 8.625453 6.321833 4.873048 4.040717 4.645248 2.182048 2.636298 3.493958 1.099904 2.113389 9.450173 10.066616 10.615157 8.876935 8.948103 4.729788 5.621383 2.356442 3.870527 0.000000 11.866445 8.353652 8.677022 10.399178 10.930597 9.842632 7.816549 6.335004 5.932000 5.576918 3.524078 4.636410 4.177131 2.141761 1.094655 10.232562 10.879802 11.133979 10.239802 10.258656 6.820967 6.264614 4.695432 3.866734 2.439586 0.000000 10.296967 6.975780 7.711550 8.839377 9.299408 8.454527 6.686332 5.274038 5.277954 4.225297 2.860097 4.257992 2.860096 2.161667 1.096164 8.631544 9.307695 9.416931 8.941838 8.929401 6.313521 4.705975 4.746092 2.211824 3.112299 1.860936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12O3</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="5.365175"
                                 y3="-0.663349"
                                 z3="-0.125854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.676911"
                                 y3="0.090192"
                                 z3="-0.117701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.130759"
                                 y3="2.348565"
                                 z3="0.07518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.892124"
                                 y3="-0.765872"
                                 z3="-0.448881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.469987"
                                 y3="-1.609494"
                                 z3="0.643741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.11189"
                                 y3="0.48942"
                                 z3="-0.136546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.761637"
                                 y3="1.150878"
                                 z3="-0.007338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.647787"
                                 y3="0.67721"
                                 z3="-0.001391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.679554"
                                 y3="1.645906"
                                 z3="0.096791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.989811"
                                 y3="-0.700157"
                                 z3="-0.087141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.384699"
                                 y3="-0.134441"
                                 z3="0.022069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.02581"
                                 y3="1.241851"
                                 z3="0.107738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.337003"
                                 y3="-1.096792"
                                 z3="-0.075138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.81719"
                                 y3="-0.495612"
                                 z3="0.038199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.352555"
                                 y3="-1.745532"
                                 z3="-0.042478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.678434"
                                 y3="-1.23324"
                                 z3="-1.418258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.292857"
                                 y3="-1.324992"
                                 z3="1.688443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.659778"
                                 y3="-2.67344"
                                 z3="0.459815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.261038"
                                 y3="1.271417"
                                 z3="-0.902387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.39329"
                                 y3="0.907692"
                                 z3="0.846285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.402694"
                                 y3="2.70305"
                                 z3="0.163229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.190033"
                                 y3="-1.442134"
                                 z3="-0.161393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.818202"
                                 y3="1.996199"
                                 z3="0.183239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.580927"
                                 y3="-2.162326"
                                 z3="-0.141235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.508563"
                                 y3="0.355444"
                                 z3="0.124776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.436608"
                                 y3="-1.896006"
                                 z3="-0.021121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.738498"
                                 y3="-2.64912"
                                 z3="-0.132136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 12 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5499320 0.2229827 0.1972853</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= 6555 NPrTT= 33762 LenC2= 5714 LenP2D= 19006.</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= 174 RedAO= T EigKep= 6.85D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27.</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">-688.978378625501</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-688.917703420140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060675205361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.097327768786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179624348646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.138138878288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040811109502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.198761390667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060622512379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.203680389297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004918998631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204170610919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000490221621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204279752396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109141478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204290608408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010856011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204288076530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002531878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204287842407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204288276920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204288295910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204288316958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204288318737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204288318794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.204288318806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-689.204288319</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">6.858963296539e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.368812728680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.113463581931e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</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=  15225 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523648 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=118595634.</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= 15225 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 5.76D+02 2.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.29D+02 2.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 5.81D-01 7.60D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 2.51D-04 1.59D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 5.31D-08 1.96D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 4.43D-12 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.17D-15 2.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 391 with 84 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 151.92 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">235.643 25.885 149.578 1.566 1.138 70.544</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">405.270 79.123 333.482 0.868 6.530 109.379</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">PT1129.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T09:40:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.81295 -18.78431 -18.76387 -10.03351 -9.96910 -9.96651 -9.95862 -9.93655 -9.93448 -9.92398 -9.92368 -9.92253 -9.92147 -9.92104 -9.91188 -1.01205 -0.97171 -0.93394 -0.79950 -0.73919 -0.70449 -0.69157 -0.67493 -0.61459 -0.59786 -0.56564 -0.55329 -0.52874 -0.51322 -0.48247 -0.46620 -0.45159 -0.43733 -0.42176 -0.41432 -0.40685 -0.40296 -0.38953 -0.38137 -0.37104 -0.35907 -0.34846 -0.34159 -0.34078 -0.32456 -0.31835 -0.30658 -0.28545 -0.27979 -0.26330 -0.24329 -0.23457 -0.22484 -0.21814</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.10307 -0.05405 -0.04042 0.00168 0.02384 0.02493 0.08402 0.08764 0.09157 0.09562 0.10240 0.10402 0.10575 0.11036 0.14052 0.14667 0.14927 0.15784 0.16107 0.16937 0.18506 0.18899 0.20376 0.21351 0.21776 0.22516 0.23864 0.24879 0.25823 0.26363 0.26865 0.27286 0.27732 0.29104 0.29575 0.29675 0.31348 0.31911 0.32652 0.33175 0.34431 0.34883 0.35339 0.35978 0.36053 0.36983 0.38190 0.38777 0.39222 0.39889 0.40978 0.41137 0.41626 0.42577 0.43138 0.44937 0.45938 0.48547 0.49173 0.49478 0.51210 0.52604 0.55370 0.58611 0.61725 0.61907 0.65306 0.66414 0.70107 0.71253 0.72020 0.74606 0.75766 0.77492 0.79762 0.81957 0.84401 0.85904 0.87367 0.89904 0.91622 0.92210 0.94354 0.95166 0.96951 0.98063 1.02170 1.03877 1.04661 1.08008 1.09629 1.11868 1.14220 1.14758 1.17523 1.20062 1.24791 1.28679 1.30536 1.33990 1.40039 1.45770 1.59289 1.66723 1.75289 22.25813 22.39726 22.45504 22.50306 22.53942 22.56112 22.58974 22.60212 22.64853 22.69349 22.73112 22.77015 41.46318 41.50696 41.55096</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.294585 -0.291618 -0.250337 -0.040150 -0.346943 -0.289592 0.190544 0.225020 -0.360265 -0.344503 0.490662 -0.392823 -0.373694 -0.198318 -0.560019 0.247499 0.222869 0.226351 0.249771 0.235785 0.270887 0.267282 0.233965 0.227334 0.219274 0.220660 0.214944</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.294585 -0.291618 -0.250337 0.207349 0.102277 0.195964 0.190544 0.225020 -0.089378 -0.077222 0.490662 -0.158858 -0.146360 0.020956 -0.124415</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">-1.25166643e+00 -1.13548174e+00 1.11870768e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35642878e+02 2.58847516e+01 1.49578238e+02 1.56641547e+00 1.13799807e+00 7.05438201e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-1.7008 0.0005 0.0006 0.0006 5.9976 9.5638 19.6912 36.5427 55.4959</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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="75">19.6322 36.5353 55.4766 63.0891 69.2578 108.8533 151.6690 174.1021 237.5804 241.1388 282.2748 292.7641 383.0684 397.9393 408.0444 457.2395 479.1090 514.9112 601.1883 633.5513 639.5736 692.6199 725.4601 769.2506 781.3039 793.8773 816.9031 853.1506 876.7004 886.7695 913.3313 941.9182 970.2105 987.3439 996.1974 1007.6953 1013.4414 1027.8069 1031.5533 1056.5737 1096.7619 1112.7217 1125.0659 1140.1890 1186.4503 1200.4623 1220.6636 1236.2513 1249.3800 1294.3732 1321.7640 1337.7108 1377.8640 1412.6968 1419.0088 1437.9982 1467.4337 1481.8995 1502.4689 1565.1915 1618.3368 1620.7730 1643.6205 3018.0536 3070.4538 3082.5607 3092.7839 3105.3978 3114.7551 3129.4411 3143.3663 3162.8184 3176.4487 3179.7713 3206.8699</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">3.3274 4.3395 4.0815 4.4377 4.7777 3.1729 4.0007 4.2818 5.9171 3.8245 3.6818 5.6833 4.4234 2.3893 2.7783 2.5413 4.0271 5.5301 4.1401 6.9410 2.2944 2.6784 6.4899 5.3840 3.3502 4.4117 7.1266 1.3046 1.7015 1.1707 6.3803 1.3373 1.8862 1.3596 1.3581 3.3198 1.2005 1.4064 1.5097 5.1490 1.3803 1.3366 1.3973 1.5340 1.1853 1.3014 2.2265 1.4930 3.1389 1.3658 1.3188 1.4702 3.8252 2.0430 3.9054 1.2794 1.1279 1.1874 2.5742 6.8128 7.5133 8.6364 4.3418 1.0575 1.0531 1.1058 1.0769 1.0754 1.0933 1.0893 1.0887 1.0953 1.0956 1.1192 1.1141</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0008 0.0034 0.0074 0.0104 0.0135 0.0222 0.0542 0.0765 0.1968 0.1310 0.1728 0.2870 0.3824 0.2229 0.2725 0.3130 0.5446 0.8639 0.8816 1.6415 0.5530 0.7570 2.0124 1.8771 1.2049 1.6382 2.8021 0.5595 0.7705 0.5424 3.1358 0.6990 1.0461 0.7809 0.7941 1.9862 0.7264 0.8753 0.9465 3.3867 0.9783 0.9750 1.0421 1.1750 0.9831 1.1050 1.9546 1.3444 2.8868 1.3482 1.3575 1.5501 4.2787 2.4022 4.6333 1.5588 1.4309 1.5364 3.4238 9.8336 11.5937 13.3668 6.9107 5.6753 5.8495 6.1907 6.0691 6.1101 6.2493 6.2854 6.3377 6.4558 6.5131 6.6671 6.7504</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.0824 1.6589 0.1191 0.8687 2.8834 1.1921 1.6195 3.8787 0.5065 6.0639 6.1409 23.5597 11.3503 0.9252 0.3282 10.6377 6.5881 1.9459 0.3692 1.1334 2.0622 29.7667 2.2158 4.2991 4.1746 36.5901 9.6710 2.5444 47.5126 5.2881 13.8915 86.5222 17.3151 1.3948 2.1576 71.6161 16.6006 0.4107 8.3420 375.1831 4.7088 9.9312 8.9516 7.1476 102.5408 2.0405 22.6535 11.5982 334.0399 1.8067 1.5700 7.4967 12.2135 3.1180 15.0040 12.3871 8.4628 4.2942 11.7767 15.1341 221.8678 90.7648 12.0358 16.0188 21.9299 10.1673 19.8792 5.7722 18.2234 13.3690 8.5085 6.5174 2.9558 28.0710 21.0229</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-4.751967"
                        y3="2.772572"
                        z3="0.195558"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.378924"
                        y3="-1.281003"
                        z3="-0.832669"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.509425"
                        y3="-0.772291"
                        z3="0.879587"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.274796"
                        y3="-2.649755"
                        z3="0.35262"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0898"
                        y3="1.461982"
                        z3="-0.316618"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.694935"
                        y3="-1.959605"
                        z3="0.316046"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.485414"
                        y3="2.165601"
                        z3="-0.354176"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.396172"
                        y3="-0.340554"
                        z3="0.122955"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.339197"
                        y3="1.884813"
                        z3="-0.208747"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.646165"
                        y3="2.637252"
                        z3="-0.383569"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O3/c1-2-9-3-5-10(6-4-9)12(13)15-8-11-7-14-11/h2-6,11H,1,7-8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,13,9,10,5,6,11,8,4,7,3,1,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.1/rA:27OOO1CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s1s4;s2s4;s2s3;s7;s8;s8;;s9s11;s10s11;s11;s14;s4;s5;s5;s6;s6;s9;s10;s12;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
