<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.85932"
                        y3="-2.44082"
                        z3="-0.66724"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.48071"
                        y3="-1.16542"
                        z3="-2.46199"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.2956"
                        y3="-0.44798"
                        z3="2.06147"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.34551"
                        y3="-0.28862"
                        z3="-0.16794"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.34971"
                        y3="-0.12829"
                        z3="-0.20809"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.77064"
                        y3="1.2136"
                        z3="-0.85621"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.19251"
                        y3="-0.4481"
                        z3="1.04266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14863"
                        y3="-0.10967"
                        z3="0.0953"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.51683"
                        y3="2.42603"
                        z3="0.04557"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.57018"
                        y3="-1.23381"
                        z3="-1.26062"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.05619"
                        y3="-0.10655"
                        z3="-0.97931"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.64503"
                        y3="-0.06168"
                        z3="1.40433"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9268"
                        y3="3.72296"
                        z3="-0.6477"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6737"
                        y3="-0.38142"
                        z3="0.83063"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.43121"
                        y3="-0.07049"
                        z3="-0.74427"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.0245"
                        y3="-0.02543"
                        z3="1.63666"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.92085"
                        y3="-0.03175"
                        z3="0.56591"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.22848"
                        y3="1.34062"
                        z3="-1.81785"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.84449"
                        y3="1.1681"
                        z3="-1.14335"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.91596"
                        y3="0.23854"
                        z3="1.87778"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.93812"
                        y3="-1.47454"
                        z3="1.41462"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.55617"
                        y3="2.47333"
                        z3="0.32317"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.0749"
                        y3="2.32185"
                        z3="0.99621"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.68953"
                        y3="-0.13183"
                        z3="-2.00942"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.97046"
                        y3="-0.04687"
                        z3="2.25956"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.75345"
                        y3="4.58977"
                        z3="0.00012"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.35869"
                        y3="3.8865"
                        z3="-1.57117"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.99016"
                        y3="3.72152"
                        z3="-0.91602"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.12406"
                        y3="-0.07199"
                        z3="-1.58535"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.39769"
                        y3="0.00823"
                        z3="2.65953"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.99364"
                        y3="-0.00548"
                        z3="0.74828"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.00447"
                        y3="-3.16641"
                        z3="-1.33479"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.28744"
                        y3="-0.4282"
                        z3="1.99102"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C13H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/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-14211.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=000235914.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 32 10 14 33 14 6 7 8 10 9 18 19 14 20 21 11 12 13 22 23 15 24 16 25 26 27 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3757 0.9966 1.2066 1.3806 0.9945 1.2071 1.5485 1.5417 1.5289 1.5423 1.5322 1.1112 1.1125 1.4978 1.116 1.121 1.4066 1.4008 1.5267 1.1093 1.1072 1.3954 1.0937 1.3994 1.0894 1.0959 1.0965 1.0967 1.3992 1.0897 1.3964 1.0893 1.0885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 14 6 6 6 7 7 8 5 5 5 9 9 18 5 5 5 14 14 20 5 5 11 6 6 6 13 13 22 1 1 2 8 8 15 8 8 16 9 9 9 26 26 27 3 3 4 11 11 17 12 12 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">32 33 7 8 10 8 10 10 9 18 19 18 19 19 14 20 21 20 21 21 11 12 12 13 22 23 22 23 23 2 5 5 15 24 24 16 25 25 26 27 28 27 28 28 4 7 7 17 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">112.364 112.6507 111.7594 109.81 107.2577 112.1653 109.0752 106.5141 113.2256 109.186 109.5699 109.7589 110.1307 104.6112 114.6155 110.1203 109.5769 108.8815 108.1892 105.001 118.7356 122.2187 119.0257 111.1294 109.9524 110.3263 109.7035 109.54 106.0615 119.6534 111.3826 128.9214 120.4754 120.2116 119.313 120.356 120.975 118.6683 111.1625 111.717 111.738 107.3325 107.399 107.2476 119.3736 108.4883 132.138 120.2152 119.7671 120.0177 120.3534 119.6308 120.0158 119.5707 120.1615 120.2677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">32 32 33 33 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 7 7 10 10 6 6 7 7 8 8 5 5 5 18 18 18 19 19 19 5 5 20 20 21 21 5 5 12 12 5 5 11 11 6 6 6 22 22 22 23 23 23 8 8 24 24 8 8 25 25 11 11 29 29 12 12 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">2 5 4 7 9 18 19 9 18 19 9 18 19 14 20 21 14 20 21 14 20 21 11 12 11 12 11 12 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 3 4 3 4 3 4 15 24 15 24 16 25 16 25 26 27 28 26 27 28 26 27 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">2.154 179.9882 -1.115 178.7711 -64.386 173.0098 58.9828 60.7527 -61.8515 -175.8785 176.1111 53.5069 -60.5201 -51.8948 71.2627 -173.7222 -175.7178 -52.5603 62.4548 66.5305 -170.312 -55.2969 67.9851 -110.371 -167.1098 14.5342 -47.8445 133.7994 150.707 -31.7125 29.4978 -152.9216 -91.7605 85.82 -179.0659 -57.409 59.2296 -56.7803 64.8765 -178.4849 57.8745 179.5314 -63.83 169.3646 -10.7692 45.544 -134.5899 -68.0544 111.8118 -179.0826 0.8816 -0.6732 179.2911 179.0161 -0.6829 0.6647 -179.0343 -179.5155 60.613 -59.5454 58.6824 -61.189 178.6525 -57.3535 -177.2249 62.6167 0.2504 -179.7855 -179.7141 0.2499 -0.2357 179.7862 179.4702 -0.5079 0.1874 -179.8881 -179.7765 0.148 -0.1954 179.8802 179.7826 -0.1418</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 8397 LenP2D= 27933.</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= 202 RedAO= T EigKep= 7.88D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 11 out of a maximum of 181</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="93">0.00158 0.00281 0.00324 0.00409 0.00591 0.00741 0.01282 0.01491 0.01949 0.02033 0.02044 0.02078 0.02097 0.02108 0.02118 0.02121 0.02128 0.02153 0.03321 0.03642 0.03775 0.04513 0.04590 0.04690 0.04800 0.04912 0.05504 0.05529 0.05565 0.05770 0.07735 0.08167 0.08644 0.09784 0.11938 0.12355 0.13153 0.15181 0.15640 0.15864 0.15941 0.16000 0.16000 0.16000 0.16001 0.16006 0.16060 0.16111 0.16408 0.21393 0.21973 0.21995 0.22136 0.22832 0.23538 0.24233 0.24906 0.25711 0.26409 0.26984 0.27542 0.28983 0.29522 0.30262 0.30903 0.31564 0.31633 0.32381 0.32395 0.32545 0.32669 0.33026 0.34004 0.34061 0.34153 0.34453 0.34835 0.34880 0.34954 0.35054 0.35932 0.41656 0.41769 0.45369 0.45705 0.45864 0.46103 0.46875 0.48364 0.48623 0.50079 0.87108 1.00794</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.26732907D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00117580 0.00000077</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000060 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.64813 1.88009 2.35988 2.65008 1.88210 2.36261 2.96458 2.92681 2.94406 2.91775 2.91816 2.08772 2.08949 2.86323 2.08514 2.08894 2.68571 2.67862 2.91911 2.09309 2.09502 2.66497 2.07111 2.67273 2.06741 2.08871 2.09000 2.09047 2.67300 2.07068 2.66759 2.07093 2.07034 1.89992 1.90448 1.95114 1.91473 1.88432 1.94165 1.92155 1.84673 2.00343 1.88412 1.89298 1.90541 1.92169 1.84971 1.98953 1.93540 1.92675 1.88440 1.85778 1.86415 2.07322 2.14523 2.06444 1.94424 1.91794 1.92912 1.91063 1.89757 1.86241 2.12264 1.95711 2.20134 2.11087 2.08781 2.08441 2.10865 2.10830 2.06624 1.94304 1.93520 1.93899 1.88274 1.88278 1.87851 2.12374 1.92662 2.23268 2.09991 2.08736 2.09592 2.10152 2.08600 2.09566 2.08096 2.10129 2.10093 0.03746 3.11368 -0.02017 3.10416 -1.04531 3.10864 1.11182 1.11720 -1.01203 -3.00885 3.12183 0.99259 -1.00423 -1.08031 1.05060 3.11307 3.05557 -1.09671 0.96577 1.01404 -3.13824 -1.07576 1.07753 -2.03759 -3.03761 0.13046 -0.95098 2.21709 2.72486 -0.48566 0.59052 -2.62000 -1.50929 1.56338 -3.04354 -0.92299 1.12800 -0.92589 1.19466 -3.03753 1.09790 -3.06474 -1.01375 2.95386 -0.20635 0.79514 -2.36508 -1.20104 1.92193 -3.11221 0.04425 0.00414 -3.12258 3.10901 -0.03225 -0.00624 3.13570 -3.12516 1.06182 -1.02636 1.03323 -1.06297 3.13204 -0.99517 -3.09137 1.10364 0.00103 -3.13762 3.12778 -0.01087 0.00320 -3.13901 -3.13872 0.00225 -0.00416 3.14064 3.13447 -0.00392 0.00207 3.14046 -3.13890 -0.00051</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00000 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00006 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 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="171">0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00009 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00015 0.00008 0.00003 -0.00002 -0.00005 0.00012 -0.00004 0.00006 -0.00002 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00007 -0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00008 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00015 0.00006 -0.00004 0.00001 -0.00008 -0.00007 -0.00006 -0.00015 -0.00014 0.00014 0.00005 0.00006 0.00036 0.00036 0.00035 0.00038 0.00038 0.00036 0.00027 0.00027 0.00026 0.00023 0.00023 0.00008 0.00009 0.00009 0.00009 -0.00062 -0.00077 -0.00043 -0.00058 -0.00046 -0.00060 -0.00045 -0.00044 -0.00046 -0.00036 -0.00035 -0.00037 -0.00037 -0.00036 -0.00038 0.00016 0.00006 0.00018 0.00008 0.00016 0.00005 0.00002 -0.00006 0.00001 -0.00007 0.00001 0.00003 0.00002 0.00003 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 0.00004 0.00004 -0.00002 -0.00004 -0.00003 -0.00005 0.00004 0.00003 0.00004 0.00003 -0.00001 0.00000 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00002 0.00002 0.00004 0.00002 0.00000 0.00005 0.00013 -0.00003 -0.00015 0.00016 0.00010 -0.00008 -0.00002 0.00011 -0.00004 0.00000 0.00000 -0.00002 -0.00008 0.00001 0.00003 0.00000 0.00001 0.00000 0.00005 0.00004 0.00004 0.00005 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00008 0.00007 0.00011 -0.00005 0.00011 -0.00019 -0.00001 0.00003 -0.00006 -0.00003 -0.00008 0.00008 -0.00005 0.00017 -0.00006 0.00009 0.00001 -0.00008 -0.00002 0.00006 0.00002 -0.00005 0.00002 0.00004 0.00003 -0.00012 0.00002 0.00003 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00005 -0.00006 0.00018 -0.00012 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00019 0.00037 0.00000 -0.00011 0.00154 0.00151 0.00137 0.00134 0.00130 0.00116 0.00141 0.00137 0.00123 0.00040 0.00032 0.00046 0.00053 0.00045 0.00059 0.00061 0.00053 0.00067 -0.00007 0.00022 -0.00010 0.00019 -0.00019 0.00009 -0.00071 -0.00052 -0.00092 -0.00073 -0.00071 -0.00051 0.00069 0.00076 0.00070 0.00067 0.00073 0.00068 0.00088 0.00095 0.00089 -0.00066 -0.00079 -0.00067 -0.00080 -0.00070 -0.00083 0.00006 0.00026 -0.00021 -0.00001 -0.00014 -0.00018 0.00014 0.00010 0.00046 0.00043 0.00045 0.00039 0.00035 0.00038 0.00036 0.00032 0.00035 0.00016 0.00017 -0.00004 -0.00003 -0.00004 0.00013 0.00001 0.00018 -0.00005 -0.00012 -0.00006 -0.00013 -0.00001 0.00006 -0.00018 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00003 0.00001 0.00005 0.00004 -0.00001 0.00006 0.00009 -0.00007 -0.00007 0.00017 0.00008 -0.00007 -0.00001 0.00008 -0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00004 0.00002 0.00000 0.00002 0.00004 0.00004 0.00004 0.00005 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00006 0.00001 -0.00004 0.00002 0.00014 -0.00021 -0.00005 0.00015 -0.00010 0.00003 -0.00010 0.00013 -0.00008 0.00014 -0.00008 0.00007 0.00000 -0.00006 0.00001 0.00006 0.00009 -0.00008 -0.00001 0.00005 0.00002 -0.00012 0.00003 0.00004 -0.00001 0.00004 -0.00006 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00002 0.00011 -0.00013 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00017 0.00021 0.00007 -0.00015 0.00155 0.00143 0.00130 0.00128 0.00115 0.00103 0.00155 0.00142 0.00129 0.00076 0.00068 0.00080 0.00091 0.00083 0.00095 0.00088 0.00081 0.00093 0.00016 0.00045 -0.00002 0.00027 -0.00010 0.00019 -0.00134 -0.00129 -0.00135 -0.00130 -0.00116 -0.00111 0.00024 0.00032 0.00024 0.00031 0.00039 0.00031 0.00051 0.00059 0.00051 -0.00050 -0.00073 -0.00049 -0.00072 -0.00054 -0.00077 0.00008 0.00020 -0.00019 -0.00007 -0.00013 -0.00016 0.00016 0.00013 0.00040 0.00037 0.00039 0.00033 0.00030 0.00032 0.00031 0.00028 0.00030 0.00012 0.00013 0.00000 0.00001 -0.00005 0.00009 -0.00002 0.00012 -0.00001 -0.00009 -0.00002 -0.00010 -0.00003 0.00006 -0.00017 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.64816 1.88010 2.35993 2.65011 1.88208 2.36267 2.96467 2.92674 2.94399 2.91792 2.91825 2.08766 2.08948 2.86332 2.08511 2.08892 2.68574 2.67862 2.91906 2.09310 2.09506 2.66499 2.07111 2.67275 2.06746 2.08874 2.09004 2.09052 2.67301 2.07070 2.66763 2.07094 2.07036 1.89986 1.90448 1.95110 1.91476 1.88446 1.94145 1.92149 1.84688 2.00332 1.88415 1.89287 1.90554 1.92161 1.84985 1.98945 1.93547 1.92675 1.88434 1.85779 1.86421 2.07331 2.14514 2.06443 1.94429 1.91795 1.92899 1.91066 1.89760 1.86240 2.12269 1.95705 2.20137 2.11088 2.08781 2.08440 2.10865 2.10830 2.06624 1.94304 1.93522 1.93902 1.88275 1.88276 1.87846 2.12376 1.92672 2.23254 2.09991 2.08736 2.09591 2.10154 2.08597 2.09568 2.08094 2.10129 2.10095 0.03762 3.11390 -0.02011 3.10401 -1.04376 3.11007 1.11312 1.11848 -1.01088 -3.00783 3.12337 0.99401 -1.00294 -1.07955 1.05128 3.11388 3.05648 -1.09588 0.96672 1.01492 -3.13743 -1.07484 1.07769 -2.03714 -3.03763 0.13073 -0.95108 2.21728 2.72352 -0.48694 0.58917 -2.62130 -1.51046 1.56226 -3.04330 -0.92267 1.12825 -0.92558 1.19505 -3.03722 1.09841 -3.06415 -1.01323 2.95337 -0.20708 0.79464 -2.36580 -1.20158 1.92116 -3.11213 0.04445 0.00395 -3.12266 3.10888 -0.03241 -0.00608 3.13582 -3.12476 1.06220 -1.02596 1.03356 -1.06267 3.13236 -0.99486 -3.09109 1.10393 0.00115 -3.13749 3.12778 -0.01085 0.00315 -3.13892 -3.13874 0.00237 -0.00416 3.14055 3.13445 -0.00402 0.00204 3.14052 -3.13907 -0.00060</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">0.000060 0.000012 0.004748 0.001176</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">-1.201865e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 13 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 32 10 14 33 14 6 7 8 10 9 18 19 14 20 21 11 12 13 22 23 15 24 16 25 26 27 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4013 0.9949 1.2488 1.4024 0.996 1.2502 1.5688 1.5488 1.5579 1.544 1.5442 1.1048 1.1057 1.5152 1.1034 1.1054 1.4212 1.4175 1.5447 1.1076 1.1086 1.4102 1.096 1.4143 1.094 1.1053 1.106 1.1062 1.4145 1.0958 1.4116 1.0959 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">10 14 6 6 6 7 7 8 5 5 5 9 9 18 5 5 5 14 14 20 5 5 11 6 6 6 13 13 22 1 1 2 8 8 15 8 8 16 9 9 9 26 26 27 3 3 4 11 11 17 12 12 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">32 33 7 8 10 8 10 10 9 18 19 18 19 19 14 20 21 20 21 21 11 12 12 13 22 23 22 23 23 2 5 5 15 24 24 16 25 25 26 27 28 27 28 28 4 7 7 17 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">108.8576 109.1184 111.7919 109.7062 107.9634 111.2485 110.0965 105.8098 114.7878 107.9524 108.4595 109.1717 110.1044 105.9804 113.9918 110.89 110.3945 107.9682 106.443 106.808 118.7869 122.9125 118.2838 111.3965 109.8897 110.5302 109.4711 108.7227 106.7082 121.6185 112.1342 126.1277 120.9439 119.6228 119.4278 120.8165 120.7966 118.3868 111.3278 110.8787 111.096 107.8732 107.8755 107.6308 121.6815 110.387 127.9229 120.3158 119.5969 120.0871 120.4085 119.5188 120.0727 119.2303 120.395 120.3744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">32 32 33 33 7 7 7 8 8 8 10 10 10 6 6 6 8 8 8 10 10 10 6 6 7 7 10 10 6 6 7 7 8 8 5 5 5 18 18 18 19 19 19 5 5 20 20 21 21 5 5 12 12 5 5 11 11 6 6 6 22 22 22 23 23 23 8 8 24 24 8 8 25 25 11 11 29 29 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">2 5 4 7 9 18 19 9 18 19 9 18 19 14 20 21 14 20 21 14 20 21 11 12 11 12 11 12 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 3 4 3 4 3 4 15 24 15 24 16 25 16 25 26 27 28 26 27 28 26 27 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">2.1461 178.4009 -1.1558 177.8552 -59.8918 178.1118 63.7025 64.0111 -57.9853 -172.3946 178.8676 56.8713 -57.538 -61.8972 60.1948 178.366 175.0712 -62.8367 55.3345 58.1001 -179.8079 -61.6367 61.7379 -116.7451 -174.0423 7.4747 -54.4869 127.0302 156.1228 -27.8261 33.8342 -150.1147 -86.4761 89.5749 -174.3818 -52.8835 64.6299 -53.0493 68.449 -174.0376 62.9048 -175.5968 -58.0835 169.244 -11.8229 45.558 -135.5089 -68.8146 110.1185 -178.3167 2.5354 0.2371 -178.9108 178.1329 -1.8476 -0.3573 179.6622 -179.0587 60.838 -58.806 59.1997 -60.9035 179.4525 -57.0191 -177.1224 63.2337 0.0589 -179.7722 179.2085 -0.6226 0.1834 -179.852 -179.8356 0.129 -0.2381 179.9453 179.5921 -0.2245 0.1184 179.935 -179.846</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.859319"
                                 y3="-2.440822"
                                 z3="-0.667242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.480708"
                                 y3="-1.165424"
                                 z3="-2.461985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.295599"
                                 y3="-0.447982"
                                 z3="2.061471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.345512"
                                 y3="-0.288616"
                                 z3="-0.167936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.349713"
                                 y3="-0.128287"
                                 z3="-0.20809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.770635"
                                 y3="1.213604"
                                 z3="-0.85621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.192511"
                                 y3="-0.4481"
                                 z3="1.042655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.148628"
                                 y3="-0.109674"
                                 z3="0.0953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.516833"
                                 y3="2.42603"
                                 z3="0.045571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.570183"
                                 y3="-1.233807"
                                 z3="-1.260624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.056192"
                                 y3="-0.106546"
                                 z3="-0.979306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.645034"
                                 y3="-0.061682"
                                 z3="1.404325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.926795"
                                 y3="3.722955"
                                 z3="-0.647695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.673698"
                                 y3="-0.381417"
                                 z3="0.830632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.431211"
                                 y3="-0.070489"
                                 z3="-0.744269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.024501"
                                 y3="-0.025425"
                                 z3="1.636663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.920847"
                                 y3="-0.031746"
                                 z3="0.565905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.228479"
                                 y3="1.340623"
                                 z3="-1.817853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.844488"
                                 y3="1.168098"
                                 z3="-1.143345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.915957"
                                 y3="0.238543"
                                 z3="1.877779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.938119"
                                 y3="-1.474541"
                                 z3="1.414621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.556166"
                                 y3="2.473328"
                                 z3="0.32317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.074899"
                                 y3="2.321845"
                                 z3="0.996207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.689527"
                                 y3="-0.131833"
                                 z3="-2.009418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.970459"
                                 y3="-0.046874"
                                 z3="2.259555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.75345"
                                 y3="4.589773"
                                 z3="0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.358685"
                                 y3="3.886495"
                                 z3="-1.571174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.990158"
                                 y3="3.721516"
                                 z3="-0.91602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.12406"
                                 y3="-0.071991"
                                 z3="-1.585347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.397686"
                                 y3="0.008225"
                                 z3="2.659529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.993644"
                                 y3="-0.005475"
                                 z3="0.748281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.004471"
                                 y3="-3.166407"
                                 z3="-1.334788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.287444"
                                 y3="-0.4282"
                                 z3="1.991018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.234074 0.000000 4.165663 5.375871 0.000000 3.326027 3.773401 2.235653 0.000000 2.412123 2.484523 3.732473 3.000355 0.000000 3.660383 2.884848 4.201092 3.059473 1.548517 0.000000 2.646829 3.647426 2.336871 2.475152 1.541737 2.558306 0.000000 3.169791 3.210771 4.871492 4.505398 1.528862 2.517937 2.548126 0.000000 4.930684 4.380375 4.477202 3.926361 2.572316 1.532188 3.116302 3.034144 0.000000 1.375713 1.206628 4.368264 3.128866 1.542274 2.488685 2.511916 2.460999 3.886309 0.000000 3.747857 3.123367 6.164785 5.465334 2.526584 3.122323 3.841752 1.406577 3.752968 2.871881 0.000000 4.027838 4.548118 4.999092 5.237275 2.565801 3.545678 2.886483 1.400810 3.564911 3.658281 2.419248 0.000000 6.164177 5.233249 5.508859 4.708828 3.918972 2.522837 4.508391 4.421365 1.526663 5.007229 4.865517 5.014835 0.000000 3.126779 4.033014 1.380636 1.207097 2.558110 3.001862 1.497770 3.901888 3.626313 3.086211 5.071813 4.368386 4.699254 0.000000 4.902352 4.410504 7.298264 6.804683 3.819190 4.395104 4.971367 2.432406 4.737458 4.198939 1.395428 2.794094 5.778560 6.312440 0.000000 5.121150 5.512259 6.348439 6.625927 3.846949 4.706662 4.279567 2.429362 4.591541 4.772443 2.790609 1.399366 5.906046 5.765925 2.415840 0.000000 5.493113 5.461413 7.381535 7.307837 4.341206 5.057995 5.152385 2.812959 5.099452 4.995048 2.422852 2.425524 6.250619 6.609113 1.399214 1.396424 0.000000 4.002648 2.599769 5.258849 3.884912 2.182597 1.111226 3.508760 2.767660 2.175685 2.656117 2.831463 3.982329 2.744526 3.994871 4.066590 4.937778 4.978213 0.000000 3.771145 3.007330 3.871470 2.307924 2.188531 1.112510 2.795669 3.482196 2.181417 2.721535 4.106937 4.492187 2.759551 2.642947 5.433816 5.732364 6.131904 1.759605 0.000000 3.695854 4.581934 2.483497 3.219563 2.192270 2.906296 1.115972 2.749727 2.881213 3.483812 4.137111 2.621635 4.303401 2.137878 5.086109 3.956643 5.018839 3.917257 3.294455 0.000000 2.296533 3.915719 2.651405 3.115517 2.189021 3.522903 1.121006 2.820990 4.155266 2.711137 4.070405 2.944309 5.591712 2.132650 5.071806 4.225115 5.139215 4.344839 3.787907 1.774729 0.000000 5.208971 4.698161 5.137299 4.805477 2.805576 2.176750 3.479982 2.659856 1.109335 4.185680 3.256113 2.963242 2.168714 4.340404 3.984509 3.749894 4.201832 2.546108 3.101198 3.094870 4.360026 0.000000 5.049409 4.947040 3.706513 3.650400 2.824778 2.179960 2.772830 3.415844 1.107249 4.241543 4.427580 3.639478 2.165054 3.145028 5.390505 4.767068 5.539136 3.098089 2.549722 2.267726 3.821822 1.770960 0.000000 3.691813 2.446027 6.443878 5.363511 2.720900 3.031911 4.209670 2.173224 3.953943 2.623229 1.093715 3.414754 4.853743 5.212093 2.153562 3.884248 3.408973 2.425607 3.863828 4.694255 4.520114 3.675913 4.764071 0.000000 4.200621 5.064581 4.289449 4.957697 2.799777 3.785262 2.514014 2.172484 3.637172 4.021697 3.416518 1.089353 5.124772 3.928565 3.883145 2.146519 3.401980 4.470778 4.580372 1.945708 2.528797 3.205097 3.374962 4.329943 0.000000 7.062991 6.265672 6.007551 5.526817 4.739878 3.483118 5.163315 5.070677 2.177117 5.961304 5.559566 5.418538 1.095941 5.393499 6.307420 6.184759 6.597545 3.759999 3.769050 4.741858 6.229833 2.509740 2.497802 5.683304 5.438327 0.000000 6.411136 5.131308 6.372540 5.321820 4.239877 2.797360 5.129920 4.584593 2.184453 5.134069 4.703862 5.334471 1.096498 5.416921 5.541192 6.085991 6.183374 2.561107 3.127352 5.051077 6.163718 2.534272 3.090718 4.531467 5.649115 1.766184 0.000000 6.270175 5.343279 5.287187 4.298578 4.244197 2.789343 4.675291 5.054974 2.184863 5.166266 5.570549 5.736829 1.096696 4.511328 6.618160 6.760367 7.157029 3.096041 2.567653 4.592420 5.791173 3.094726 2.540352 5.439108 5.748938 1.767096 1.765828 0.000000 5.593598 4.813313 8.275989 7.605951 4.681309 5.112967 5.942540 3.417483 5.517054 4.846770 2.155124 3.883789 6.386857 7.220957 1.089704 3.404783 2.161203 4.581936 6.112017 6.123026 6.049183 4.780267 6.278857 2.471916 4.972836 6.930790 5.980369 7.226504 0.000000 5.931891 6.530643 6.735418 7.318018 4.720686 5.584645 4.887988 3.412833 5.291693 5.714388 3.879935 2.156899 6.590758 6.352825 3.404873 1.089337 2.158369 5.913654 6.579327 4.389954 4.748431 4.428266 5.303159 4.973579 2.460578 6.730154 6.859311 7.456671 4.307322 0.000000 6.495521 6.451342 8.404275 8.394114 5.429659 6.106346 6.208952 3.901460 6.063941 6.041578 3.409310 3.412732 7.134531 7.676995 2.161742 2.160358 1.088506 5.972235 7.191354 6.021519 6.147193 5.100627 6.504237 4.305585 4.297869 7.396292 7.012469 8.089119 2.491269 2.490008 0.000000 0.996574 2.355596 4.916673 3.888920 3.305802 4.412280 3.616184 4.003074 5.780877 1.982183 4.342439 4.915479 6.923976 3.902760 5.441387 5.909983 6.139828 4.598786 4.419300 4.682105 3.228941 6.082025 5.963171 4.113562 5.152779 7.874219 7.086349 6.970684 5.995000 6.738831 7.092817 0.000000 4.782158 5.904572 0.994541 2.359619 4.520149 4.813541 3.237035 5.765942 5.113600 5.004019 7.011990 5.972674 5.957252 1.988180 8.196791 7.331598 8.340513 5.840499 4.282573 3.438647 3.555987 5.887371 4.344288 7.198299 5.278548 6.452352 6.836735 5.563141 9.147167 7.726487 9.373456 5.416334 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6163161 0.3461819 0.3161644</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-10.03486 -9.94264 -9.92301 -9.92266 -9.90814 -9.90768 -9.90682 -9.90635 -9.90315 -9.89007 -9.88843 -9.87525 -1.04034 -1.03662 -0.95108 -0.94870 -0.80130 -0.76422 -0.70335 -0.69123 -0.68339 -0.65269 -0.60976 -0.57503 -0.56177 -0.54784 -0.53508 -0.50616 -0.47797 -0.45423 -0.44865 -0.43295 -0.42200 -0.41663 -0.41194 -0.40640 -0.39972 -0.39509 -0.37844 -0.37630 -0.36605 -0.35587 -0.34388 -0.33888 -0.33231 -0.32789 -0.32021 -0.31015 -0.30070 -0.29310 -0.28953 -0.28377 -0.27805 -0.27489 -0.24070 -0.23676 -0.23274 -0.22307</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.05220 -0.04877 -0.03895 -0.02789 0.03320 0.03934 0.07577 0.09056 0.09367 0.10290 0.10855 0.12248 0.13237 0.13299 0.13750 0.14867 0.15003 0.15141 0.16202 0.16844 0.17453 0.18557 0.19316 0.19980 0.20502 0.21275 0.21496 0.22092 0.22580 0.23244 0.23887 0.25148 0.25851 0.26416 0.27220 0.28096 0.28424 0.29101 0.30150 0.30495 0.32119 0.33031 0.33523 0.34019 0.34732 0.35873 0.36357 0.36944 0.38630 0.38700 0.40232 0.40774 0.41315 0.42043 0.42556 0.43777 0.45353 0.45856 0.46275 0.46544 0.48735 0.50361 0.50613 0.51631 0.52651 0.53254 0.55559 0.57102 0.57771 0.58448 0.60463 0.62106 0.63590 0.64175 0.64923 0.65563 0.66643 0.67723 0.71126 0.73340 0.73931 0.76133 0.76907 0.79430 0.80536 0.83100 0.84551 0.87200 0.88855 0.89251 0.90153 0.90818 0.94585 0.95332 0.96321 0.97511 0.98914 1.01621 1.03648 1.04789 1.06275 1.07547 1.09501 1.10778 1.11760 1.12743 1.15995 1.17987 1.19552 1.23083 1.24399 1.27337 1.31166 1.32751 1.39662 1.45822 1.48941 1.52432 1.56220 1.66414 1.74390 1.78770 22.31395 22.43833 22.48124 22.54541 22.56150 22.57778 22.63417 22.64997 22.67388 22.69612 22.70155 22.74109 22.80129 41.45556 41.47361 41.55529 41.57654</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.80695 -18.80642 -18.77186 -18.76582 -10.04204 -10.03486 -9.94264 -9.92301 -9.92266 -9.90814 -9.90768 -9.90682 -9.90635 -9.90315 -9.89007 -9.88843 -9.87525 -1.04034 -1.03662 -0.95108 -0.94870 -0.80130 -0.76422 -0.70335 -0.69123 -0.68339 -0.65269 -0.60976 -0.57503 -0.56177 -0.54784 -0.53508 -0.50616 -0.47797 -0.45423 -0.44865 -0.43295 -0.42200 -0.41663 -0.41194 -0.40640 -0.39972 -0.39509 -0.37844 -0.37630 -0.36605 -0.35587 -0.34388 -0.33888 -0.33231 -0.32789 -0.32021 -0.31015 -0.30070 -0.29310 -0.28953 -0.28377 -0.27805 -0.27489 -0.24070 -0.23676 -0.23274 -0.22307 -0.05220 -0.04877 -0.03895 -0.02789 0.03320 0.03934 0.07577 0.09056 0.09367 0.10290 0.10855 0.12248 0.13237 0.13299 0.13750 0.14867 0.15003 0.15141 0.16202 0.16844 0.17453 0.18557 0.19316 0.19980 0.20502 0.21275 0.21496 0.22092 0.22580 0.23244 0.23887 0.25148 0.25851 0.26416 0.27220 0.28096 0.28424 0.29101 0.30150 0.30495 0.32119 0.33031 0.33523 0.34019 0.34732 0.35873 0.36357 0.36944 0.38630 0.38700 0.40232 0.40774 0.41315 0.42043 0.42556 0.43777 0.45353 0.45856 0.46275 0.46544 0.48735 0.50361 0.50613 0.51631 0.52651 0.53254 0.55559 0.57102 0.57771 0.58448 0.60463 0.62106 0.63590 0.64175 0.64923 0.65563 0.66643 0.67723 0.71126 0.73340 0.73931 0.76133 0.76907 0.79430 0.80536 0.83100 0.84551 0.87200 0.88855 0.89251 0.90153 0.90818 0.94585 0.95332 0.96321 0.97511 0.98914 1.01621 1.03648 1.04789 1.06275 1.07547 1.09501 1.10778 1.11760 1.12743 1.15995 1.17987 1.19552 1.23083 1.24399 1.27337 1.31166 1.32751 1.39662 1.45822 1.48941 1.52432 1.56220 1.66414 1.74390 1.78770 22.31395 22.43833 22.48124 22.54541 22.56150 22.57778 22.63417 22.64997 22.67388 22.69612 22.70155 22.74109 22.80129 41.45556 41.47361 41.55529 41.57654</array>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  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="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">1.13229 0.85944 0.94791 0.87853 1.25404 1.00820 1.20861 0.49780 0.22179 0.41919 1.13244 0.85921 0.97174 0.83873 1.03452 1.29823 1.08247 0.36435 0.43838 0.18504 1.13231 0.85942 0.94908 0.88383 1.04288 1.26567 1.15734 0.24711 0.51638 0.37019 1.13244 0.85922 0.97264 0.83945 1.23068 1.02360 1.16021 0.34415 0.35721 0.28260 1.17429 0.81377 0.72072 0.60020 0.87760 0.87495 0.85978 -0.02439 0.01351 -0.06934 1.17427 0.81412 0.71849 0.67643 0.93863 0.83538 0.89427 0.22302 0.03718 0.14932 1.17418 0.81410 0.71793 0.71544 0.84740 0.95022 0.90640 0.10995 0.23302 0.14984 1.17436 0.81379 0.75157 0.41314 0.88877 0.77726 0.93237 -0.14584 0.22626 -0.26528 1.17426 0.81424 0.72215 0.61632 0.92129 0.86043 0.88838 0.18484 0.04157 0.14470 1.17460 0.81373 0.80640 0.23735 0.72286 0.83860 0.89257 0.17279 0.10853 0.10293 1.17433 0.81398 0.75087 0.54999 0.92860 0.76093 0.94777 0.02654 0.22929 0.20826 1.17433 0.81398 0.74985 0.55074 0.93645 0.77029 0.93198 0.04729 0.24553 0.15811 1.17422 0.81433 0.72513 0.68537 0.92123 0.88683 0.91212 0.22673 0.15885 0.20828 1.17460 0.81383 0.80863 0.21651 0.93058 0.71947 0.81004 0.12955 0.17727 0.05729 1.17438 0.81407 0.75435 0.52927 0.93493 0.75220 0.93540 0.06346 0.24290 0.06002 1.17438 0.81407 0.75347 0.53005 0.92484 0.75557 0.94291 0.01239 0.24353 0.11652 1.17438 0.81412 0.75536 0.52750 0.94468 0.75762 0.91988 0.14006 0.24130 -0.03275 0.51070 0.25999 0.50755 0.23704 0.50373 0.24407 0.49445 0.20052 0.51315 0.26175 0.51727 0.28528 0.51430 0.21457 0.52182 0.24877 0.51514 0.26541 0.51428 0.26866 0.51418 0.26770 0.51887 0.24928 0.51928 0.25044 0.51910 0.24675 0.46891 0.14896 0.47183 0.15048</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6977 -0.2661 2.3477</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4636</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.1296 -96.1513 -103.1349</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.8346 5.8023 1.4938</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6756 0.6540 -6.3296 -1.8346 5.8023 1.4938</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.2665 -63.8641 23.4208 21.6767 -15.3138 33.0638 -13.3695 -6.9647 -15.4970 1.7843</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2457.2494 -1277.3547 -1019.3698 -29.1953 153.2646 -50.2388 66.7619 -29.6633 -19.1236 -740.0280 -567.1498 -379.2236 -5.6110 -18.9613 -5.6576</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="0.828261"
                                 y3="-2.479616"
                                 z3="-0.583707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.596349"
                                 y3="-1.122556"
                                 z3="-2.444541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.378545"
                                 y3="-0.489137"
                                 z3="2.110706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.300237"
                                 y3="-0.603959"
                                 z3="-0.202743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.387298"
                                 y3="-0.109532"
                                 z3="-0.175811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.787788"
                                 y3="1.250803"
                                 z3="-0.846781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.202196"
                                 y3="-0.376353"
                                 z3="1.113966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.143972"
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                                 z3="0.110842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="2.497134"
                                 z3="0.040133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.237046"
                                 z3="-1.201556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.98291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.681804"
                                 y3="-0.199965"
                                 z3="1.420059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="0.861468"
                                 y3="3.79925"
                                 z3="-0.740519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.695477"
                                 y3="-0.493958"
                                 z3="0.885957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-3.440162"
                                 y3="0.004722"
                                 z3="-0.772885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.169792"
                                 z3="1.631967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.966246"
                                 y3="-0.066126"
                                 z3="0.538222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.196479"
                                 y3="1.360484"
                                 z3="-1.773524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.844504"
                                 y3="1.186112"
                                 z3="-1.165783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.03321"
                                 y3="0.42067"
                                 z3="1.85808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.881629"
                                 y3="-1.324656"
                                 z3="1.582907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.463019"
                                 y3="2.515797"
                                 z3="0.422283">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="1.24129"
                                 y3="2.460843"
                                 z3="0.926535">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-1.654484"
                                 y3="0.019707"
                                 z3="-2.005721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.025377"
                                 y3="-0.283719"
                                 z3="2.291255">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="0.726079"
                                 y3="4.6898"
                                 z3="-0.099995">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="0.180119"
                                 y3="3.897011"
                                 z3="-1.606198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.898006"
                                 y3="3.813162"
                                 z3="-1.126709">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.115589"
                                 y3="0.078717"
                                 z3="-1.632536">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.472543"
                                 y3="-0.228122"
                                 z3="2.65342">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.049141"
                                 y3="-0.043869"
                                 z3="0.702938">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="0.955773"
                                 y3="-3.171871"
                                 z3="-1.286807">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="4.353402"
                                 y3="-0.602178"
                                 z3="1.940957">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.314757 0.000000 4.210203 5.375138 0.000000 3.126321 3.550439 2.317620 0.000000 2.445021 2.493403 3.784154 2.954725 0.000000 3.739903 2.867459 4.299551 3.188625 1.568791 0.000000 2.728670 3.686034 2.396393 2.487429 1.548799 2.581453 0.000000 3.150397 3.249230 4.958483 4.481128 1.557929 2.556659 2.564152 0.000000 5.022016 4.390462 4.588791 4.134605 2.622424 1.544226 3.130758 3.135390 0.000000 1.401332 1.248793 4.366561 2.917365 1.544006 2.517763 2.534973 2.474229 3.935623 0.000000 3.802067 3.213593 6.262000 5.433938 2.565046 3.109786 3.882277 1.421216 3.778078 2.949598 0.000000 3.938567 4.579987 5.115442 5.255229 2.614605 3.652694 2.905558 1.417466 3.778638 3.648023 2.436840 0.000000 6.280912 5.215185 5.731965 5.062119 3.977727 2.551726 4.581580 4.486858 1.544726 5.062500 4.808382 5.208652 0.000000 3.096650 3.986690 1.402360 1.250242 2.569597 3.112210 1.515158 3.934421 3.761976 3.026962 5.118144 4.419534 4.943749 0.000000 4.942384 4.512051 7.419822 6.791799 3.875435 4.408372 5.025626 2.463700 4.796461 4.280044 1.410243 2.818283 5.736159 6.375461 0.000000 5.051528 5.571374 6.483997 6.652845 3.910613 4.808431 4.318221 2.462452 4.797377 4.791181 2.815705 1.414350 6.075861 5.832338 2.437946 0.000000 5.483699 5.552494 7.523137 7.323938 4.411923 5.123805 5.209656 2.855019 5.239675 5.055060 2.450176 2.452391 6.315310 6.684498 1.414491 1.411629 0.000000 4.069544 2.603007 5.351064 3.994960 2.179460 1.104776 3.516486 2.747515 2.173863 2.695388 2.750853 4.020190 2.730731 4.093506 4.008059 4.967246 4.970681 0.000000 3.848263 2.919428 3.986868 2.500192 2.186822 1.105711 2.837449 3.503563 2.186563 2.709245 4.078060 4.587226 2.824128 2.785037 5.429342 5.823683 6.183571 1.765146 0.000000 3.796839 4.591835 2.528273 3.230522 2.198870 2.840005 1.103407 2.844066 2.797373 3.502761 4.212960 2.819283 4.265797 2.131830 5.206347 4.161388 5.193607 3.843426 3.223019 0.000000 2.455808 4.042594 2.685378 3.091540 2.194078 3.541917 1.105418 2.777343 4.132721 2.796887 4.104694 2.804040 5.626112 2.113254 5.098517 4.126687 5.116361 4.352590 3.845307 1.773375 0.000000 5.256764 4.751689 5.161202 4.928045 2.823669 2.185234 3.408210 2.743132 1.107617 4.233507 3.305322 3.139484 2.180282 4.387449 4.073979 3.940000 4.353432 2.567344 3.100755 2.947842 4.231336 0.000000 5.182621 4.961940 3.830470 3.861029 2.924260 2.194199 2.843649 3.609971 1.108639 4.309619 4.541006 3.983459 2.171329 3.293502 5.553067 5.107861 5.801275 3.097215 2.523213 2.252417 3.858780 1.778190 0.000000 3.799048 2.561947 6.521907 5.309327 2.744840 2.970426 4.248522 2.181943 3.911533 2.731306 1.095985 3.432925 4.713353 5.248601 2.169967 3.911571 3.438497 2.297316 3.782713 4.723710 4.595371 3.680388 4.789862 0.000000 4.064892 5.075570 4.412406 5.003351 2.848229 3.935682 2.521245 2.189531 3.920006 3.982430 3.439431 1.094027 5.424249 3.982941 3.911948 2.160684 3.430624 4.551788 4.727340 2.218465 2.285165 3.412711 3.812199 4.353372 0.000000 7.186442 6.268749 6.224481 5.887337 4.811871 3.519687 5.231280 5.167795 2.202230 6.029059 5.538331 5.658469 1.105297 5.632227 6.305578 6.410969 6.711488 3.763711 3.829179 4.706789 6.247402 2.532394 2.507480 5.577512 5.789781 0.000000 6.490528 5.106086 6.579027 5.653632 4.259262 2.819289 5.167744 4.567625 2.197070 5.169879 4.550767 5.423118 1.105981 5.640786 5.380592 6.136129 6.123507 2.542092 3.211404 4.981359 6.158597 2.536950 3.098935 4.308001 5.841393 1.787522 0.000000 6.406111 5.271840 5.584140 4.725561 4.309753 2.806533 4.801750 5.126380 2.200010 5.206698 5.503694 5.950316 1.106230 4.820588 6.566997 6.946466 7.225671 3.054372 2.627885 4.600635 5.896797 3.107566 2.544769 5.270972 6.083838 1.787750 1.785518 0.000000 5.664518 4.929986 8.396211 7.583194 4.736399 5.102382 6.002433 3.451178 5.537282 4.946600 2.171605 3.913989 6.277672 7.284324 1.095754 3.433870 2.180705 4.500749 6.080041 6.229885 6.105794 4.847980 6.396837 2.489937 5.007685 6.859484 5.747449 7.096849 0.000000 5.834821 6.583700 6.877505 7.359992 4.787169 5.708682 4.923929 3.449342 5.536279 5.721596 3.911555 2.174562 6.820719 6.421765 3.434361 1.095887 2.178084 5.965169 6.697564 4.621180 4.615972 4.643738 5.694988 5.007431 2.474445 7.028206 6.964411 7.711300 4.344777 0.000000 6.490930 6.552995 8.556048 8.417011 5.507393 6.176370 6.273652 3.950596 6.208295 6.110713 3.444104 3.446387 7.196419 7.759844 2.183856 2.181056 1.095577 5.968384 7.247573 6.208474 6.130970 5.259579 6.774445 4.343337 4.332546 7.510359 6.943185 8.153965 2.518131 2.514755 0.000000 0.994900 2.381014 4.960845 3.642235 3.306871 4.447683 3.693151 3.956894 5.834578 1.963366 4.361021 4.807927 6.993129 3.862473 5.447853 5.815332 6.099398 4.621219 4.449326 4.775214 3.413643 6.106024 6.058702 4.185265 5.006886 7.954065 7.118479 7.050114 6.033619 6.618235 7.057087 0.000000 4.724967 5.798175 0.995962 2.388432 4.522543 4.890667 3.265732 5.813769 5.242564 4.910973 7.059453 6.070982 6.225471 1.968109 8.274836 7.452240 8.454085 5.910112 4.375429 3.475164 3.564181 5.935154 4.482900 7.215102 5.399573 6.732607 7.088110 5.910564 9.217227 7.867207 9.500117 5.344686 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5980411 0.3397430 0.3087066</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 9045 NPrTT= 46158 LenC2= 8370 LenP2D= 27765.</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= 202 RedAO= T EigKep= 8.32D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">-804.455543509216</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.438926139063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016617370153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.723438182995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.284512043932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.769464499009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046026316014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.868385318769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098920819760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871478023263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003092704494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871683832435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205809171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871742751274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058918839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871748329195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005577921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871698618553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049710642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871698330957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000287596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871698949713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000618756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871699003928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871699038348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871699039326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871699039349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.871699039353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-804.871699039</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">8.018104373059e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.390706744912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.529005566565e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.74509294e-01 -1.04674645e-01 9.23643350e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006719880 -0.023416230 0.017858385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006736604 0.015181190 -0.067063104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004931422 -0.002021627 0.029614138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027688775 0.003361882 -0.064747162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010100152 -0.005486066 -0.007295660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004086840 0.005878617 -0.009748849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017821802 -0.002215889 0.009571988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005264901 -0.002714986 -0.001483416</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003922940 -0.000610848 0.002776352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004933565 -0.003929508 0.048292434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001739311 0.000726620 -0.009085494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002768217 -0.000432097 0.007122178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000781057 0.005004606 0.001109526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019253735 -0.004365560 0.047359063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006190306 0.000439075 -0.007627756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002900246 0.000665994 0.009701407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010859234 0.000158995 0.001711926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000868717 -0.000732412 0.003941473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004422406 -0.000269783 0.002349200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007001692 -0.003263879 -0.006407985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003956904 0.008844532 -0.003267458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192092 0.000090449 -0.000542782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001213581 0.000809012 0.000562576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000970865 -0.000428249 -0.000861768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693281 -0.001023128 0.002289355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000926184 0.005437027 0.003617309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758844 -0.000235247 -0.005163175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006118689 -0.000955906 -0.001281554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002568209 -0.000035257 -0.003202788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001566116 0.000262535 0.004185716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004826562 0.000066855 0.000993548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001938871 0.005157534 -0.000875198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001600449 0.000051750 -0.004402422</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067063104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013619354</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">-804.885536894367</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553520956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016626589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553325899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000195058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553605360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000279461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553626298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553634086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553634300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553634333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885553634325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-804.885553634</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">8.009884577562e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.361790632675e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.515066083483e+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=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 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="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="202">-18.818112 -18.810346 -18.776109 -18.765844 -10.047488 -10.037207 -9.948686 -9.928232 -9.926809 -9.912687 -9.912374 -9.911458 -9.911153 -9.907635 -9.893775 -9.892364 -9.880792 -1.025584 -1.016981 -0.945156 -0.936597 -0.793818 -0.759135 -0.701471 -0.688026 -0.679652 -0.650216 -0.606734 -0.572026 -0.557229 -0.545141 -0.534414 -0.502401 -0.475677 -0.452397 -0.443635 -0.433058 -0.420638 -0.415012 -0.409947 -0.406011 -0.397175 -0.388343 -0.378003 -0.375396 -0.361561 -0.356169 -0.343407 -0.341882 -0.332918 -0.326076 -0.322059 -0.309848 -0.301796 -0.293066 -0.288786 -0.285670 -0.278206 -0.273966 -0.242366 -0.236606 -0.231563 -0.222595 -0.061501 -0.057947 -0.043239 -0.033373 0.029812 0.038213 0.077427 0.083446 0.090150 0.097903 0.106210 0.117385 0.125630 0.130622 0.135102 0.137577 0.141242 0.148137 0.151861 0.159272 0.168172 0.178733 0.187215 0.191165 0.198765 0.202802 0.206081 0.214845 0.220444 0.227076 0.232364 0.246767 0.258368 0.262535 0.269426 0.275337 0.281359 0.290073 0.293026 0.307724 0.310642 0.330518 0.332515 0.334999 0.347848 0.352904 0.360935 0.364291 0.379617 0.383880 0.395824 0.400352 0.406593 0.415534 0.424624 0.429982 0.440130 0.443661 0.450391 0.456128 0.467784 0.484188 0.495270 0.500212 0.512788 0.523117 0.531796 0.561117 0.575846 0.581684 0.594816 0.606554 0.617516 0.622867 0.630554 0.648406 0.654128 0.668178 0.701016 0.715634 0.733716 0.752826 0.764682 0.792710 0.797723 0.830542 0.852318 0.868645 0.886550 0.890685 0.903164 0.906706 0.947337 0.948998 0.962078 0.976103 0.992827 1.008525 1.030605 1.052039 1.060400 1.067799 1.087332 1.090406 1.109858 1.139411 1.152116 1.163239 1.170832 1.223946 1.225988 1.260798 1.299877 1.316343 1.363454 1.448469 1.483405 1.520289 1.576018 1.668491 1.732759 1.779372 22.307967 22.432420 22.467636 22.543087 22.555790 22.573782 22.622342 22.641349 22.663117 22.684318 22.693844 22.727254 22.780317 41.449757 41.476334 41.541526 41.569387</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="202">29.115929 29.115714 29.116771 29.116548 15.956969 15.956443 15.957575 15.954938 15.954265 15.954957 15.954726 15.955566 15.956003 15.954094 15.956799 15.958304 15.957564 2.503183 2.513741 2.855476 2.853939 1.454132 1.472047 1.401360 1.574376 1.614654 1.623446 1.538822 1.729415 1.610675 1.613112 1.442218 1.412665 1.235962 1.340747 1.436483 1.912011 1.373788 1.909685 2.016738 1.218178 1.386994 1.545003 1.254890 1.376480 1.532620 1.417266 1.863873 1.978848 1.423531 1.259751 1.246194 1.379481 1.404386 1.429673 1.606201 1.705906 1.518617 2.395132 2.402013 1.985597 1.201833 1.629925 2.137665 2.008211 1.485776 1.819698 1.573128 1.554783 1.211569 1.588649 1.137649 1.195902 1.503718 1.324489 1.831110 1.386586 1.490106 1.406298 1.337063 1.672150 1.773762 1.346167 1.349810 1.188351 1.418954 1.405232 1.532257 1.178540 1.337513 1.208234 1.522197 1.398298 1.360447 1.493307 1.488900 1.399477 1.589851 1.577467 1.740272 1.864377 1.466388 1.505556 1.617797 1.465278 1.486722 1.639000 1.652506 1.901969 1.697845 1.624912 1.922561 1.740177 1.773266 2.021193 2.034648 2.037480 1.936984 1.837637 2.330528 1.965729 2.206738 2.132770 2.800106 2.389231 2.407549 1.994260 1.967019 2.507267 2.116773 2.100813 2.117327 1.994745 2.323417 2.479393 2.887757 2.121683 2.821974 2.118051 2.366635 2.031216 2.631984 2.482351 2.469566 2.763944 2.633843 2.660298 2.983026 2.660659 2.885600 2.803177 2.748909 3.041114 2.931206 2.890140 2.778812 2.905781 2.886030 2.852134 2.960846 2.973406 2.905391 3.005898 2.922688 2.732645 2.711998 2.681769 2.846391 2.659280 2.616925 2.688141 2.684761 2.634573 2.725167 2.692327 3.042365 2.981725 2.850631 2.920546 3.140726 3.033816 4.831308 4.855538 5.255770 5.290292 57.406598 57.403038 57.399925 57.412522 57.406267 57.407552 57.399782 57.396244 57.390314 57.394163 57.385899 57.399288 57.382563 105.854201 105.851736 105.840433 105.838994</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.009884577562D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2824.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T21:01:31.000+01:00</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.427783 -0.205117 -0.424211 -0.202215 0.158930 -0.461105 -0.618475 0.433596 -0.368174 0.129629 -0.390564 -0.378543 -0.713072 0.162217 -0.260983 -0.267719 -0.242166 0.229312 0.255409 0.252192 0.305027 0.225103 0.197446 0.271122 0.229416 0.219445 0.217057 0.218122 0.231849 0.230281 0.234142 0.382133 0.377697</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="58">-10.03721 -9.94869 -9.92823 -9.92681 -9.91269 -9.91237 -9.91146 -9.91115 -9.90763 -9.89378 -9.89236 -9.88079 -1.02558 -1.01698 -0.94516 -0.93660 -0.79382 -0.75914 -0.70147 -0.68803 -0.67965 -0.65022 -0.60673 -0.57203 -0.55723 -0.54514 -0.53441 -0.50240 -0.47568 -0.45240 -0.44363 -0.43306 -0.42064 -0.41501 -0.40995 -0.40601 -0.39718 -0.38834 -0.37800 -0.37540 -0.36156 -0.35617 -0.34341 -0.34188 -0.33292 -0.32608 -0.32206 -0.30985 -0.30180 -0.29307 -0.28879 -0.28567 -0.27821 -0.27397 -0.24237 -0.23661 -0.23156 -0.22260</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.06150 -0.05795 -0.04324 -0.03337 0.02981 0.03821 0.07743 0.08345 0.09015 0.09790 0.10621 0.11739 0.12563 0.13062 0.13510 0.13758 0.14124 0.14814 0.15186 0.15927 0.16817 0.17873 0.18722 0.19117 0.19876 0.20280 0.20608 0.21485 0.22044 0.22708 0.23236 0.24677 0.25837 0.26253 0.26943 0.27534 0.28136 0.29007 0.29303 0.30772 0.31064 0.33052 0.33251 0.33500 0.34785 0.35290 0.36094 0.36429 0.37962 0.38388 0.39582 0.40035 0.40659 0.41553 0.42462 0.42998 0.44013 0.44366 0.45039 0.45613 0.46778 0.48419 0.49527 0.50021 0.51279 0.52312 0.53180 0.56112 0.57585 0.58168 0.59482 0.60655 0.61752 0.62287 0.63055 0.64841 0.65413 0.66818 0.70102 0.71563 0.73372 0.75283 0.76468 0.79271 0.79772 0.83054 0.85232 0.86864 0.88655 0.89068 0.90316 0.90671 0.94734 0.94900 0.96208 0.97610 0.99283 1.00853 1.03061 1.05204 1.06040 1.06780 1.08733 1.09041 1.10986 1.13941 1.15212 1.16324 1.17083 1.22395 1.22599 1.26080 1.29988 1.31634 1.36345 1.44847 1.48340 1.52029 1.57602 1.66849 1.73276 1.77937 22.30797 22.43242 22.46764 22.54309 22.55579 22.57378 22.62234 22.64135 22.66312 22.68432 22.69384 22.72725 22.78032 41.44976 41.47633 41.54153 41.56939</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.81811 -18.81035 -18.77611 -18.76584 -10.04749 -10.03721 -9.94869 -9.92823 -9.92681 -9.91269 -9.91237 -9.91146 -9.91115 -9.90763 -9.89378 -9.89236 -9.88079 -1.02558 -1.01698 -0.94516 -0.93660 -0.79382 -0.75914 -0.70147 -0.68803 -0.67965 -0.65022 -0.60673 -0.57203 -0.55723 -0.54514 -0.53441 -0.50240 -0.47568 -0.45240 -0.44363 -0.43306 -0.42064 -0.41501 -0.40995 -0.40601 -0.39718 -0.38834 -0.37800 -0.37540 -0.36156 -0.35617 -0.34341 -0.34188 -0.33292 -0.32608 -0.32206 -0.30985 -0.30180 -0.29307 -0.28879 -0.28567 -0.27821 -0.27397 -0.24237 -0.23661 -0.23156 -0.22260 -0.06150 -0.05795 -0.04324 -0.03337 0.02981 0.03821 0.07743 0.08345 0.09015 0.09790 0.10621 0.11739 0.12563 0.13062 0.13510 0.13758 0.14124 0.14814 0.15186 0.15927 0.16817 0.17873 0.18722 0.19117 0.19876 0.20280 0.20608 0.21485 0.22044 0.22708 0.23236 0.24677 0.25837 0.26253 0.26943 0.27534 0.28136 0.29007 0.29303 0.30772 0.31064 0.33052 0.33251 0.33500 0.34785 0.35290 0.36094 0.36429 0.37962 0.38388 0.39582 0.40035 0.40659 0.41553 0.42462 0.42998 0.44013 0.44366 0.45039 0.45613 0.46778 0.48419 0.49527 0.50021 0.51279 0.52312 0.53180 0.56112 0.57585 0.58168 0.59482 0.60655 0.61752 0.62287 0.63055 0.64841 0.65413 0.66818 0.70102 0.71563 0.73372 0.75283 0.76468 0.79271 0.79772 0.83054 0.85232 0.86864 0.88655 0.89068 0.90316 0.90671 0.94734 0.94900 0.96208 0.97610 0.99283 1.00853 1.03061 1.05204 1.06040 1.06780 1.08733 1.09041 1.10986 1.13941 1.15212 1.16324 1.17083 1.22395 1.22599 1.26080 1.29988 1.31634 1.36345 1.44847 1.48340 1.52029 1.57602 1.66849 1.73276 1.77937 22.30797 22.43242 22.46764 22.54309 22.55579 22.57378 22.62234 22.64135 22.66312 22.68432 22.69384 22.72725 22.78032 41.44976 41.47633 41.54153 41.56939</array>
                        <matrix cols="202"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="202">0.00005 0.58054 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.01840 -0.09428 -0.00158 0.08772 0.00782 0.00861 -0.00451 0.00192 -0.00099 0.00797 0.01348 -0.00565 0.00683 -0.00314 0.00366 -0.00127 0.00041 0.00536 0.00704 -0.01111 -0.01017 0.00403 0.02812 0.00853 -0.00457 -0.01348 0.00995 -0.01518 -0.00404 0.02373 -0.01888 0.00526 0.01751 -0.01054 0.01263 -0.00951 -0.00021 0.00683 0.00422 -0.00207 -0.00064 -0.00169 -0.00113 -0.00305 -0.00110 -0.00586 -0.00076 0.00088 -0.00143 -0.00106 0.02776 0.04589 0.00394 -0.00156 -0.00078 -0.00050 -0.00495 0.00703 0.00690 -0.00547 -0.00242 0.00817 0.01104 -0.01320 0.01797 0.00213 0.00958 -0.00506 -0.00191 -0.01196 -0.00855 0.00136 0.00846 -0.00591 -0.01619 -0.00016 -0.00145 -0.00524 -0.01545 -0.00741 0.00168 -0.00206 0.01479 -0.01195 0.00535 0.00323 -0.00020 0.00338 -0.00185 -0.00576 0.00061 0.00015 0.00227 -0.00116 0.00502 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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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  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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  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="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13235 0.85937 0.95211 0.89184 1.26251 0.99906 1.18711 0.50456 0.22537 0.40904 1.13253 0.85914 0.97516 0.85975 1.02646 1.29642 1.05551 0.37592 0.44807 0.20351 1.13237 0.85935 0.95392 0.89588 1.03400 1.26402 1.14502 0.24196 0.51303 0.37845 1.13254 0.85915 0.97604 0.86341 1.24631 1.01992 1.10987 0.37782 0.36908 0.27205 1.17434 0.81379 0.72022 0.61217 0.86342 0.86914 0.85633 -0.00544 0.02238 -0.07089 1.17429 0.81413 0.72091 0.66753 0.93804 0.82838 0.89248 0.21402 0.03731 0.14117 1.17419 0.81410 0.72028 0.71130 0.84269 0.95336 0.90805 0.11043 0.21697 0.15707 1.17441 0.81383 0.74998 0.44532 0.87590 0.77294 0.92236 -0.14049 0.21704 -0.24640 1.17428 0.81425 0.72171 0.62420 0.92251 0.85175 0.88401 0.18834 0.04889 0.14777 1.17470 0.81376 0.80664 0.26670 0.70461 0.82763 0.87810 0.18033 0.10410 0.08978 1.17437 0.81401 0.75126 0.55888 0.92148 0.75687 0.94161 0.02704 0.23453 0.20144 1.17437 0.81401 0.74939 0.57375 0.92812 0.76559 0.92553 0.03369 0.25704 0.16849 1.17426 0.81435 0.72417 0.69306 0.91776 0.87940 0.90299 0.22823 0.16005 0.20259 1.17469 0.81383 0.80813 0.25471 0.91074 0.70323 0.80031 0.13492 0.18834 0.04650 1.17441 0.81410 0.75426 0.53853 0.92599 0.75028 0.92864 0.05881 0.24648 0.06411 1.17441 0.81409 0.75346 0.53814 0.91591 0.75328 0.93584 0.01125 0.24473 0.10821 1.17442 0.81415 0.75529 0.53996 0.93882 0.75345 0.91098 0.13823 0.24324 -0.02849 0.51305 0.26316 0.51088 0.24271 0.50748 0.22656 0.50240 0.20399 0.51340 0.26332 0.51626 0.28745 0.51350 0.22227 0.52011 0.23627 0.51122 0.27235 0.51061 0.27532 0.51050 0.27514 0.51590 0.25584 0.51611 0.25747 0.51570 0.25341 0.47178 0.14679 0.47240 0.14683</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.423321 -0.232478 -0.418007 -0.226171 0.144536 -0.428264 -0.608438 0.415097 -0.377713 0.153653 -0.381491 -0.389987 -0.696846 0.164593 -0.255616 -0.249327 -0.240056 0.223783 0.246417 0.265966 0.293616 0.223284 0.196293 0.264227 0.243620 0.216430 0.214062 0.214360 0.228263 0.226415 0.230894 0.381430 0.380774</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.94261634e-01 2.14719618e-03 9.99970198e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7479 0.0055 2.5417</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6494</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4354 -96.7416 -103.6682</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1851 6.2823 -0.1131</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.5130 0.2068 -6.7198 -1.1851 6.2823 -0.1131</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.0378 -55.8717 19.8454 20.6823 -12.9266 32.0101 -18.2679 -7.3077 -15.0279 -0.3333</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2467.5315 -1340.4015 -1036.6444 -17.4955 143.0192 -28.3079 99.6457 -37.6629 3.6705 -762.3846 -588.5315 -392.0977 -19.2414 -14.8764 0.4626</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">-804.8855536</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.128E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.764E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.8422524,0.1537795,-4.9960318,-0.8810875,4.6707359,-0.0840614</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2942616 0.0021472 0.9999702</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.82826142"
                        y3="-2.47961589"
                        z3="-0.58370657">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007060 0.000008366 0.000037107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000002682 -0.000017275 -0.000021977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024314 0.000015067 0.000036643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004785 -0.000011933 -0.000018740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021978 0.000017202 0.000036054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000560 0.000018774 -0.000048643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000061260 -0.000003734 -0.000008264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036456 -0.000014340 0.000012150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005218 0.000032650 -0.000009799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000033042 -0.000050501 -0.000013429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000017869 0.000000604 0.000003049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004723 0.000016976 -0.000010782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000016320 -0.000028255 0.000005567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000024859 0.000052535 0.000005755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000087 -0.000008684 0.000005712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001341 -0.000009138 0.000002573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007011 -0.000009900 -0.000003384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006969 -0.000015528 0.000014483</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003394 -0.000006133 0.000008781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006004 0.000005780 0.000006685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009201 0.000006817 -0.000001872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002931 -0.000002278 -0.000008891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000904 -0.000003217 0.000002180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005190 -0.000013015 0.000004857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000010769 0.000009884 0.000012810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007010 0.000009299 -0.000017826</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009982 -0.000002235 -0.000025952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000756 0.000003874 -0.000025274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003134 -0.000020154 -0.000001083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002641 0.000009406 0.000007432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001386 -0.000005124 0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000012797 -0.000005598 0.000011626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000010647 0.000019809 -0.000000009</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.59634854"
                        y3="-1.12255572"
                        z3="-2.4445411"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37854483"
                        y3="-0.48913672"
                        z3="2.11070564"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.30023723"
                        y3="-0.60395915"
                        z3="-0.20274331"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.38729758"
                        y3="-0.10953158"
                        z3="-0.17581094"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.78778801"
                        y3="1.25080328"
                        z3="-0.84678072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.20219649"
                        y3="-0.37635251"
                        z3="1.11396649"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14397226"
                        y3="-0.12315741"
                        z3="0.1108423"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.57641813"
                        y3="2.49713434"
                        z3="0.04013325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.63329259"
                        y3="-1.23704613"
                        z3="-1.20155591"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.04592032"
                        y3="-0.02290519"
                        z3="-0.98290975"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.68180424"
                        y3="-0.19996527"
                        z3="1.42005863"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.86146841"
                        y3="3.79925044"
                        z3="-0.74051939"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69547673"
                        y3="-0.49395773"
                        z3="0.88595748"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.44016225"
                        y3="0.00472174"
                        z3="-0.7728849"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.07986368"
                        y3="-0.1697917"
                        z3="1.63196651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.96624598"
                        y3="-0.06612633"
                        z3="0.53822222"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.19647929"
                        y3="1.36048438"
                        z3="-1.77352443"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.84450438"
                        y3="1.1861121"
                        z3="-1.1657833"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.03321013"
                        y3="0.42067009"
                        z3="1.85808038"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88162895"
                        y3="-1.324656"
                        z3="1.5829069"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.46301889"
                        y3="2.51579691"
                        z3="0.42228283"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.24129014"
                        y3="2.4608434"
                        z3="0.92653485"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.65448368"
                        y3="0.01970709"
                        z3="-2.00572142"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.02537712"
                        y3="-0.28371894"
                        z3="2.29125526"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.72607892"
                        y3="4.68980027"
                        z3="-0.09999463"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.18011931"
                        y3="3.89701098"
                        z3="-1.6061984"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.89800593"
                        y3="3.81316179"
                        z3="-1.12670893"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.11558885"
                        y3="0.07871684"
                        z3="-1.63253635"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.47254304"
                        y3="-0.22812228"
                        z3="2.65342049"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.04914106"
                        y3="-0.04386936"
                        z3="0.70293764"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.95577313"
                        y3="-3.17187077"
                        z3="-1.28680743"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.35340224"
                        y3="-0.60217799"
                        z3="1.94095661"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235914</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Dec-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.82826"
                        y3="-2.47962"
                        z3="-0.58371"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.59635"
                        y3="-1.12256"
                        z3="-2.44454"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37854"
                        y3="-0.48914"
                        z3="2.11071"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.30024"
                        y3="-0.60396"
                        z3="-0.20274"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3873"
                        y3="-0.10953"
                        z3="-0.17581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.78779"
                        y3="1.2508"
                        z3="-0.84678"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2022"
                        y3="-0.37635"
                        z3="1.11397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.14397"
                        y3="-0.12316"
                        z3="0.11084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.57642"
                        y3="2.49713"
                        z3="0.04013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.63329"
                        y3="-1.23705"
                        z3="-1.20156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.04592"
                        y3="-0.02291"
                        z3="-0.98291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6818"
                        y3="-0.19997"
                        z3="1.42006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.86147"
                        y3="3.79925"
                        z3="-0.74052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69548"
                        y3="-0.49396"
                        z3="0.88596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.44016"
                        y3="0.00472"
                        z3="-0.77289"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.07986"
                        y3="-0.16979"
                        z3="1.63197"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.96625"
                        y3="-0.06613"
                        z3="0.53822"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.19648"
                        y3="1.36048"
                        z3="-1.77352"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.8445"
                        y3="1.18611"
                        z3="-1.16578"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.03321"
                        y3="0.42067"
                        z3="1.85808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.88163"
                        y3="-1.32466"
                        z3="1.58291"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.46302"
                        y3="2.5158"
                        z3="0.42228"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.24129"
                        y3="2.46084"
                        z3="0.92654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.65448"
                        y3="0.01971"
                        z3="-2.00572"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.02538"
                        y3="-0.28372"
                        z3="2.29126"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.72608"
                        y3="4.6898"
                        z3="-0.1000"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.18012"
                        y3="3.89701"
                        z3="-1.6062"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.89801"
                        y3="3.81316"
                        z3="-1.12671"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.11559"
                        y3="0.07872"
                        z3="-1.63254"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.47254"
                        y3="-0.22812"
                        z3="2.65342"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.04914"
                        y3="-0.04387"
                        z3="0.70294"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.95577"
                        y3="-3.17187"
                        z3="-1.28681"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.3534"
                        y3="-0.60218"
                        z3="1.94096"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C13H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</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/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/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-12849.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=000235914-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235914</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000275 0.000054 0.006324 0.001936</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.208230e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1240.8505709436</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.828261"
                                 y3="-2.479616"
                                 z3="-0.583707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.596349"
                                 y3="-1.122556"
                                 z3="-2.444541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.378545"
                                 y3="-0.489137"
                                 z3="2.110706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.300237"
                                 y3="-0.603959"
                                 z3="-0.202743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.387298"
                                 y3="-0.109532"
                                 z3="-0.175811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.787788"
                                 y3="1.250803"
                                 z3="-0.846781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.202196"
                                 y3="-0.376353"
                                 z3="1.113966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.143972"
                                 y3="-0.123157"
                                 z3="0.110842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.576418"
                                 y3="2.497134"
                                 z3="0.040133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.633293"
                                 y3="-1.237046"
                                 z3="-1.201556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.04592"
                                 y3="-0.022905"
                                 z3="-0.98291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.681804"
                                 y3="-0.199965"
                                 z3="1.420059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.861468"
                                 y3="3.79925"
                                 z3="-0.740519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.695477"
                                 y3="-0.493958"
                                 z3="0.885957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.440162"
                                 y3="0.004722"
                                 z3="-0.772885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.079864"
                                 y3="-0.169792"
                                 z3="1.631967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.966246"
                                 y3="-0.066126"
                                 z3="0.538222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.196479"
                                 y3="1.360484"
                                 z3="-1.773524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.844504"
                                 y3="1.186112"
                                 z3="-1.165783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.03321"
                                 y3="0.42067"
                                 z3="1.85808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.881629"
                                 y3="-1.324656"
                                 z3="1.582907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.463019"
                                 y3="2.515797"
                                 z3="0.422283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.24129"
                                 y3="2.460843"
                                 z3="0.926535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.654484"
                                 y3="0.019707"
                                 z3="-2.005721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.025377"
                                 y3="-0.283719"
                                 z3="2.291255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.726079"
                                 y3="4.6898"
                                 z3="-0.099995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.180119"
                                 y3="3.897011"
                                 z3="-1.606198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.898006"
                                 y3="3.813162"
                                 z3="-1.126709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.115589"
                                 y3="0.078717"
                                 z3="-1.632536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.472543"
                                 y3="-0.228122"
                                 z3="2.65342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.049141"
                                 y3="-0.043869"
                                 z3="0.702938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.955773"
                                 y3="-3.171871"
                                 z3="-1.286807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.353402"
                                 y3="-0.602178"
                                 z3="1.940957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.314757 0.000000 4.210204 5.375138 0.000000 3.126322 3.550438 2.317620 0.000000 2.445021 2.493402 3.784154 2.954725 0.000000 3.739903 2.867459 4.299551 3.188625 1.568791 0.000000 2.728669 3.686033 2.396394 2.487429 1.548799 2.581453 0.000000 3.150397 3.249230 4.958483 4.481127 1.557929 2.556659 2.564151 0.000000 5.022016 4.390462 4.588791 4.134605 2.622424 1.544226 3.130758 3.135389 0.000000 1.401332 1.248793 4.366561 2.917365 1.544006 2.517762 2.534972 2.474229 3.935623 0.000000 3.802066 3.213593 6.262001 5.433938 2.565046 3.109785 3.882277 1.421216 3.778078 2.949598 0.000000 3.938567 4.579988 5.115442 5.255229 2.614606 3.652694 2.905557 1.417467 3.778638 3.648024 2.436840 0.000000 6.280912 5.215185 5.731965 5.062119 3.977727 2.551725 4.581579 4.486857 1.544726 5.062499 4.808381 5.208651 0.000000 3.096651 3.986689 1.402361 1.250241 2.569596 3.112210 1.515159 3.934421 3.761976 3.026961 5.118144 4.419535 4.943748 0.000000 4.942384 4.512052 7.419822 6.791799 3.875436 4.408372 5.025626 2.463699 4.796460 4.280045 1.410243 2.818284 5.736158 6.375461 0.000000 5.051528 5.571375 6.483997 6.652845 3.910614 4.808432 4.318221 2.462453 4.797377 4.791181 2.815706 1.414350 6.075861 5.832339 2.437946 0.000000 5.483699 5.552494 7.523138 7.323938 4.411924 5.123805 5.209656 2.855020 5.239675 5.055061 2.450176 2.452392 6.315309 6.684498 1.414491 1.411629 0.000000 4.069543 2.603007 5.351064 3.994960 2.179460 1.104775 3.516485 2.747514 2.173863 2.695388 2.750852 4.020189 2.730731 4.093505 4.008058 4.967246 4.970681 0.000000 3.848262 2.919428 3.986869 2.500192 2.186821 1.105711 2.837448 3.503562 2.186562 2.709245 4.078059 4.587225 2.824128 2.785036 5.429341 5.823683 6.183571 1.765146 0.000000 3.796839 4.591834 2.528273 3.230521 2.198870 2.840005 1.103407 2.844066 2.797373 3.502760 4.212959 2.819282 4.265796 2.131830 5.206347 4.161388 5.193607 3.843425 3.223018 0.000000 2.455809 4.042594 2.685378 3.091539 2.194078 3.541917 1.105417 2.777343 4.132721 2.796888 4.104694 2.804040 5.626111 2.113254 5.098517 4.126687 5.116362 4.352590 3.845306 1.773375 0.000000 5.256764 4.751689 5.161203 4.928045 2.823669 2.185235 3.408210 2.743132 1.107617 4.233507 3.305322 3.139484 2.180281 4.387450 4.073979 3.940000 4.353432 2.567344 3.100754 2.947842 4.231336 0.000000 5.182621 4.961940 3.830470 3.861029 2.924260 2.194199 2.843649 3.609970 1.108639 4.309619 4.541006 3.983459 2.171328 3.293502 5.553067 5.107861 5.801275 3.097215 2.523212 2.252416 3.858780 1.778190 0.000000 3.799048 2.561948 6.521907 5.309327 2.744840 2.970426 4.248521 2.181942 3.911533 2.731306 1.095984 3.432925 4.713353 5.248601 2.169967 3.911572 3.438496 2.297316 3.782712 4.723709 4.595371 3.680388 4.789862 0.000000 4.064892 5.075570 4.412406 5.003350 2.848229 3.935682 2.521244 2.189531 3.920005 3.982430 3.439431 1.094026 5.424249 3.982941 3.911948 2.160684 3.430624 4.551787 4.727339 2.218465 2.285165 3.412710 3.812199 4.353372 0.000000 7.186442 6.268749 6.224481 5.887336 4.811872 3.519687 5.231280 5.167794 2.202230 6.029059 5.538331 5.658469 1.105297 5.632227 6.305577 6.410969 6.711488 3.763711 3.829179 4.706789 6.247402 2.532394 2.507480 5.577512 5.789781 0.000000 6.490528 5.106086 6.579027 5.653632 4.259262 2.819289 5.167744 4.567625 2.197069 5.169878 4.550767 5.423117 1.105981 5.640786 5.380591 6.136130 6.123507 2.542093 3.211404 4.981359 6.158597 2.536950 3.098935 4.308001 5.841392 1.787522 0.000000 6.406111 5.271841 5.584141 4.725561 4.309753 2.806533 4.801751 5.126380 2.200010 5.206698 5.503693 5.950316 1.106231 4.820588 6.566997 6.946467 7.225671 3.054373 2.627885 4.600635 5.896797 3.107567 2.544770 5.270972 6.083838 1.787750 1.785518 0.000000 5.664518 4.929987 8.396211 7.583194 4.736399 5.102382 6.002433 3.451178 5.537282 4.946600 2.171606 3.913989 6.277671 7.284325 1.095754 3.433870 2.180705 4.500748 6.080040 6.229885 6.105794 4.847980 6.396837 2.489937 5.007685 6.859484 5.747449 7.096849 0.000000 5.834821 6.583700 6.877505 7.359991 4.787169 5.708682 4.923929 3.449342 5.536278 5.721596 3.911555 2.174562 6.820718 6.421765 3.434360 1.095886 2.178084 5.965168 6.697564 4.621180 4.615972 4.643738 5.694988 5.007430 2.474445 7.028206 6.964410 7.711300 4.344776 0.000000 6.490930 6.552995 8.556048 8.417011 5.507393 6.176370 6.273652 3.950596 6.208295 6.110714 3.444105 3.446388 7.196418 7.759844 2.183856 2.181056 1.095577 5.968383 7.247573 6.208474 6.130970 5.259579 6.774445 4.343336 4.332546 7.510359 6.943184 8.153965 2.518131 2.514755 0.000000 0.994900 2.381014 4.960845 3.642235 3.306871 4.447683 3.693150 3.956894 5.834578 1.963367 4.361021 4.807927 6.993129 3.862472 5.447853 5.815332 6.099398 4.621219 4.449326 4.775213 3.413643 6.106024 6.058702 4.185266 5.006886 7.954065 7.118479 7.050115 6.033619 6.618235 7.057087 0.000000 4.724968 5.798175 0.995961 2.388432 4.522542 4.890667 3.265733 5.813768 5.242564 4.910973 7.059453 6.070982 6.225471 1.968109 8.274836 7.452240 8.454085 5.910112 4.375430 3.475164 3.564180 5.935154 4.482900 7.215102 5.399573 6.732606 7.088110 5.910564 9.217227 7.867206 9.500117 5.344686 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.817659"
                                 y3="-2.440927"
                                 z3="0.777789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.443992"
                                 y3="-0.973473"
                                 z3="2.528517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.382695"
                                 y3="-0.514031"
                                 z3="-1.948652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.212507"
                                 y3="-0.474706"
                                 z3="0.362376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.283255"
                                 y3="-0.129079"
                                 z3="0.187958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.590689"
                                 y3="1.292082"
                                 z3="0.77693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.163403"
                                 y3="-0.442215"
                                 z3="-1.047382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.232244"
                                 y3="-0.238517"
                                 z3="-0.156174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.358463"
                                 y3="2.462992"
                                 z3="-0.2027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.538601"
                                 y3="-1.170411"
                                 z3="1.298985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.183176"
                                 y3="-0.109052"
                                 z3="0.892073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.710248"
                                 y3="-0.431071"
                                 z3="-1.476646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.548806"
                                 y3="3.827863"
                                 z3="0.495208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.649633"
                                 y3="-0.469428"
                                 z3="-0.753978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.567089"
                                 y3="-0.165333"
                                 z3="0.626743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.098012"
                                 y3="-0.485134"
                                 z3="-1.74418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.033569"
                                 y3="-0.351492"
                                 z3="-0.695576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.043632"
                                 y3="1.435046"
                                 z3="1.670085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.634904"
                                 y3="1.302033"
                                 z3="1.140402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.988599"
                                 y3="0.292835"
                                 z3="-1.85153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.907839"
                                 y3="-1.435065"
                                 z3="-1.460761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.663683"
                                 y3="2.403737"
                                 z3="-0.625221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.061049"
                                 y3="2.399572"
                                 z3="-1.057938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.837604"
                                 y3="0.022614"
                                 z3="1.923783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.014498"
                                 y3="-0.541169"
                                 z3="-2.313727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.398769"
                                 y3="4.664839"
                                 z3="-0.210937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.172243"
                                 y3="3.9503"
                                 z3="1.324841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.566356"
                                 y3="3.919708"
                                 z3="0.91936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.280856"
                                 y3="-0.066693"
                                 z3="1.452263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.444142"
                                 y3="-0.632432"
                                 z3="-2.773483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.108413"
                                 y3="-0.394517"
                                 z3="-0.903298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.947871"
                                 y3="-3.076444"
                                 z3="1.532102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.353776"
                                 y3="-0.566509"
                                 z3="-1.733737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a32" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a33" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C13H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5980412 0.3397430 0.3087066</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= 9045 NPrTT= 46158 LenC2= 8370 LenP2D= 27765.</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= 202 RedAO= T EigKep= 8.32D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33.</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">-804.471660627280</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.384750567132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.086910060148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.695386912137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.310636345005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.731438302990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036051390853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.878644564981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147206261991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.884915519009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006270954029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885271473252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000355954242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885442429398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000170956146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885455775431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013346033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885520986880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065211450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885520297386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000689494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885521357509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001060123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885521390726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885521449205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885521452923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885521452954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885521453002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.885521453012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-804.885521453</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.009886266268e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.361790924238e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.515066205215e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   402653184 MDV=   192312641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312641 LenY=   192271396</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=  20503 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 402652648 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=214389097.</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= 20503 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 2.67D+02 5.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 8.78D+01 1.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 3.37D-01 5.34D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 1.33D-04 9.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 2.06D-08 1.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 1.41D-12 1.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 7.03D-16 1.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 473 with 102 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 146.37 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">176.793 -0.183 114.768 -2.873 4.940 147.559</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">291.106 3.082 168.076 -7.501 22.557 326.457</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">PT2232.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-16T21:10:56.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.81811 -18.81035 -18.77611 -18.76584 -10.04749 -10.03720 -9.94868 -9.92823 -9.92680 -9.91268 -9.91237 -9.91146 -9.91115 -9.90763 -9.89377 -9.89236 -9.88079 -1.02559 -1.01698 -0.94516 -0.93660 -0.79382 -0.75913 -0.70147 -0.68802 -0.67965 -0.65022 -0.60673 -0.57203 -0.55723 -0.54514 -0.53441 -0.50240 -0.47568 -0.45239 -0.44364 -0.43306 -0.42064 -0.41501 -0.40995 -0.40601 -0.39717 -0.38834 -0.37800 -0.37539 -0.36156 -0.35617 -0.34341 -0.34188 -0.33292 -0.32608 -0.32206 -0.30985 -0.30179 -0.29306 -0.28879 -0.28567 -0.27821 -0.27397 -0.24237 -0.23660 -0.23156 -0.22259</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.06150 -0.05794 -0.04323 -0.03337 0.02981 0.03821 0.07743 0.08345 0.09015 0.09791 0.10622 0.11739 0.12563 0.13062 0.13511 0.13758 0.14124 0.14814 0.15186 0.15927 0.16818 0.17874 0.18722 0.19117 0.19877 0.20281 0.20609 0.21485 0.22045 0.22708 0.23237 0.24677 0.25839 0.26254 0.26942 0.27534 0.28138 0.29009 0.29305 0.30773 0.31065 0.33052 0.33253 0.33501 0.34786 0.35292 0.36093 0.36428 0.37960 0.38387 0.39582 0.40036 0.40659 0.41551 0.42462 0.42997 0.44013 0.44367 0.45041 0.45612 0.46779 0.48419 0.49526 0.50021 0.51280 0.52312 0.53183 0.56113 0.57585 0.58168 0.59481 0.60655 0.61752 0.62287 0.63056 0.64840 0.65414 0.66818 0.70102 0.71567 0.73372 0.75282 0.76468 0.79271 0.79772 0.83055 0.85231 0.86865 0.88656 0.89069 0.90317 0.90671 0.94734 0.94900 0.96209 0.97611 0.99283 1.00852 1.03061 1.05203 1.06042 1.06780 1.08733 1.09040 1.10985 1.13941 1.15213 1.16324 1.17084 1.22395 1.22599 1.26080 1.29989 1.31635 1.36347 1.44846 1.48341 1.52029 1.57601 1.66849 1.73276 1.77938 22.30797 22.43242 22.46764 22.54309 22.55579 22.57378 22.62235 22.64135 22.66312 22.68432 22.69385 22.72726 22.78032 41.44975 41.47633 41.54152 41.56939</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.423359 -0.232509 -0.417988 -0.226174 0.144569 -0.428325 -0.608333 0.415046 -0.377677 0.153805 -0.381514 -0.389914 -0.696804 0.164502 -0.255661 -0.249290 -0.240053 0.223782 0.246404 0.265908 0.293617 0.223283 0.196264 0.264223 0.243596 0.216422 0.214048 0.214348 0.228280 0.226397 0.230893 0.381432 0.380781</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.041927 -0.232509 -0.037207 -0.226174 0.144569 0.041862 -0.048809 0.415046 0.041870 0.153805 -0.117291 -0.146318 -0.051986 0.164502 -0.027381 -0.022892 -0.009160</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.51539548e-01 -8.07176819e-02 -1.00821333e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.76793039e+02 -1.82637602e-01 1.14768338e+02 -2.87344113e+00 4.93982390e+00 1.47558984e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.8711 -8.7337 -0.0005 -0.0003 0.0004 9.2476 35.4883 48.2630 54.4835</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">35.3939 48.0583 54.2333 62.4732 72.2931 91.9651 99.1549 124.8163 143.2914 206.7887 233.2631 234.1719 270.2948 293.6378 300.8792 329.8374 344.7302 372.2492 404.4078 478.2449 498.7744 518.3583 560.9813 582.1636 600.4656 616.0843 632.3808 647.6950 697.3423 706.4591 729.8270 748.0526 781.8821 812.4875 855.2754 859.2326 878.5025 914.6146 926.3231 942.2041 980.7903 990.3447 998.2419 1005.0207 1029.6388 1037.2289 1054.0201 1081.9679 1095.3097 1108.8451 1121.0763 1159.6301 1175.4191 1189.1516 1206.1975 1237.6773 1246.3828 1267.4162 1281.3196 1301.1999 1304.9168 1330.1133 1352.5791 1356.4642 1379.9312 1392.2527 1431.9412 1437.1641 1470.8910 1477.1343 1477.4664 1485.3737 1489.9609 1590.1053 1609.5323 1650.5916 1667.4864 2969.5415 2975.6227 3010.3723 3017.9020 3020.5365 3065.5118 3074.8148 3075.2016 3077.4061 3124.7484 3132.2390 3144.9653 3157.6501 3168.9541 3512.6844 3521.8212</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">5.6138 4.1151 4.1001 3.8257 2.0588 6.1789 9.2872 5.3454 4.2706 2.9198 2.1209 2.1269 3.4659 3.5882 3.2932 3.9008 3.3731 7.4258 2.8539 2.7605 2.5861 2.1440 3.3933 2.0934 3.0005 5.4103 2.8593 1.5259 5.2273 1.8091 1.4783 1.7448 2.5063 2.3418 1.2473 3.4947 1.6247 1.8648 1.4291 2.9833 1.3967 5.4816 1.3661 2.5899 2.4731 2.5721 2.4948 1.9167 1.9890 1.9426 2.2081 3.4024 1.0695 2.0952 1.1880 1.3493 1.3360 1.4857 1.6198 1.4423 1.3893 1.3676 1.5410 2.1401 5.3318 1.2098 1.4212 1.5372 1.0665 1.0446 1.0628 2.0657 1.0835 5.8532 5.8800 9.3279 8.1830 1.0595 1.0364 1.0616 1.0669 1.0913 1.1016 1.0997 1.0991 1.1009 1.0847 1.0881 1.0934 1.0953 1.0991 1.0639 1.0640</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0041 0.0056 0.0071 0.0088 0.0063 0.0308 0.0538 0.0491 0.0517 0.0736 0.0680 0.0687 0.1492 0.1823 0.1756 0.2500 0.2362 0.6063 0.2750 0.3720 0.3791 0.3394 0.6292 0.4180 0.6374 1.2099 0.6737 0.3771 1.4977 0.5320 0.4639 0.5752 0.9028 0.9108 0.5376 1.5201 0.7388 0.9191 0.7225 1.5604 0.7916 3.1676 0.8021 1.5413 1.5448 1.6304 1.6330 1.3220 1.4059 1.4073 1.6351 2.6957 0.8706 1.7456 1.0183 1.2178 1.2228 1.4062 1.5668 1.4388 1.3938 1.4256 1.6610 2.3201 5.9819 1.3817 1.7169 1.8706 1.3595 1.3429 1.3669 2.6852 1.4172 8.7196 8.9748 14.9731 13.4057 5.5044 5.4067 5.6682 5.7249 5.8662 6.0992 6.1256 6.1239 6.1426 6.2402 6.2896 6.3715 6.4346 6.5030 7.7348 7.7757</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.1839 0.1525 0.2809 0.1068 0.0682 1.1644 1.6470 0.9586 1.8617 1.4258 0.8745 1.2179 0.9839 0.3234 0.3474 3.3379 8.0813 1.0845 0.0140 3.8996 8.0716 12.6980 72.4954 86.7029 97.0418 8.1253 25.8237 85.9145 24.0028 54.8677 22.7540 10.9306 28.8276 5.4609 0.4525 2.1051 9.6310 28.3058 4.0565 14.3651 0.6141 1.8252 7.2880 132.7965 21.9049 158.4150 89.2474 91.8208 95.0024 7.3730 11.2715 6.4250 0.1048 0.0312 2.3963 0.4746 0.6696 1.6628 27.9249 3.8250 6.3785 1.8302 11.1778 76.9470 6.4098 10.9060 36.7976 11.5051 1.7716 13.0898 5.4454 18.4386 20.2334 3.5474 11.6049 113.8422 239.8003 26.5585 33.3709 13.8896 4.2378 11.3708 0.1553 50.9719 11.3160 61.6737 0.8860 4.2998 16.0598 35.6883 13.5742 28.8080 31.5387</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <atom elementType="H"
                        id="a18"
                        x3="0.196479"
                        y3="1.360484"
                        z3="-1.773524"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.844504"
                        y3="1.186112"
                        z3="-1.165783"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.03321"
                        y3="0.42067"
                        z3="1.85808"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.881629"
                        y3="-1.324656"
                        z3="1.582907"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.463019"
                        y3="2.515797"
                        z3="0.422283"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.24129"
                        y3="2.460843"
                        z3="0.926535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.654484"
                        y3="0.019707"
                        z3="-2.005721"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.025377"
                        y3="-0.283719"
                        z3="2.291255"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.726079"
                        y3="4.6898"
                        z3="-0.099995"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.180119"
                        y3="3.897011"
                        z3="-1.606198"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.898006"
                        y3="3.813162"
                        z3="-1.126709"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.115589"
                        y3="0.078717"
                        z3="-1.632536"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.472543"
                        y3="-0.228122"
                        z3="2.65342"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.049141"
                        y3="-0.043869"
                        z3="0.702938"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.955773"
                        y3="-3.171871"
                        z3="-1.286807"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.353402"
                        y3="-0.602178"
                        z3="1.940957"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a32" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O4/c1-2-8-13(12(16)17,9-11(14)15)10-6-4-3-5-7-10/h3-7,14,16H,2,8-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,9,17,15,16,11,12,6,7,8,14,10,5,3,4,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,17.1/rA:33OO1OO1CCCC3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s2s5;s8;s8;s9;s3s4s7;s11;s12;s15s16;s6;s6;s7;s7;s9;s9;s11;s12;s13;s13;s13;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
