<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208307</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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="2.91436"
                        y3="-0.65978"
                        z3="0.19671"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.69436"
                        y3="0.66295"
                        z3="-1.22271"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.59142"
                        y3="-1.49842"
                        z3="-0.32401"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.06924"
                        y3="0.57103"
                        z3="0.53418"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40741"
                        y3="-1.0054"
                        z3="0.16659"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.64608"
                        y3="-0.03403"
                        z3="0.02294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.23442"
                        y3="0.85354"
                        z3="1.25465"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.73382"
                        y3="0.05064"
                        z3="0.01637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.21057"
                        y3="1.29337"
                        z3="0.82687"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.5527"
                        y3="-1.34117"
                        z3="1.64678"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.04326"
                        y3="-0.2577"
                        z3="2.28229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.07274"
                        y3="-0.46927"
                        z3="0.54159"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.20415"
                        y3="2.56988"
                        z3="-0.00021"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.63306"
                        y3="-0.68854"
                        z3="-1.05875"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.85302"
                        y3="0.2486"
                        z3="-1.98637"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.50947"
                        y3="-0.89917"
                        z3="-1.27023"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.81349"
                        y3="0.49736"
                        z3="-0.70548"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.34487"
                        y3="-1.84923"
                        z3="-0.52266"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.91467"
                        y3="1.66373"
                        z3="1.52044"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.83524"
                        y3="0.31343"
                        z3="-1.06078"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.83675"
                        y3="1.44924"
                        z3="1.73365"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.30012"
                        y3="-2.30669"
                        z3="2.03667"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.28374"
                        y3="-0.12192"
                        z3="3.31715"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.06028"
                        y3="-0.88778"
                        z3="1.56496"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.43998"
                        y3="2.47133"
                        z3="-0.88775"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.21432"
                        y3="2.82042"
                        z3="-0.34429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.16841"
                        y3="3.42111"
                        z3="0.57947"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.65024"
                        y3="-1.73848"
                        z3="-1.39368"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.65057"
                        y3="-0.34534"
                        z3="-0.81023"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.38321"
                        y3="1.18112"
                        z3="-2.23962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.46657"
                        y3="-0.23718"
                        z3="-2.89656"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.37463"
                        y3="-1.5813"
                        z3="-1.28774"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.00881"
                        y3="-0.88303"
                        z3="-2.25079"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.46845"
                        y3="1.3211"
                        z3="-1.34985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.86298"
                        y3="0.65068"
                        z3="-0.4073"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 O 4"/>
               <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/C13H18O4/c1-8-9-2-3-10(13(9)16-6-7-17-13)11(8)12-14-4-5-15-12/h2-3,8-12H,4-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,16,17,14,15,9,7,5,8,12,6,3,4,1,2/E:(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3/rA:35OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s6;s5;s7s8;s5;s7s10;s3s4s8;s9;s1;s2s14;s3;s4s16;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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-30209.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=000208307.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">000208307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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="38">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 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 14 6 15 12 16 12 17 6 8 10 18 7 9 11 19 9 12 20 13 21 11 22 23 24 25 26 27 15 28 29 30 31 17 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4249 1.4469 1.4282 1.4482 1.4413 1.4482 1.4406 1.4478 1.5807 1.5621 1.5247 1.0913 1.573 1.5699 1.5256 1.0908 1.5732 1.5293 1.1134 1.521 1.1129 1.3485 1.0715 1.0711 1.1057 1.1011 1.0962 1.0952 1.5321 1.1022 1.1022 1.1022 1.1017 1.5368 1.1019 1.1011 1.1013 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 6 12 12 6 6 6 8 8 10 1 1 1 2 2 5 6 6 6 9 9 11 5 5 5 9 9 12 7 7 7 8 8 13 5 5 11 7 7 10 3 3 3 4 4 8 9 9 9 25 25 26 1 1 1 15 15 28 2 2 2 14 14 30 3 3 3 17 17 32 4 4 4 16 16 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">14 15 16 17 8 10 18 10 18 18 2 5 7 5 7 7 9 11 19 11 19 19 9 12 20 12 20 20 8 13 21 13 21 21 11 22 22 10 23 23 4 8 24 8 24 24 25 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 17 32 33 32 33 33 16 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">110.1836 110.3242 108.9691 108.8596 98.5294 98.5621 117.5597 108.17 114.8419 116.6348 106.8938 114.6167 112.6586 113.9322 114.6097 94.0428 100.6962 98.5833 116.5313 105.8014 115.6156 117.0672 103.9746 112.1333 108.6114 112.5067 110.0149 109.4357 103.0151 112.2979 109.5784 112.5939 110.075 109.1395 108.3749 121.9529 129.665 108.263 122.0297 129.7072 105.2844 110.5815 106.8362 110.9983 106.6123 115.8907 111.4487 111.0146 111.464 107.8514 107.2897 107.5769 105.0882 106.8789 104.8755 113.9935 114.5868 110.532 105.2528 105.3043 106.3297 114.313 114.1483 110.6079 105.1493 104.5941 107.4384 114.3982 113.8214 110.6058 105.023 107.5703 104.5283 113.7486 114.4798 110.6529</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="121">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">14 14 14 6 6 6 15 15 15 6 6 6 16 16 16 12 12 12 17 17 17 12 12 12 8 8 8 10 10 10 18 18 18 6 6 6 10 10 10 18 18 18 6 6 8 8 18 18 1 1 1 2 2 2 5 5 5 6 6 6 11 11 11 19 19 19 6 6 9 9 19 19 5 5 5 12 12 12 20 20 20 5 5 5 9 9 9 20 20 20 7 7 7 8 8 8 21 21 21 5 5 22 22 1 1 1 28 28 28 29 29 29 3 3 3 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">6 6 6 14 14 14 6 6 6 15 15 15 12 12 12 16 16 16 12 12 12 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">2 5 7 15 28 29 1 5 7 14 30 31 4 8 24 17 32 33 3 8 24 16 34 35 1 2 7 1 2 7 1 2 7 9 12 20 9 12 20 9 12 20 11 22 11 22 11 22 9 11 19 9 11 19 9 11 19 8 13 21 8 13 21 8 13 21 10 23 10 23 10 23 7 13 21 7 13 21 7 13 21 3 4 24 3 4 24 3 4 24 25 26 27 25 26 27 25 26 27 7 23 7 23 2 30 31 2 30 31 2 30 31 4 34 35 4 34 35 4 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">-15.8048 111.4591 -142.5603 12.2875 -109.1733 133.451 12.9675 -114.6992 138.5552 -5.3531 -126.4886 116.0968 25.0588 -94.903 138.1593 -14.6079 -135.4524 106.9683 -25.9566 93.7292 -139.2143 16.7956 -104.6953 137.6433 176.2245 -60.1979 59.0185 66.2587 -170.1637 -50.9473 -59.8952 63.6823 -177.1013 -40.008 -161.8155 77.1193 61.9778 -59.8297 179.1051 -165.8097 72.3828 -48.6824 33.4568 -145.6592 -68.5059 112.3782 160.2509 -18.8651 -175.5655 -67.5805 58.5563 61.9155 169.9005 -63.9627 -56.7483 51.2366 177.3734 32.8969 -88.5014 150.0345 -69.3019 169.2997 47.8357 159.3878 37.9894 -83.4746 -34.4903 145.4188 69.2659 -110.8251 -160.2537 19.6553 4.5787 125.7759 -112.2069 126.1378 -112.665 9.3522 -111.568 9.6292 131.6464 -70.1472 173.382 51.5994 173.0625 56.5917 -65.1909 50.4418 -66.029 172.1884 55.9121 176.1607 -63.9283 -59.8283 60.4203 -179.6687 177.6269 -62.1245 57.7865 0.5252 -179.3745 179.5508 -0.349 -4.1206 110.9291 -120.3287 112.569 -132.3813 -3.6391 -118.6874 -3.6377 125.1045 -1.3118 116.0467 -115.365 112.858 -129.7834 -1.1951 -118.629 -1.2704 127.3179</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8959 LenP2D= 29913.</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= 206 RedAO= T EigKep= 1.09D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 20 out of a maximum of 210</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="99">0.00006 0.00187 0.00389 0.00484 0.00570 0.00685 0.01033 0.01476 0.01622 0.02281 0.02434 0.02732 0.03322 0.04061 0.04163 0.04230 0.04288 0.04396 0.04578 0.04675 0.04774 0.04883 0.05056 0.05118 0.05366 0.05491 0.05501 0.05623 0.05760 0.05817 0.05953 0.06433 0.06739 0.07589 0.08053 0.08740 0.09089 0.09387 0.09706 0.10114 0.10342 0.10470 0.10886 0.11039 0.11095 0.11330 0.11709 0.11971 0.13116 0.14155 0.15005 0.15421 0.15949 0.16014 0.16023 0.16226 0.16490 0.17113 0.20018 0.21748 0.22007 0.22299 0.22391 0.23113 0.25549 0.26213 0.27195 0.28122 0.29032 0.29557 0.30297 0.31086 0.32276 0.32332 0.33127 0.33378 0.33413 0.33443 0.33468 0.33475 0.33498 0.33549 0.33561 0.33826 0.34133 0.34308 0.34608 0.34701 0.34907 0.35703 0.36144 0.36315 0.37072 0.37471 0.38247 0.38764 0.39724 0.49066 1.26919</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.28391409D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00107853 0.00000145 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00010552 0.00010552 0.00010552</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="235">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 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="235">2.77887 2.79142 2.78980 2.80052 2.79210 2.80593 2.78044 2.79317 2.97101 2.98055 2.88803 2.07603 2.95457 2.99730 2.89122 2.07782 2.98386 2.89533 2.09231 2.91241 2.09154 2.58242 2.06448 2.06497 2.08437 2.08507 2.08989 2.09126 2.90488 2.09424 2.08019 2.09146 2.08204 2.94194 2.08583 2.08910 2.09323 2.08067 1.86038 1.88699 1.87319 1.83196 1.71363 1.73485 2.03664 1.89636 1.99162 2.04745 1.85276 2.02997 1.96162 1.94960 2.02716 1.64524 1.76692 1.72758 2.02789 1.84576 2.00859 2.04594 1.80942 1.97737 1.87522 1.98685 1.90877 1.90140 1.78685 2.01046 1.88157 1.98598 1.90640 1.88763 1.87974 2.17570 2.22763 1.88074 2.17225 2.22857 1.83970 1.94708 1.88184 1.96253 1.86233 1.96330 1.93809 1.91662 1.93404 1.90052 1.89314 1.88012 1.78601 1.93204 1.87049 1.94617 1.99647 1.92626 1.78978 1.91924 1.87413 1.94904 1.99648 1.92804 1.83619 1.87172 1.91665 1.96603 1.95671 1.91291 1.81957 1.93144 1.86542 1.95140 1.97957 1.91262 -0.35091 1.82972 -2.58484 0.61500 -1.46075 2.72094 -0.06995 -2.29926 2.12455 0.43943 -1.63585 2.54884 0.45128 -1.68367 2.43551 -0.09830 -2.19514 2.01066 -0.63731 1.48766 -2.63511 0.56358 -1.53712 2.66453 3.09680 -1.05596 1.04459 1.16700 -2.98576 -0.88521 -1.05198 1.07845 -3.10419 -0.72432 -2.88661 1.29554 1.07105 -1.09124 3.09091 -2.89137 1.22953 -0.87151 0.56506 -2.59163 -1.21544 1.91105 2.77672 -0.37997 -3.09723 -1.20949 0.99718 1.04766 2.93540 -1.14112 -0.98960 0.89814 3.10481 0.54923 -1.61547 2.55858 -1.24487 2.87361 0.76448 2.75086 0.58616 -1.52297 -0.61358 2.58535 1.20947 -1.87479 -2.80778 0.39115 0.11096 2.29189 -1.88024 2.26705 -1.83520 0.27585 -1.88502 0.29591 2.40697 -1.07489 -3.13757 1.04244 -3.13678 1.08372 -1.01946 1.01122 -1.05146 3.12855 1.02389 3.12682 -1.08136 -1.03196 1.07098 -3.13721 3.12971 -1.05054 1.02446 0.02811 3.10996 -3.09780 -0.01595 -0.63793 1.41630 -2.66088 1.42783 -2.80112 -0.59511 -2.65425 -0.60001 1.60599 -0.28537 1.80188 -2.30792 1.74795 -2.44799 -0.27461 -2.36781 -0.28057 1.89282</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="235">2.77909 2.79149 2.78989 2.80057 2.79200 2.80598 2.78044 2.79316 2.97099 2.98049 2.88797 2.07604 2.95444 2.99728 2.89120 2.07784 2.98378 2.89531 2.09237 2.91243 2.09157 2.58249 2.06451 2.06501 2.08435 2.08508 2.08990 2.09127 2.90489 2.09424 2.08021 2.09147 2.08204 2.94234 2.08579 2.08913 2.09324 2.08068 1.86029 1.88682 1.87297 1.83185 1.71360 1.73488 2.03652 1.89633 1.99165 2.04755 1.85287 2.02999 1.96156 1.94955 2.02708 1.64529 1.76685 1.72761 2.02784 1.84576 2.00860 2.04600 1.80942 1.97746 1.87513 1.98686 1.90876 1.90140 1.78688 2.01066 1.88139 1.98601 1.90631 1.88762 1.87973 2.17589 2.22745 1.88073 2.17241 2.22840 1.83945 1.94723 1.88175 1.96245 1.86238 1.96350 1.93807 1.91644 1.93397 1.90064 1.89325 1.88017 1.78601 1.93214 1.87045 1.94618 1.99640 1.92628 1.78980 1.91932 1.87402 1.94895 1.99654 1.92807 1.83610 1.87134 1.91697 1.96611 1.95658 1.91309 1.81972 1.93132 1.86532 1.95145 1.97951 1.91271 -0.35057 1.83010 -2.58443 0.61494 -1.46086 2.72077 -0.07046 -2.29984 2.12399 0.43993 -1.63530 2.54937 0.45397 -1.68080 2.43810 -0.10133 -2.19804 2.00759 -0.63851 1.48643 -2.63611 0.56287 -1.53789 2.66377 3.09678 -1.05585 1.04461 1.16702 -2.98562 -0.88515 -1.05204 1.07851 -3.10421 -0.72426 -2.88661 1.29555 1.07113 -1.09122 3.09094 -2.89116 1.22968 -0.87135 0.56498 -2.59184 -1.21550 1.91087 2.77657 -0.38025 -3.09729 -1.20956 0.99718 1.04757 2.93530 -1.14115 -0.98963 0.89809 3.10483 0.54929 -1.61560 2.55849 -1.24482 2.87348 0.76437 2.75082 0.58594 -1.52317 -0.61357 2.58560 1.20942 -1.87460 -2.80777 0.39140 0.11090 2.29212 -1.88007 2.26711 -1.83486 0.27614 -1.88496 0.29626 2.40726 -1.07511 -3.13751 1.04235 -3.13708 1.08370 -1.01962 1.01093 -1.05147 3.12839 1.02408 3.12703 -1.08124 -1.03198 1.07097 -3.13730 3.12979 -1.05045 1.02446 0.02814 3.10975 -3.09764 -0.01603 -0.63826 1.41604 -2.66113 1.42762 -2.80127 -0.59525 -2.65450 -0.60019 1.60582 -0.28309 1.80412 -2.30558 1.74976 -2.44622 -0.27272 -2.36579 -0.27859 1.89490</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">0.001725 0.000181 0.008895 0.001079</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">-4.919810e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 2 3 3 4 4 5 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">6 14 6 15 12 16 12 17 6 8 10 18 7 9 11 19 9 12 20 13 21 11 22 23 24 25 26 27 15 28 29 30 31 17 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4705 1.4772 1.4763 1.482 1.4775 1.4848 1.4713 1.4781 1.5722 1.5772 1.5283 1.0986 1.5635 1.5861 1.53 1.0995 1.579 1.5321 1.1072 1.5412 1.1068 1.3666 1.0925 1.0927 1.103 1.1034 1.1059 1.1066 1.5372 1.1082 1.1008 1.1068 1.1018 1.5568 1.1038 1.1055 1.1077 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0017|-DE/DX =    0.0|-DE/DX =    0.001|-DE/DX =   -0.0006|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">6 6 12 12 6 6 6 8 8 10 1 1 1 2 2 5 6 6 6 9 9 11 5 5 5 9 9 12 7 7 7 8 8 13 5 5 11 7 7 10 3 3 3 4 4 8 9 9 9 25 25 26 1 1 1 15 15 28 2 2 2 14 14 30 3 3 3 17 17 32 4 4 4 16 16 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">14 15 16 17 8 10 18 10 18 18 2 5 7 5 7 7 9 11 19 11 19 19 9 12 20 12 20 20 8 13 21 13 21 21 11 22 22 10 23 23 4 8 24 8 24 24 25 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 17 32 33 32 33 33 16 34 35 34 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="76">106.5921 108.1168 107.326 104.9635 98.1839 99.3995 116.6909 108.6536 114.1113 117.3101 106.1555 116.3088 112.3928 111.704 116.1479 94.2654 101.237 98.983 116.1894 105.7542 115.0837 117.2235 103.6724 113.2951 107.4424 113.8382 109.3643 108.9421 102.379 115.191 107.8061 113.7885 109.2284 108.1534 107.7012 124.6584 127.6339 107.7585 124.4607 127.6874 105.4073 111.5594 107.8213 112.4448 106.7036 112.4889 111.0442 109.8141 110.8125 108.8919 108.4689 107.7228 102.3311 110.6977 107.1711 111.5076 114.3896 110.3666 102.5466 109.9643 107.3797 111.6719 114.39 110.4687 105.2061 107.2414 109.8158 112.6451 112.1115 109.6015 104.2539 110.6634 106.8807 111.8072 113.421 109.5849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">14 14 14 6 6 6 15 15 15 6 6 6 16 16 16 12 12 12 17 17 17 12 12 12 8 8 8 10 10 10 18 18 18 6 6 6 10 10 10 18 18 18 6 6 8 8 18 18 1 1 1 2 2 2 5 5 5 6 6 6 11 11 11 19 19 19 6 6 9 9 19 19 5 5 5 12 12 12 20 20 20 5 5 5 9 9 9 20 20 20 7 7 7 8 8 8 21 21 21 5 5 22 22 1 1 1 28 28 28 29 29 29 3 3 3 32 32 32 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">6 6 6 14 14 14 6 6 6 15 15 15 12 12 12 16 16 16 12 12 12 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">2 5 7 15 28 29 1 5 7 14 30 31 4 8 24 17 32 33 3 8 24 16 34 35 1 2 7 1 2 7 1 2 7 9 12 20 9 12 20 9 12 20 11 22 11 22 11 22 9 11 19 9 11 19 9 11 19 8 13 21 8 13 21 8 13 21 10 23 10 23 10 23 7 13 21 7 13 21 7 13 21 3 4 24 3 4 24 3 4 24 25 26 27 25 26 27 25 26 27 7 23 7 23 2 30 31 2 30 31 2 30 31 4 34 35 4 34 35 4 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">-20.1058 104.8351 -148.1002 35.2371 -83.6947 155.8982 -4.008 -131.7381 121.7279 25.1776 -93.7273 146.0375 25.8567 -96.467 139.5446 -5.6321 -125.7723 115.2023 -36.5153 85.2367 -150.9805 32.2906 -88.0703 152.6662 177.4335 -60.5019 59.8507 66.8641 -171.0713 -50.7187 -60.2741 61.7905 -177.8569 -41.5006 -165.3906 74.2289 61.3668 -62.5232 177.0963 -165.6632 70.4468 -49.9336 32.3757 -148.4894 -69.6395 109.4954 159.0942 -21.7709 -177.4581 -69.2987 57.134 60.0267 168.1861 -65.3812 -56.6999 51.4595 177.8923 31.4686 -92.5598 146.5959 -71.3259 164.6457 43.8015 157.6128 33.5844 -87.2598 -35.1553 148.1296 69.2975 -107.4175 -160.874 22.411 6.3574 131.3156 -107.7297 129.8924 -105.1495 15.8052 -108.0035 16.9547 137.9093 -61.5864 -179.7695 59.7274 -179.7244 62.0925 -58.4106 57.9388 -60.2443 179.2526 58.6644 179.1538 -61.9575 -59.1269 61.3625 -179.7488 179.3192 -60.1914 58.6973 1.6103 178.1875 -177.4911 -0.9139 -36.5509 81.1482 -152.4572 81.8087 -160.4921 -34.0975 -152.0772 -34.378 92.0166 -16.3502 103.2401 -132.2341 100.1501 -140.2596 -15.7338 -135.6657 -16.0755</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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="2.914356"
                                 y3="-0.659777"
                                 z3="0.196714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.694362"
                                 y3="0.662953"
                                 z3="-1.222709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.591417"
                                 y3="-1.498423"
                                 z3="-0.32401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.069243"
                                 y3="0.571033"
                                 z3="0.534175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.407412"
                                 y3="-1.005401"
                                 z3="0.166586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.646083"
                                 y3="-0.034025"
                                 z3="0.022936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.234415"
                                 y3="0.853536"
                                 z3="1.254654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.733817"
                                 y3="0.050635"
                                 z3="0.016372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.210571"
                                 y3="1.293369"
                                 z3="0.826869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.552702"
                                 y3="-1.341167"
                                 z3="1.646782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.043264"
                                 y3="-0.257695"
                                 z3="2.282286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.072744"
                                 y3="-0.469273"
                                 z3="0.541594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.204153"
                                 y3="2.569875"
                                 z3="-0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.633056"
                                 y3="-0.688538"
                                 z3="-1.058745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.853015"
                                 y3="0.248603"
                                 z3="-1.986373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.509465"
                                 y3="-0.899174"
                                 z3="-1.270225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.813489"
                                 y3="0.497356"
                                 z3="-0.70548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.344873"
                                 y3="-1.849232"
                                 z3="-0.522663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.914674"
                                 y3="1.663734"
                                 z3="1.520441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.835235"
                                 y3="0.31343"
                                 z3="-1.060779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.836746"
                                 y3="1.449241"
                                 z3="1.733648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.300116"
                                 y3="-2.306693"
                                 z3="2.036666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.283736"
                                 y3="-0.121919"
                                 z3="3.317153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.060276"
                                 y3="-0.887777"
                                 z3="1.564956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.43998"
                                 y3="2.471332"
                                 z3="-0.887746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.214324"
                                 y3="2.820417"
                                 z3="-0.344291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.168413"
                                 y3="3.42111"
                                 z3="0.579468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.650244"
                                 y3="-1.738482"
                                 z3="-1.39368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.650565"
                                 y3="-0.345336"
                                 z3="-0.810232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.383211"
                                 y3="1.181122"
                                 z3="-2.239615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.466568"
                                 y3="-0.237181"
                                 z3="-2.896561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.374633"
                                 y3="-1.581304"
                                 z3="-1.287737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.008806"
                                 y3="-0.883029"
                                 z3="-2.250788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.468454"
                                 y3="1.321097"
                                 z3="-1.34985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.862975"
                                 y3="0.65068"
                                 z3="-0.407302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-8-9-2-3-10(13(9)16-6-7-17-13)11(8)12-14-4-5-15-12/h2-3,8-12H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,16,17,14,15,9,7,5,8,12,6,3,4,1,2/E:(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3/rA:35OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s6;s5;s7s8;s5;s7s10;s3s4s8;s9;s1;s2s14;s3;s4s16;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.291890 0.000000 5.593569 4.883350 0.000000 6.118188 5.078092 2.290731 0.000000 2.530836 2.523843 3.078430 3.835022 0.000000 1.424879 1.428195 4.496803 4.781397 1.580668 0.000000 2.496308 2.526895 4.760345 4.372685 2.307265 1.573011 0.000000 3.721072 2.793977 2.442564 2.448091 1.562108 2.381414 2.460067 0.000000 3.738588 2.868268 3.845394 2.963013 2.470267 2.419803 1.569853 1.573239 0.000000 2.853839 3.681557 3.714059 4.244159 1.524739 2.353928 2.331355 2.500096 2.862800 0.000000 2.830595 3.681917 4.641454 4.544821 2.332286 2.349060 1.525582 2.896110 2.469036 1.348491 0.000000 5.002639 4.311124 1.441333 1.440591 2.565003 3.779963 3.632572 1.529342 2.579918 2.979028 3.575511 0.000000 4.493833 2.955538 4.728099 3.534074 3.631037 3.194402 2.567097 2.574372 1.521044 4.310646 3.842005 3.608546 0.000000 1.446905 2.368955 6.319795 7.003194 3.465057 2.355097 3.671959 4.557613 4.717729 4.151431 4.249134 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2.682168 3.166841 3.360216 2.207715 2.217145 1.112942 3.118411 2.597898 2.574758 2.159229 5.687415 5.375353 4.656365 3.964395 4.167384 2.767991 3.016437 0.000000 3.596110 4.624526 3.819300 4.678821 2.280805 3.321409 3.386961 3.272247 3.832083 1.071471 2.193397 3.352882 5.308868 4.827886 5.406632 5.237322 5.683643 2.600277 4.317126 4.212865 3.935901 0.000000 3.561650 4.625471 5.492690 5.212828 3.387411 3.315251 2.282071 3.872396 3.230713 2.193426 1.071080 4.369249 4.523769 4.998884 5.543222 6.680040 6.522789 4.313845 2.610520 4.883222 3.077739 2.716688 0.000000 5.164401 4.926778 2.055041 2.051500 2.838795 4.104122 3.739445 2.244599 2.953571 2.653283 3.247080 1.105699 4.224962 6.271964 6.167960 3.184106 3.185472 3.326754 4.723602 3.136576 2.643319 2.794152 3.852162 0.000000 4.135509 2.226187 5.026542 4.236466 3.633228 2.925891 2.799691 2.838134 2.179614 4.579485 4.226185 4.123585 1.101060 4.495526 3.459804 5.206219 4.692739 4.337004 2.937057 2.512500 3.089726 5.603684 5.011791 4.852900 0.000000 5.426826 3.726489 4.533120 3.045021 4.186634 4.057662 3.524425 2.834194 2.170486 4.940196 4.633615 3.513366 1.096178 6.026633 5.084674 4.467704 3.504672 4.926310 3.821750 2.634777 2.518039 5.852328 5.320133 4.255768 1.775929 0.000000 4.933593 3.630949 5.712682 4.313630 4.452145 3.798841 2.860887 3.534289 2.175343 4.895520 4.147115 4.489911 1.095188 5.619315 4.884202 5.967663 5.104407 5.387238 2.650137 3.654503 2.496146 5.911726 4.614317 4.950227 1.768769 1.768085 0.000000 2.057787 3.101870 6.337204 7.362200 3.672574 2.988082 4.423625 4.940564 5.387843 4.358559 4.743606 6.173230 5.946433 1.102207 2.221568 7.209793 7.821758 3.420002 4.804100 4.943752 6.330469 4.828405 5.514126 6.487470 5.318298 6.748985 6.529766 0.000000 2.031560 3.150543 7.349308 7.889398 4.403885 3.133368 4.167869 5.461835 5.384802 4.880684 4.752259 6.858985 5.720391 1.102212 2.228734 8.191729 8.506545 4.569834 4.117463 5.530890 6.308915 5.556812 5.331112 7.139408 5.066424 6.681019 6.017231 1.811604 0.000000 3.089407 2.038335 6.822440 7.049843 4.407501 3.100538 4.115161 4.828809 4.725589 5.429347 5.290854 6.342426 4.451150 2.225422 1.102194 7.264732 7.390101 4.621955 4.065407 4.465180 5.802305 6.321148 6.081396 6.956052 3.486374 5.236112 4.826976 3.051393 2.445280 0.000000 3.153958 2.051420 5.813085 6.562649 3.770034 3.039396 4.465473 4.337105 4.834624 5.052092 5.370910 5.699134 4.837473 2.223058 1.101712 6.228657 6.691748 3.568710 4.840245 3.817744 5.932515 5.771752 6.326343 6.389110 3.934265 5.423279 5.545033 2.431799 3.022302 1.812014 0.000000 7.495476 6.470983 2.028669 3.107404 5.031369 6.353027 6.622206 4.197555 5.484042 5.740009 6.621980 3.143526 6.023530 8.060555 7.488361 1.101873 2.230411 4.788618 7.613903 4.021053 5.552442 5.781965 7.439890 3.738327 6.305898 5.500254 7.010697 8.027115 9.121942 8.289826 7.155209 0.000000 6.412796 5.056362 2.065284 3.142287 4.186791 5.249630 5.771370 3.344745 4.694550 5.299555 6.112207 2.974021 4.985350 6.750787 5.975906 1.101101 2.222826 3.894500 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8973825 0.3266438 0.3217942</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-9.98120 -9.95789 -9.95478 -9.94734 -9.94709 -9.89560 -9.89493 -9.89283 -9.89247 -9.88552 -9.88427 -9.85944 -1.01133 -0.99701 -0.91610 -0.90203 -0.80516 -0.71596 -0.69813 -0.68503 -0.65647 -0.60546 -0.59242 -0.58484 -0.57281 -0.54104 -0.51046 -0.49862 -0.47631 -0.46798 -0.45735 -0.44356 -0.44270 -0.42975 -0.42483 -0.40719 -0.39745 -0.38075 -0.36939 -0.36097 -0.35481 -0.35387 -0.34676 -0.34202 -0.33897 -0.32302 -0.31326 -0.30251 -0.29728 -0.28535 -0.28353 -0.27101 -0.26398 -0.26234 -0.22012 -0.21102 -0.20207 -0.19848 -0.18887</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.01339 0.03103 0.04311 0.07399 0.08216 0.08587 0.09256 0.10355 0.10728 0.11070 0.12283 0.12692 0.13423 0.13603 0.13925 0.14277 0.14492 0.15571 0.16100 0.16561 0.17305 0.17689 0.18126 0.18612 0.19350 0.19597 0.20272 0.20661 0.21668 0.22536 0.22925 0.23373 0.23531 0.23925 0.24896 0.25471 0.26381 0.26463 0.27106 0.28164 0.29054 0.29652 0.31272 0.31968 0.32238 0.32684 0.33362 0.34712 0.35032 0.35832 0.36445 0.37177 0.38212 0.38839 0.39488 0.39643 0.40550 0.40862 0.41037 0.42384 0.43452 0.43830 0.47391 0.47928 0.48788 0.50228 0.51392 0.52855 0.55634 0.56084 0.57437 0.59087 0.60295 0.61617 0.64292 0.66976 0.69043 0.71763 0.72581 0.76097 0.77078 0.84654 0.85011 0.85586 0.87458 0.89619 0.90363 0.92087 0.92574 0.94021 0.94134 0.95466 0.97440 0.97817 0.98713 1.01707 1.03168 1.04842 1.06015 1.07190 1.08421 1.09409 1.10230 1.12383 1.14168 1.15777 1.16569 1.17121 1.18758 1.20541 1.21736 1.22620 1.26521 1.27765 1.29845 1.33144 1.39404 1.41063 1.44471 1.49431 1.59038 1.77688 1.78854 1.80662 1.87718 22.42125 22.47762 22.48970 22.52566 22.56371 22.58045 22.58421 22.59472 22.65926 22.67803 22.70522 22.71505 22.74526 41.56104 41.56301 41.57479 41.63217</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="206">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="206">-18.77337 -18.76579 -18.75879 -18.75854 -9.99880 -9.98120 -9.95789 -9.95478 -9.94734 -9.94709 -9.89560 -9.89493 -9.89283 -9.89247 -9.88552 -9.88427 -9.85944 -1.01133 -0.99701 -0.91610 -0.90203 -0.80516 -0.71596 -0.69813 -0.68503 -0.65647 -0.60546 -0.59242 -0.58484 -0.57281 -0.54104 -0.51046 -0.49862 -0.47631 -0.46798 -0.45735 -0.44356 -0.44270 -0.42975 -0.42483 -0.40719 -0.39745 -0.38075 -0.36939 -0.36097 -0.35481 -0.35387 -0.34676 -0.34202 -0.33897 -0.32302 -0.31326 -0.30251 -0.29728 -0.28535 -0.28353 -0.27101 -0.26398 -0.26234 -0.22012 -0.21102 -0.20207 -0.19848 -0.18887 -0.01339 0.03103 0.04311 0.07399 0.08216 0.08587 0.09256 0.10355 0.10728 0.11070 0.12283 0.12692 0.13423 0.13603 0.13925 0.14277 0.14492 0.15571 0.16100 0.16561 0.17305 0.17689 0.18126 0.18612 0.19350 0.19597 0.20272 0.20661 0.21668 0.22536 0.22925 0.23373 0.23531 0.23925 0.24896 0.25471 0.26381 0.26463 0.27106 0.28164 0.29054 0.29652 0.31272 0.31968 0.32238 0.32684 0.33362 0.34712 0.35032 0.35832 0.36445 0.37177 0.38212 0.38839 0.39488 0.39643 0.40550 0.40862 0.41037 0.42384 0.43452 0.43830 0.47391 0.47928 0.48788 0.50228 0.51392 0.52855 0.55634 0.56084 0.57437 0.59087 0.60295 0.61617 0.64292 0.66976 0.69043 0.71763 0.72581 0.76097 0.77078 0.84654 0.85011 0.85586 0.87458 0.89619 0.90363 0.92087 0.92574 0.94021 0.94134 0.95466 0.97440 0.97817 0.98713 1.01707 1.03168 1.04842 1.06015 1.07190 1.08421 1.09409 1.10230 1.12383 1.14168 1.15777 1.16569 1.17121 1.18758 1.20541 1.21736 1.22620 1.26521 1.27765 1.29845 1.33144 1.39404 1.41063 1.44471 1.49431 1.59038 1.77688 1.78854 1.80662 1.87718 22.42125 22.47762 22.48970 22.52566 22.56371 22.58045 22.58421 22.59472 22.65926 22.67803 22.70522 22.71505 22.74526 41.56104 41.56301 41.57479 41.63217</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  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="206">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">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|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9295 0.3151 -3.1349</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2850</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.9040 -103.9632 -93.9851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6922 -0.5002 1.5840</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.0467 -8.0124 1.9657 0.6922 -0.5002 1.5840</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.7852 -8.7100 -7.4990 13.9487 2.4841 -60.5752 11.2882 -7.0288 -0.8833 10.7600</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2934.3990 -859.6190 -846.7020 28.1480 15.2363 -17.1818 2.8064 16.5021 6.3794 -704.8153 -663.7544 -281.2018 14.0113 4.1964 12.8391</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.95493"
                                 y3="-0.67549"
                                 z3="0.127039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.585391"
                                 y3="0.589895"
                                 z3="-1.312799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.586304"
                                 y3="-1.586574"
                                 z3="-0.164725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.162587"
                                 y3="0.601513"
                                 z3="0.454324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.393179"
                                 y3="-1.005556"
                                 z3="0.236746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.626147"
                                 y3="-0.055797"
                                 z3="0.01418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.290029"
                                 y3="0.859461"
                                 z3="1.236404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-0.749268"
                                 y3="0.072485"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.185596"
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                                 z3="0.881144">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.32083"
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                                 y3="-0.220554"
                                 z3="2.309801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.110093"
                                 y3="-0.416133"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.289399"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.470957"
                                 y3="-0.820626"
                                 z3="-1.249422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="2.918646"
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                                 y3="-1.0831"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.659985"
                                 y3="0.439623"
                                 z3="-0.928105">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="0.295436"
                                 y3="-1.856678"
                                 z3="-0.450954">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.997109"
                                 y3="1.676573"
                                 z3="1.439728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-0.835395"
                                 y3="0.32466"
                                 z3="-0.980473">
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                                 id="a21"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a22"
                                 x3="0.303852"
                                 y3="-2.262702"
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                           </atom>
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                                 y3="-0.082181"
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                           </atom>
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                                 id="a24"
                                 x3="-2.087096"
                                 y3="-0.69701"
                                 z3="1.667397">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.262066"
                                 y3="2.58832"
                                 z3="-0.85228">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-1.350507"
                                 y3="2.873034"
                                 z3="-0.111183">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.122494"
                                 y3="3.483829"
                                 z3="0.695075">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="3.081968"
                                 y3="-1.746538"
                                 z3="-1.717963">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="4.569107"
                                 y3="-0.85724"
                                 z3="-1.182627">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.541238"
                                 y3="1.326235"
                                 z3="-1.729486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.760389"
                                 y3="0.325814"
                                 z3="-3.026042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.459031"
                                 y3="-1.632859"
                                 z3="-1.105658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.079299"
                                 y3="-1.277797"
                                 z3="-2.214461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.063522"
                                 y3="1.052177"
                                 z3="-1.63237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.705823"
                                 y3="0.783845"
                                 z3="-0.933967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-8-9-2-3-10(13(9)16-6-7-17-13)11(8)12-14-4-5-15-12/h2-3,8-12H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,16,17,14,15,9,7,5,8,12,6,3,4,1,2/E:(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3/rA:35OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s6;s5;s7s8;s5;s7s10;s3s4s8;s9;s1;s2s14;s3;s4s16;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.355837 0.000000 5.623209 4.843360 0.000000 6.257944 5.066177 2.345858 0.000000 2.585256 2.523474 3.062038 3.908130 0.000000 1.470517 1.476297 4.485535 4.853633 1.572192 0.000000 2.521638 2.580376 4.792933 4.528131 2.298249 1.563491 0.000000 3.779104 2.774517 2.488817 2.496734 1.577238 2.380221 2.466319 0.000000 3.796494 2.912518 3.912178 3.092055 2.481576 2.434487 1.586105 1.578989 0.000000 2.927030 3.721155 3.698912 4.398248 1.528279 2.364793 2.341728 2.522948 2.876023 0.000000 2.874280 3.738646 4.677889 4.758161 2.339473 2.352087 1.529968 2.927153 2.484809 1.366559 0.000000 5.093757 4.281510 1.477514 1.471347 2.597397 3.799169 3.686692 1.532141 2.606944 3.055501 3.678088 0.000000 4.642721 3.121033 4.822515 3.543611 3.716704 3.312647 2.640432 2.613735 1.541180 4.372041 3.890492 3.596866 0.000000 1.477157 2.355620 6.201101 6.994936 3.422808 2.363255 3.709241 4.518099 4.742548 4.170390 4.296103 5.893709 5.289551 0.000000 2.348364 1.481970 6.127942 6.538175 3.633187 2.395062 3.595746 4.210572 4.287623 4.683317 4.654314 5.698919 4.398484 1.537194 0.000000 6.613315 5.362107 1.484835 2.396147 4.163099 5.378184 5.727245 3.264744 4.604826 5.042041 5.897276 2.386312 5.098403 6.984072 6.643745 0.000000 6.790722 5.261610 2.416819 1.478081 4.457976 5.392266 5.418856 3.106789 4.014940 5.304162 5.828383 2.339371 4.157755 7.248573 6.656196 1.556807 0.000000 2.966848 2.896978 2.908490 4.338220 1.098586 2.286987 3.348701 2.260586 3.478053 2.254584 3.318700 2.994721 4.573452 3.434368 3.789319 3.955745 4.598481 0.000000 2.858806 2.987772 5.850648 5.361832 3.348668 2.273963 1.099534 3.453430 2.281095 3.324991 2.255862 4.685295 2.820846 3.954713 3.717442 6.705727 6.256149 4.353646 0.000000 4.073505 2.457843 2.717342 2.747929 2.181855 2.682027 3.117368 1.107203 2.208724 3.466645 3.876802 2.162105 2.618239 4.464155 3.876647 3.029813 2.827414 2.513445 3.963347 0.000000 4.585094 4.001705 4.062623 2.905935 3.127547 3.336117 2.194167 2.206650 1.106794 3.060080 2.552309 2.608694 2.159429 5.685392 5.350543 4.822480 4.136668 4.136594 2.777991 3.023632 0.000000 3.718755 4.700336 3.792679 4.822268 2.329828 3.373481 3.412005 3.313743 3.847663 1.092477 2.210023 3.432462 5.369265 4.897231 5.589252 5.249204 5.725053 2.678185 4.354005 4.252526 3.859133 0.000000 3.644908 4.729728 5.525362 5.446268 3.410376 3.359101 2.329567 3.911049 3.258264 2.210749 1.092738 4.472008 4.572467 5.115506 5.546285 6.779270 6.648380 4.348167 2.677357 4.898809 3.032781 2.701725 0.000000 5.272115 4.901515 2.096950 2.077110 2.879883 4.114906 3.743438 2.203839 2.881325 2.744902 3.325776 1.103003 4.105497 6.278142 6.274065 3.236098 3.240762 3.392447 4.729320 3.101900 2.524933 2.906497 3.917579 0.000000 4.343159 2.440690 5.100557 4.169276 3.757540 3.098842 2.899699 2.871936 2.194063 4.690556 4.319859 4.094619 1.103370 4.698469 3.588259 5.274890 4.472710 4.463203 3.015784 2.518930 3.088844 5.729552 5.117348 4.760328 0.000000 5.584403 3.908465 4.627976 2.960277 4.266726 4.177827 3.583698 2.871714 2.180320 4.968779 4.651820 3.450043 1.105922 6.179419 5.245362 4.639286 3.452903 5.019437 3.878580 2.741389 2.492454 5.868304 5.322102 4.055998 1.797409 0.000000 5.064118 3.813985 5.812558 4.376924 4.520832 3.905579 2.922924 3.571878 2.193605 4.934474 4.167410 4.494775 1.106649 5.789785 4.904876 6.138698 5.119478 5.464825 2.708296 3.702076 2.498100 5.942144 4.631403 4.827745 1.793244 1.786856 0.000000 2.137128 2.804073 5.879409 7.016170 3.405808 2.824596 4.327882 4.612059 5.180318 4.269839 4.724254 5.839955 5.828093 1.108223 2.200057 6.642496 7.131417 3.063038 4.781801 4.492158 6.110257 4.827578 5.609706 6.267487 5.243305 6.600684 6.475955 0.000000 2.086583 3.318690 7.264156 8.036583 4.413048 3.276534 4.421666 5.547950 5.621967 4.950557 4.934960 6.927310 6.125624 1.100789 2.229841 8.080419 8.334542 4.449549 4.462301 5.535919 6.522500 5.620020 5.602577 7.242469 5.525542 7.078472 6.491765 1.813565 0.000000 2.792373 2.131000 6.962737 7.087702 4.383332 2.935636 3.752642 4.827639 4.550244 5.257440 4.946633 6.356458 4.446038 2.201003 1.106754 7.467489 7.299719 4.722373 3.542737 4.551822 5.571145 6.226768 5.706573 6.878261 3.621507 5.379652 4.713971 3.106928 2.474497 0.000000 3.313967 2.094173 6.358576 6.875362 4.245234 3.267274 4.540395 4.702943 4.993319 5.473951 5.602849 6.117804 4.946163 2.230607 1.101768 6.675432 6.755405 4.179753 4.727604 4.136908 6.089912 6.325144 6.548945 6.824415 4.010710 5.646609 5.547816 2.471665 2.840643 1.814283 0.000000 7.576471 6.443491 2.096331 3.017736 5.073410 6.385182 6.689439 4.255604 5.561360 5.790266 6.709780 3.148115 6.094859 7.972772 7.707710 1.103774 2.228269 4.804549 7.688503 4.120472 5.642731 5.829616 7.523137 3.767190 6.338084 5.563719 7.100247 7.566671 9.061721 8.552760 7.722972 0.000000 6.500562 5.104958 2.130682 3.265143 4.259182 5.348022 5.963838 3.547132 4.970371 5.376828 6.276804 3.099785 5.342268 6.636728 6.243977 1.105506 2.222935 3.851480 6.917465 3.020877 5.401678 5.645372 7.247762 4.048530 5.288394 4.964060 6.433503 6.198987 7.729143 7.130756 6.110006 1.805319 0.000000 6.504008 4.682758 3.056914 2.137102 4.435836 5.092321 5.217318 3.049026 3.830394 5.493897 5.902473 2.837766 3.638843 6.808337 6.021742 2.220777 1.107691 4.597802 5.952953 2.432859 4.186482 6.081616 6.788966 3.860249 3.745373 2.926423 4.634720 6.753309 7.880683 6.611157 6.032236 3.071529 2.401636 0.000000 7.870357 6.305593 3.271541 2.083788 5.529226 6.457385 6.377026 4.149392 4.900458 6.282480 6.761439 3.245596 4.903355 8.338679 7.698583 2.235758 1.101045 5.676113 7.166637 3.897849 4.875927 6.646550 7.509002 3.977154 5.286088 4.037304 5.766830 8.226006 9.422278 8.303075 7.767296 2.435333 2.921578 1.804694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8470280 0.3257167 0.3214582</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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 9591 NPrTT= 48616 LenC2= 8956 LenP2D= 29844.</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= 206 RedAO= T EigKep= 1.06D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 203 203 203 203 204 MxSgAt= 35 MxSgA2= 35.</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">-805.690063107752</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.768056005318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077992897565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.940781292782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.172725287465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.944302273195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003520980413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948550503157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004248229962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948699232392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000148729235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948721494722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022262330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948726948222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005453500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948876746930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149798708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948877327108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000580178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948877268484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948877378545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948877381140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948877381206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948877381257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.948877381260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-805.948877381</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.029665169696e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.587226552021e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.626823552659e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 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">3.65684101e-01 1.23955262e-01 -1.23338083e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008514314 -0.002463780 0.018476250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012151132 0.012768324 -0.003581395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005387935 -0.025192752 0.007051453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004368718 0.012489666 0.022104492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004444356 0.006109449 0.004374910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016125621 -0.003148895 0.016046189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005180432 -0.011803557 -0.001694001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001140292 -0.002134656 0.005371668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000708786 0.001363104 0.003010272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003749747 -0.005521060 -0.013316464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007217763 0.013157921 -0.003974905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007738076 0.001412323 0.000409426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000731788 0.007703928 -0.007224628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011137539 -0.009259131 0.002165361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730801 0.006827284 -0.014770288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003654793 -0.009221925 -0.009936162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007940336 0.011224655 -0.001649372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000497684 -0.003426589 -0.004066181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003749560 0.004068221 0.000184713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001043216 -0.000411502 0.004205611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815285 -0.001278038 -0.003943858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003326073 -0.012065171 0.009325742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001265086 -0.001248383 0.015709008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007206433 0.002819669 -0.001106922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330245 -0.001357015 -0.000165906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006624569 0.001553217 -0.000788840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001732363 0.005827787 0.005040339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003320719 -0.000442423 -0.007179628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002565581 -0.000789926 -0.006779204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005256497 -0.002621681 -0.003824499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006270913 -0.002347312 -0.004064343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003598282 0.003386159 -0.005101997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004196519 0.003721287 -0.006144905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003111130 0.000347306 -0.007604677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002529715 -0.000046503 -0.006557262</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.025192752</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007353195</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">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">-805.961585218042</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965529573859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003944355818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965461534573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000068039286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965572169051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110634478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965573778080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001609029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965502081609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071696471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965501832445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000249164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965502531213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000698767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965502681577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000150365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965502691224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965502692067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965502692138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965502692123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-805.965502692</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.021305755525e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.559818355798e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.613626174984e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 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">
                  <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="206">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.021305755525D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5558.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T09:02:34.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.248712 -0.289851 -0.254828 -0.255775 -0.337101 0.281467 -0.309215 -0.084349 -0.098020 -0.246517 -0.225525 -0.132689 -0.793231 -0.333816 -0.324940 -0.328486 -0.329738 0.283647 0.262405 0.255010 0.250216 0.257520 0.247663 0.270081 0.266741 0.220581 0.210006 0.219501 0.229387 0.226711 0.221731 0.228927 0.215400 0.214824 0.230977</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  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="206">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">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|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13244 0.85922 0.95041 0.92536 1.04082 1.29654 1.06016 0.26193 0.44395 0.28487 1.13241 0.85927 0.94435 0.93048 1.08257 1.28945 1.03265 0.31092 0.45809 0.26076 1.13243 0.85930 0.94919 0.91426 1.19683 1.10381 1.09708 0.37316 0.35963 0.28184 1.13245 0.85928 0.95089 0.91783 1.14527 1.20023 1.04983 0.32919 0.40432 0.26267 1.17434 0.81397 0.72201 0.64966 0.83772 0.89206 0.88825 0.04584 0.18071 0.12121 1.17475 0.81362 0.76465 0.47678 0.78801 0.83140 0.77929 0.00488 0.06192 0.00582 1.17434 0.81399 0.72529 0.64248 0.87935 0.89406 0.84524 0.13072 0.17138 0.04373 1.17434 0.81398 0.72586 0.57222 0.85323 0.85386 0.91143 -0.00395 0.03894 0.13843 1.17439 0.81407 0.72415 0.59185 0.84012 0.85544 0.89556 0.04803 0.03301 0.11549 1.17444 0.81412 0.75142 0.51952 0.79553 0.91743 0.86995 0.22381 0.11714 0.04690 1.17446 0.81408 0.75369 0.51232 0.78662 0.87269 0.91709 0.19648 0.03466 0.15543 1.17464 0.81377 0.76247 0.58952 0.83039 0.69770 0.93206 0.06296 0.08514 0.19765 1.17424 0.81428 0.72399 0.71344 0.92585 0.87184 0.91293 0.24061 0.16454 0.23039 1.17441 0.81414 0.74947 0.60760 0.94215 0.92540 0.72351 0.20236 0.12349 0.06849 1.17443 0.81416 0.75077 0.60001 0.74084 0.92302 0.92035 0.08408 0.12820 0.17167 1.17444 0.81420 0.74890 0.59595 0.86559 0.86872 0.84594 0.15730 0.10007 0.12562 1.17442 0.81417 0.74798 0.60988 0.94483 0.89843 0.74322 0.21911 0.11139 0.08012 0.51603 0.20261 0.51630 0.22613 0.51440 0.22088 0.51770 0.24311 0.51368 0.24015 0.51386 0.24661 0.51812 0.21917 0.50844 0.24018 0.50966 0.26344 0.51140 0.28183 0.51432 0.27543 0.51377 0.25279 0.51466 0.27121 0.51404 0.25993 0.51619 0.26143 0.51545 0.27313 0.51599 0.27259 0.51510 0.25124</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.255702 -0.300949 -0.267524 -0.251966 -0.325752 0.298889 -0.320580 -0.078327 -0.092111 -0.230239 -0.217509 -0.146311 -0.772113 -0.331024 -0.307530 -0.296728 -0.343551 0.281356 0.257569 0.264720 0.239193 0.246170 0.239530 0.262717 0.251384 0.226898 0.206773 0.210246 0.233440 0.214129 0.226022 0.222379 0.211420 0.211420 0.233661</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">3.89587442e-01 2.17561101e-01 -1.22496833e+00</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">0.9902 0.5530 -3.1136</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3137</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.6581 -104.0209 -92.4780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.2224 0.2447 2.0402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7276 -7.6352 3.9076 1.2224 0.2447 2.0402</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">9.1335 -4.8621 -7.5173 15.5021 1.9798 -70.6747 11.2441 -7.2980 -2.0956 9.0900</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2950.7998 -914.1305 -873.0448 11.7559 30.5247 -29.3915 2.0220 12.5497 -2.8550 -708.6068 -642.3791 -295.4434 17.2925 9.0854 6.5950</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">-805.9655027</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.24E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.404E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.7713665,-5.6765832,2.9052167,0.9088105,0.1819144,1.5168324</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H18O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3895874 0.2175611 -1.2249683</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="2.9549299"
                        y3="-0.67548953"
                        z3="0.12703917">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.001341882 0.001459975 -0.000479075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000728348 0.000327894 -0.001204447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000048467 -0.000251728 -0.000636710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000136336 -0.000013500 -0.000073747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023938 -0.000081292 -0.000405930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.001577902 -0.001852968 0.001585500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000201504 0.000023212 0.000156079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000535232 -0.000442777 -0.000588661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000317012 0.000434729 0.000531180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000263458 -0.000111467 -0.000100886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000187451 0.000219904 0.000063443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000492863 0.000517133 0.000866653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000079019 -0.000108390 0.000145353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000182050 -0.000200965 -0.000390251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000474815 -0.000055088 0.000551946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000293975 0.000280101 0.000111071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000671527 -0.000184422 -0.000398126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000084359 0.000007040 0.000124155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000031412 -0.000101089 -0.000121137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000188549 0.000104909 0.000233638</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000040638 0.000016258 -0.000056519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000045576 0.000140037 -0.000000311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000047099 -0.000142049 -0.000134690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013015 0.000040595 -0.000100088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000020884 0.000067176 0.000121379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000094815 0.000045126 -0.000018139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009873 -0.000002528 -0.000148169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000099160 -0.000057327 0.000104031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000054960 -0.000077783 0.000130500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000047934 0.000079386 -0.000080459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000096128 0.000046021 -0.000038542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002971 0.000029246 0.000073751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000135185 -0.000006167 0.000057032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000135899 -0.000210216 0.000007287</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000141950 0.000061015 0.000112890</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5853909"
                        y3="0.58989517"
                        z3="-1.31279883"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.58630439"
                        y3="-1.58657372"
                        z3="-0.16472497"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.16258674"
                        y3="0.60151315"
                        z3="0.45432441"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.39317857"
                        y3="-1.00555602"
                        z3="0.23674569"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62614675"
                        y3="-0.05579744"
                        z3="0.01417987"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29002859"
                        y3="0.85946136"
                        z3="1.23640388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.7492677"
                        y3="0.07248467"
                        z3="0.09418405"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1855957"
                        y3="1.31995238"
                        z3="0.88114373"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.58546758"
                        y3="-1.32083046"
                        z3="1.71973682"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.14107503"
                        y3="-0.22055415"
                        z3="2.30980085"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.11009259"
                        y3="-0.41613299"
                        z3="0.60100327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.28939912"
                        y3="2.64543522"
                        z3="0.10168551"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.47095699"
                        y3="-0.82062594"
                        z3="-1.24942176"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.91864645"
                        y3="0.43605298"
                        z3="-1.94128651"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.50809257"
                        y3="-1.0830996"
                        z3="-1.21427559"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.65998502"
                        y3="0.43962292"
                        z3="-0.92810499"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.29543628"
                        y3="-1.85667775"
                        z3="-0.45095377"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.99710947"
                        y3="1.67657332"
                        z3="1.43972761"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.83539475"
                        y3="0.3246603"
                        z3="-0.98047346"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.74248214"
                        y3="1.43385638"
                        z3="1.83082593"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3038518"
                        y3="-2.26270238"
                        z3="2.19626166"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.38969533"
                        y3="-0.08218083"
                        z3="3.36484415"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.08709639"
                        y3="-0.69701009"
                        z3="1.66739653"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.2620664"
                        y3="2.58831978"
                        z3="-0.85227954"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.35050711"
                        y3="2.87303379"
                        z3="-0.11118328"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.12249389"
                        y3="3.48382946"
                        z3="0.695075"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.08196805"
                        y3="-1.7465384"
                        z3="-1.71796322"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.5691071"
                        y3="-0.85723978"
                        z3="-1.18262743"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.54123774"
                        y3="1.32623528"
                        z3="-1.72948641"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.76038886"
                        y3="0.32581373"
                        z3="-3.0260418"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.45903085"
                        y3="-1.63285923"
                        z3="-1.10565791"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.07929854"
                        y3="-1.27779677"
                        z3="-2.21446126"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.06352223"
                        y3="1.05217687"
                        z3="-1.63236982"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.70582283"
                        y3="0.7838453"
                        z3="-0.93396658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1366999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18O4/c1-8-9-2-3-10(13(9)16-6-7-17-13)11(8)12-14-4-5-15-12/h2-3,8-12H,4-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,16,17,14,15,9,7,5,8,12,6,3,4,1,2/E:(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3/rA:35OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s6;s5;s7s8;s5;s7s10;s3s4s8;s9;s1;s2s14;s3;s4s16;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000208307</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Nov-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H18O4)]</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="2.95493"
                        y3="-0.67549"
                        z3="0.12704"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.58539"
                        y3="0.5899"
                        z3="-1.3128"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5863"
                        y3="-1.58657"
                        z3="-0.16473"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.16259"
                        y3="0.60151"
                        z3="0.45432"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.39318"
                        y3="-1.00556"
                        z3="0.23675"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.62615"
                        y3="-0.0558"
                        z3="0.01418"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.29003"
                        y3="0.85946"
                        z3="1.2364"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.74927"
                        y3="0.07249"
                        z3="0.09418"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1856"
                        y3="1.31995"
                        z3="0.88114"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.58547"
                        y3="-1.32083"
                        z3="1.71974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.14108"
                        y3="-0.22055"
                        z3="2.3098"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.11009"
                        y3="-0.41613"
                        z3="0.6010"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2894"
                        y3="2.64543"
                        z3="0.10169"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.47096"
                        y3="-0.82063"
                        z3="-1.24942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.91865"
                        y3="0.43605"
                        z3="-1.94129"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.50809"
                        y3="-1.0831"
                        z3="-1.21428"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.65999"
                        y3="0.43962"
                        z3="-0.92811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.29544"
                        y3="-1.85668"
                        z3="-0.45095"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.99711"
                        y3="1.67657"
                        z3="1.43973"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.8354"
                        y3="0.32466"
                        z3="-0.98047"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.74248"
                        y3="1.43386"
                        z3="1.83083"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.30385"
                        y3="-2.2627"
                        z3="2.19626"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.3897"
                        y3="-0.08218"
                        z3="3.36484"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0871"
                        y3="-0.69701"
                        z3="1.6674"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.26207"
                        y3="2.58832"
                        z3="-0.85228"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.35051"
                        y3="2.87303"
                        z3="-0.11118"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.12249"
                        y3="3.48383"
                        z3="0.69508"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.08197"
                        y3="-1.74654"
                        z3="-1.71796"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.56911"
                        y3="-0.85724"
                        z3="-1.18263"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.54124"
                        y3="1.32624"
                        z3="-1.72949"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.76039"
                        y3="0.32581"
                        z3="-3.02604"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.45903"
                        y3="-1.63286"
                        z3="-1.10566"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.0793"
                        y3="-1.2778"
                        z3="-2.21446"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.06352"
                        y3="1.05218"
                        z3="-1.63237"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.70582"
                        y3="0.78385"
                        z3="-0.93397"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
               </bondArray>
               <formula concise="C 13 H 18 O 4"/>
               <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/C13H18O4/c1-8-9-2-3-10(13(9)16-6-7-17-13)11(8)12-14-4-5-15-12/h2-3,8-12H,4-7H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,16,17,14,15,9,7,5,8,12,6,3,4,1,2/E:(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3/rA:35OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s6;s5;s7s8;s5;s7s10;s3s4s8;s9;s1;s2s14;s3;s4s16;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/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-31231.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=000208307-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000208307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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 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">0.002102 0.000441 0.151095 0.028802</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.359506e-04</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">1338.0960827737</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">64</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">64</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="2.95493"
                                 y3="-0.67549"
                                 z3="0.127039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.585391"
                                 y3="0.589895"
                                 z3="-1.312799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.586304"
                                 y3="-1.586574"
                                 z3="-0.164725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.162587"
                                 y3="0.601513"
                                 z3="0.454324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.393179"
                                 y3="-1.005556"
                                 z3="0.236746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.626147"
                                 y3="-0.055797"
                                 z3="0.01418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.290029"
                                 y3="0.859461"
                                 z3="1.236404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.749268"
                                 y3="0.072485"
                                 z3="0.094184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.185596"
                                 y3="1.319952"
                                 z3="0.881144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.585468"
                                 y3="-1.32083"
                                 z3="1.719737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.141075"
                                 y3="-0.220554"
                                 z3="2.309801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.110093"
                                 y3="-0.416133"
                                 z3="0.601003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.289399"
                                 y3="2.645435"
                                 z3="0.101686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.470957"
                                 y3="-0.820626"
                                 z3="-1.249422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.918646"
                                 y3="0.436053"
                                 z3="-1.941287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.508093"
                                 y3="-1.0831"
                                 z3="-1.214276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.659985"
                                 y3="0.439623"
                                 z3="-0.928105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.295436"
                                 y3="-1.856678"
                                 z3="-0.450954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.997109"
                                 y3="1.676573"
                                 z3="1.439728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.835395"
                                 y3="0.32466"
                                 z3="-0.980473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.742482"
                                 y3="1.433856"
                                 z3="1.830826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.303852"
                                 y3="-2.262702"
                                 z3="2.196262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.389695"
                                 y3="-0.082181"
                                 z3="3.364844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.087096"
                                 y3="-0.69701"
                                 z3="1.667397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.262066"
                                 y3="2.58832"
                                 z3="-0.85228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.350507"
                                 y3="2.873034"
                                 z3="-0.111183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.122494"
                                 y3="3.483829"
                                 z3="0.695075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.081968"
                                 y3="-1.746538"
                                 z3="-1.717963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.569107"
                                 y3="-0.85724"
                                 z3="-1.182627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.541238"
                                 y3="1.326235"
                                 z3="-1.729486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.760389"
                                 y3="0.325814"
                                 z3="-3.026042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.459031"
                                 y3="-1.632859"
                                 z3="-1.105658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.079299"
                                 y3="-1.277797"
                                 z3="-2.214461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.063522"
                                 y3="1.052177"
                                 z3="-1.63237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.705823"
                                 y3="0.783845"
                                 z3="-0.933967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-8-9-2-3-10(13(9)16-6-7-17-13)11(8)12-14-4-5-15-12/h2-3,8-12H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,16,17,14,15,9,7,5,8,12,6,3,4,1,2/E:(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3/rA:35OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s6;s5;s7s8;s5;s7s10;s3s4s8;s9;s1;s2s14;s3;s4s16;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.355837 0.000000 5.623209 4.843359 0.000000 6.257944 5.066177 2.345858 0.000000 2.585256 2.523474 3.062039 3.908130 0.000000 1.470517 1.476297 4.485535 4.853633 1.572192 0.000000 2.521638 2.580376 4.792933 4.528132 2.298248 1.563491 0.000000 3.779104 2.774517 2.488817 2.496734 1.577239 2.380221 2.466319 0.000000 3.796494 2.912519 3.912178 3.092055 2.481575 2.434487 1.586106 1.578989 0.000000 2.927029 3.721154 3.698913 4.398248 1.528278 2.364793 2.341727 2.522949 2.876023 0.000000 2.874280 3.738646 4.677889 4.758161 2.339473 2.352087 1.529968 2.927153 2.484809 1.366558 0.000000 5.093758 4.281511 1.477514 1.471347 2.597397 3.799170 3.686693 1.532142 2.606944 3.055502 3.678089 0.000000 4.642721 3.121033 4.822515 3.543611 3.716704 3.312647 2.640432 2.613734 1.541180 4.372041 3.890491 3.596866 0.000000 1.477157 2.355620 6.201101 6.994936 3.422808 2.363256 3.709241 4.518100 4.742548 4.170390 4.296103 5.893709 5.289551 0.000000 2.348365 1.481969 6.127941 6.538174 3.633187 2.395062 3.595746 4.210572 4.287623 4.683317 4.654314 5.698919 4.398484 1.537194 0.000000 6.613315 5.362108 1.484836 2.396147 4.163100 5.378185 5.727246 3.264745 4.604827 5.042042 5.897276 2.386312 5.098404 6.984072 6.643745 0.000000 6.790722 5.261610 2.416819 1.478081 4.457977 5.392266 5.418856 3.106789 4.014940 5.304162 5.828383 2.339371 4.157755 7.248573 6.656195 1.556808 0.000000 2.966848 2.896978 2.908489 4.338220 1.098587 2.286988 3.348702 2.260587 3.478053 2.254584 3.318701 2.994721 4.573452 3.434369 3.789319 3.955745 4.598481 0.000000 2.858806 2.987773 5.850647 5.361832 3.348667 2.273963 1.099534 3.453429 2.281095 3.324990 2.255862 4.685295 2.820845 3.954713 3.717443 6.705728 6.256148 4.353646 0.000000 4.073505 2.457844 2.717341 2.747929 2.181855 2.682027 3.117368 1.107203 2.208724 3.466644 3.876802 2.162104 2.618239 4.464155 3.876647 3.029813 2.827414 2.513445 3.963347 0.000000 4.585094 4.001705 4.062622 2.905935 3.127547 3.336116 2.194167 2.206650 1.106794 3.060080 2.552308 2.608694 2.159429 5.685392 5.350543 4.822480 4.136668 4.136594 2.777990 3.023632 0.000000 3.718755 4.700336 3.792679 4.822269 2.329828 3.373481 3.412004 3.313743 3.847662 1.092477 2.210023 3.432462 5.369265 4.897231 5.589252 5.249205 5.725053 2.678186 4.354004 4.252525 3.859132 0.000000 3.644908 4.729728 5.525362 5.446268 3.410376 3.359100 2.329566 3.911049 3.258264 2.210749 1.092737 4.472008 4.572466 5.115506 5.546286 6.779270 6.648380 4.348167 2.677357 4.898809 3.032781 2.701724 0.000000 5.272115 4.901515 2.096951 2.077111 2.879883 4.114906 3.743438 2.203839 2.881325 2.744902 3.325775 1.103004 4.105497 6.278142 6.274064 3.236099 3.240763 3.392447 4.729319 3.101900 2.524933 2.906497 3.917578 0.000000 4.343160 2.440690 5.100557 4.169276 3.757541 3.098842 2.899700 2.871936 2.194064 4.690556 4.319860 4.094619 1.103371 4.698470 3.588260 5.274890 4.472710 4.463203 3.015785 2.518930 3.088845 5.729552 5.117349 4.760329 0.000000 5.584403 3.908465 4.627976 2.960277 4.266727 4.177827 3.583699 2.871714 2.180320 4.968779 4.651820 3.450043 1.105923 6.179420 5.245362 4.639287 3.452903 5.019437 3.878579 2.741389 2.492454 5.868304 5.322102 4.055999 1.797409 0.000000 5.064118 3.813985 5.812558 4.376924 4.520831 3.905578 2.922924 3.571877 2.193605 4.934473 4.167409 4.494775 1.106648 5.789785 4.904876 6.138699 5.119478 5.464824 2.708295 3.702075 2.498100 5.942144 4.631403 4.827744 1.793244 1.786856 0.000000 2.137128 2.804072 5.879408 7.016170 3.405808 2.824595 4.327882 4.612059 5.180318 4.269839 4.724254 5.839955 5.828093 1.108222 2.200057 6.642496 7.131417 3.063038 4.781801 4.492158 6.110256 4.827578 5.609706 6.267487 5.243305 6.600683 6.475954 0.000000 2.086582 3.318690 7.264156 8.036583 4.413048 3.276533 4.421666 5.547950 5.621967 4.950557 4.934960 6.927310 6.125624 1.100789 2.229842 8.080419 8.334542 4.449549 4.462301 5.535919 6.522499 5.620019 5.602577 7.242468 5.525542 7.078472 6.491765 1.813565 0.000000 2.792373 2.131000 6.962737 7.087702 4.383331 2.935636 3.752642 4.827639 4.550244 5.257439 4.946633 6.356459 4.446039 2.201003 1.106754 7.467490 7.299720 4.722373 3.542737 4.551823 5.571145 6.226768 5.706573 6.878261 3.621508 5.379652 4.713971 3.106927 2.474496 0.000000 3.313967 2.094173 6.358576 6.875362 4.245234 3.267274 4.540395 4.702944 4.993320 5.473951 5.602849 6.117805 4.946163 2.230608 1.101767 6.675433 6.755405 4.179754 4.727605 4.136909 6.089912 6.325144 6.548945 6.824416 4.010710 5.646609 5.547816 2.471665 2.840644 1.814284 0.000000 7.576471 6.443491 2.096331 3.017736 5.073411 6.385182 6.689440 4.255603 5.561360 5.790267 6.709780 3.148114 6.094859 7.972772 7.707710 1.103773 2.228269 4.804549 7.688503 4.120472 5.642731 5.829617 7.523137 3.767190 6.338084 5.563719 7.100247 7.566671 9.061721 8.552760 7.722972 0.000000 6.500563 5.104958 2.130682 3.265143 4.259182 5.348023 5.963838 3.547132 4.970371 5.376828 6.276804 3.099784 5.342268 6.636728 6.243977 1.105505 2.222935 3.851480 6.917465 3.020877 5.401678 5.645372 7.247762 4.048531 5.288395 4.964061 6.433503 6.198987 7.729144 7.130757 6.110007 1.805318 0.000000 6.504008 4.682758 3.056914 2.137102 4.435836 5.092321 5.217318 3.049026 3.830393 5.493898 5.902473 2.837766 3.638843 6.808337 6.021742 2.220778 1.107691 4.597802 5.952952 2.432859 4.186482 6.081616 6.788966 3.860249 3.745372 2.926423 4.634720 6.753309 7.880683 6.611157 6.032235 3.071529 2.401636 0.000000 7.870358 6.305593 3.271541 2.083788 5.529227 6.457385 6.377027 4.149392 4.900458 6.282481 6.761440 3.245596 4.903356 8.338679 7.698583 2.235758 1.101045 5.676113 7.166637 3.897849 4.875927 6.646550 7.509002 3.977154 5.286088 4.037305 5.766831 8.226006 9.422278 8.303075 7.767296 2.435332 2.921577 1.804694 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H18O4</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="-2.985833"
                                 y3="0.100212"
                                 z3="-0.766091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.675409"
                                 y3="-1.17554"
                                 z3="0.718906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.561641"
                                 y3="-0.441242"
                                 z3="-1.509622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.114362"
                                 y3="0.469176"
                                 z3="0.580518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.41669"
                                 y3="0.104885"
                                 z3="-1.054243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.671485"
                                 y3="0.046911"
                                 z3="-0.108771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.321155"
                                 y3="1.378898"
                                 z3="0.631217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.702541"
                                 y3="0.091406"
                                 z3="0.056981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.13672"
                                 y3="1.059841"
                                 z3="1.16837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.566179"
                                 y3="1.532009"
                                 z3="-1.580174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.126258"
                                 y3="2.284518"
                                 z3="-0.586432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.084074"
                                 y3="0.4933"
                                 z3="-0.469618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.197468"
                                 y3="0.47433"
                                 z3="2.592702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.533499"
                                 y3="-1.271078"
                                 z3="-0.72585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.021042"
                                 y3="-1.78966"
                                 z3="0.627452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.4478"
                                 y3="-1.42895"
                                 z3="-0.84337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.579792"
                                 y3="-0.932963"
                                 z3="0.626401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.32112"
                                 y3="-0.698681"
                                 z3="-1.797239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.037297"
                                 y3="1.711854"
                                 z3="1.396237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.757258"
                                 y3="-0.938217"
                                 z3="0.460444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.715097"
                                 y3="2.003438"
                                 z3="1.15847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.256072"
                                 y3="1.863609"
                                 z3="-2.573845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.350805"
                                 y3="3.35379"
                                 z3="-0.604016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.09276"
                                 y3="1.509265"
                                 z3="-0.898986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.376604"
                                 y3="-0.465565"
                                 z3="2.659527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.248714"
                                 y3="0.272354"
                                 z3="2.870465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.214239"
                                 y3="1.189751"
                                 z3="3.329818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.140008"
                                 y3="-1.874861"
                                 z3="-1.567733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.628811"
                                 y3="-1.185723"
                                 z3="-0.794706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.653819"
                                 y3="-1.439823"
                                 z3="1.465373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.888058"
                                 y3="-2.88233"
                                 z3="0.675179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.410755"
                                 y3="-1.420677"
                                 z3="-1.382782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.997623"
                                 y3="-2.436847"
                                 z3="-0.903583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.955123"
                                 y3="-1.529679"
                                 z3="1.319724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.618889"
                                 y3="-0.913184"
                                 z3="0.989974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 18 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1366999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18O4/c1-8-9-2-3-10(13(9)16-6-7-17-13)11(8)12-14-4-5-15-12/h2-3,8-12H,4-7H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,10,16,17,14,15,9,7,5,8,12,6,3,4,1,2/E:(4,5)(6,7)(14,15)(16,17)/CRV:2.3,3.3/rA:35OOOOCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s5;s6;s5;s7s8;s5;s7s10;s3s4s8;s9;s1;s2s14;s3;s4s16;s5;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8470280 0.3257167 0.3214582</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= 9591 NPrTT= 48616 LenC2= 8956 LenP2D= 29844.</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= 206 RedAO= T EigKep= 1.06D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35.</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">-805.724547511916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.794202103424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069654591509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.954543324703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160341221279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.959539876908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004996552205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.964831387703</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005291510794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.964985839415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000154451712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965002971591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017132176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965010196351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007224760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965586535799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000576339448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965587051090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000515291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965587031624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000019466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965587084007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965587085816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965587086206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000390</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965587086236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.965587086276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-805.965587086</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.021303026147e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.559817957583e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.613625985108e+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=231886693.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148744 IEndB=      148744 NGot=   939524096 MDV=   712072172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072172 LenY=   712029295</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=  21321 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523536 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=231748219.</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= 21321 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.09D-15 1.00D-09 XBig12= 1.44D+02 4.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.09D-15 1.00D-09 XBig12= 4.30D+01 1.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.09D-15 1.00D-09 XBig12= 1.32D-01 3.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.09D-15 1.00D-09 XBig12= 7.12D-05 7.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.09D-15 1.00D-09 XBig12= 6.71D-09 5.81D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.09D-15 1.00D-09 XBig12= 5.14D-13 4.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.09D-15 1.00D-09 XBig12= 3.68D-16 1.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 490 with 108 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 140.21 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">153.754 -2.704 135.411 0.393 -0.563 131.453</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">223.690 -12.073 239.006 -3.109 5.096 231.025</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">PT2713S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-10T09:14:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-18.77487 -18.77185 -18.76889 -18.76235 -10.00021 -9.98499 -9.95694 -9.95487 -9.95077 -9.94881 -9.90387 -9.90276 -9.89978 -9.89822 -9.89397 -9.89227 -9.86894 -0.98834 -0.97811 -0.89979 -0.89099 -0.80527 -0.70927 -0.69107 -0.68306 -0.65764 -0.60878 -0.59683 -0.57383 -0.56540 -0.54103 -0.50904 -0.49276 -0.47369 -0.46393 -0.45747 -0.44667 -0.43547 -0.42833 -0.41534 -0.40447 -0.39160 -0.37854 -0.36689 -0.35905 -0.35275 -0.35171 -0.34660 -0.34348 -0.33796 -0.32506 -0.31216 -0.30008 -0.29755 -0.28639 -0.28394 -0.27462 -0.27072 -0.26666 -0.22432 -0.21699 -0.20469 -0.20227 -0.19826</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.02024 0.03434 0.03719 0.05396 0.06862 0.08540 0.08654 0.09603 0.09975 0.11304 0.11605 0.12161 0.12582 0.12993 0.13819 0.14210 0.14689 0.14862 0.15144 0.15227 0.15881 0.16283 0.16812 0.17643 0.17902 0.18530 0.19119 0.19509 0.20703 0.21071 0.21506 0.22231 0.22474 0.23621 0.24397 0.25233 0.25989 0.26392 0.27308 0.27946 0.29123 0.29409 0.30635 0.30987 0.31055 0.31832 0.32340 0.33240 0.33639 0.34294 0.35477 0.36657 0.37169 0.37812 0.38292 0.39484 0.39947 0.40642 0.40957 0.41770 0.42022 0.43367 0.46057 0.48320 0.49074 0.49678 0.50939 0.52797 0.54253 0.54687 0.57506 0.58293 0.60897 0.61273 0.64468 0.66791 0.67111 0.70652 0.72660 0.76644 0.80340 0.83769 0.85057 0.86164 0.87774 0.88772 0.89459 0.90690 0.92003 0.93964 0.94085 0.95301 0.96487 0.96668 0.98939 1.00323 1.03558 1.04893 1.06828 1.07061 1.07579 1.08932 1.09543 1.11992 1.13114 1.14695 1.14867 1.15976 1.16589 1.18532 1.21334 1.22023 1.23975 1.27133 1.29579 1.31671 1.35876 1.38356 1.43144 1.48509 1.58427 1.72698 1.78842 1.79049 1.83612 22.41422 22.47650 22.48355 22.52216 22.56167 22.57327 22.58090 22.59585 22.65459 22.67103 22.69307 22.70661 22.73222 41.53620 41.54967 41.57512 41.60890</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.255608 -0.300900 -0.267606 -0.252082 -0.326063 0.299038 -0.320665 -0.078774 -0.092072 -0.230095 -0.217477 -0.145835 -0.772041 -0.330964 -0.307738 -0.296653 -0.343530 0.281415 0.257496 0.264761 0.239259 0.246151 0.239570 0.262687 0.251375 0.226878 0.206770 0.210248 0.233445 0.214179 0.226044 0.222355 0.211374 0.211388 0.233668</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">-0.255608 -0.300900 -0.267606 -0.252082 -0.044648 0.299038 -0.063169 0.185987 0.147187 0.016057 0.022093 0.116852 -0.087018 0.112730 0.132485 0.137076 0.101526</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.24062243e-01 -1.17277593e+00 3.80492629e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.53753504e+02 -2.70363481e+00 1.35410620e+02 3.93363584e-01 -5.63286773e-01 1.31453257e+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">-53.5582 -2.3985 0.0004 0.0006 0.0008 10.1649 16.1526 38.1618 51.3140</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="99">-53.3387 38.0566 51.2474 76.1131 117.8694 145.3981 154.9445 168.5316 219.8236 238.1238 252.0567 259.6184 312.9699 367.5991 383.6712 393.4192 450.1195 471.6385 499.2834 566.9973 618.3642 659.0130 668.6422 700.1928 702.8662 732.1182 778.1630 818.4944 836.7770 848.5292 858.6093 866.5978 874.7706 895.4424 917.1665 923.5433 926.8227 940.8289 954.8896 962.4681 965.4031 980.0180 987.0518 999.0561 1015.2053 1036.9101 1066.7506 1078.2415 1091.8951 1100.3938 1105.9538 1110.5844 1117.7397 1140.1134 1160.1946 1161.6149 1180.2801 1185.8363 1190.1030 1197.3569 1226.1390 1235.2805 1262.8663 1269.3288 1281.1741 1302.4392 1313.5734 1316.5824 1319.4379 1320.5222 1327.0924 1331.7155 1366.1315 1379.1343 1470.5081 1473.9833 1475.7940 1480.8888 1485.7159 1492.4976 1579.5064 2976.1671 2982.5130 2983.1750 2997.6961 2999.8741 3003.6450 3010.2026 3061.6827 3062.8529 3065.2801 3090.4527 3092.8996 3093.1875 3095.6338 3103.1044 3105.3650 3161.0544 3192.8192</array>
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   </module>
</module>
