<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221054</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.86991"
                        y3="1.31391"
                        z3="-0.0889"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.94163"
                        y3="1.96302"
                        z3="0.8591"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.5958"
                        y3="0.19734"
                        z3="-0.99791"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.30698"
                        y3="-0.45975"
                        z3="0.35401"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.59195"
                        y3="-1.04571"
                        z3="-0.2558"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.06384"
                        y3="-1.21201"
                        z3="-0.03088"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.09321"
                        y3="-0.69843"
                        z3="-0.48527"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.22154"
                        y3="-1.4092"
                        z3="-0.97911"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.55927"
                        y3="-0.87365"
                        z3="-0.44756"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.57699"
                        y3="1.04647"
                        z3="0.44223"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.50452"
                        y3="0.12797"
                        z3="-0.5204"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.29089"
                        y3="-1.6257"
                        z3="1.3848"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.49861"
                        y3="0.55396"
                        z3="0.04266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.88317"
                        y3="1.55327"
                        z3="-0.88395"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9838"
                        y3="0.89613"
                        z3="1.2397"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.15462"
                        y3="-0.85008"
                        z3="1.39573"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.39678"
                        y3="-1.60653"
                        z3="-1.19391"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.08109"
                        y3="-1.77752"
                        z3="0.41649"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.20405"
                        y3="-0.40624"
                        z3="-1.52996"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.32411"
                        y3="-2.49482"
                        z3="-1.19421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.00634"
                        y3="-0.93622"
                        z3="-1.96073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.93198"
                        y3="-1.54064"
                        z3="0.35708"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.32122"
                        y3="-0.93797"
                        z3="-1.25401"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.83106"
                        y3="-2.57878"
                        z3="1.45624"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.35999"
                        y3="-1.73115"
                        z3="1.95901"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.90547"
                        y3="-0.86807"
                        z3="1.90502"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.14618"
                        y3="1.37092"
                        z3="-1.93215"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.18482"
                        y3="2.58286"
                        z3="-0.64711"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.7842"
                        y3="1.52372"
                        z3="-0.80565"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.42954"
                        y3="0.20294"
                        z3="1.93284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.97291"
                        y3="1.90745"
                        z3="1.61602"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C12H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28011.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=000221054.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">000221054</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">10 11 10 11 5 7 10 16 11 17 18 7 8 12 19 9 20 21 13 22 23 24 25 26 14 15 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4231 1.4126 1.1906 1.1932 1.5383 1.4949 1.5328 1.1228 1.5101 1.1103 1.1076 1.345 1.5094 1.4923 1.0904 1.5359 1.1115 1.1107 1.5106 1.1096 1.1113 1.0978 1.0988 1.1056 1.4953 1.3362 1.096 1.0987 1.1021 1.0769 1.0791</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 5 5 5 7 7 10 4 4 4 11 11 17 7 7 8 4 4 6 6 6 6 9 9 20 8 8 8 13 13 22 1 1 2 1 1 3 6 6 6 24 24 25 9 9 14 13 13 13 27 27 28 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">11 7 10 16 10 16 16 11 17 18 17 18 18 8 12 12 6 19 19 9 20 21 20 21 21 13 22 23 22 23 23 2 4 4 3 5 5 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">111.3699 113.2579 104.4765 110.4086 109.4052 110.8055 108.1866 106.1531 112.3662 112.331 110.5351 110.6714 104.8771 119.8326 123.8655 116.2996 124.7364 114.3664 120.8925 113.8955 108.6611 110.5475 109.098 109.0344 105.2354 114.0084 109.5074 109.0168 110.2566 108.5242 105.1369 118.0879 108.8584 133.0502 118.9682 109.1177 131.9138 112.164 113.1698 109.9372 107.4289 106.9047 106.9068 116.5505 121.208 122.239 112.501 112.3134 110.3926 107.2291 107.6246 106.4734 124.2006 123.281 112.5181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">11 11 10 10 7 7 7 10 10 10 16 16 16 5 5 10 10 16 16 5 5 7 7 16 16 4 4 17 17 18 18 8 8 12 12 7 7 7 12 12 12 7 7 7 8 8 8 6 6 6 20 20 20 21 21 21 8 8 22 22 23 23 9 9 9 15 15 15 9 9 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">10 10 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">2 4 3 5 11 17 18 11 17 18 11 17 18 6 19 6 19 6 19 1 2 1 2 1 2 1 3 1 3 1 3 4 19 4 19 9 20 21 9 20 21 24 25 26 24 25 26 13 22 23 13 22 23 13 22 23 14 15 14 15 14 15 27 28 29 27 28 29 30 31 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.0086 -0.3977 179.5537 -0.6369 117.4324 -3.5041 -121.4841 -1.5446 -122.4811 119.5389 -117.6483 121.4151 3.4352 129.6806 -51.1004 -114.223 64.996 4.976 -175.805 1.2233 -178.06 -120.3325 60.3843 118.8625 -60.4207 1.3885 -178.8355 123.4981 -56.726 -120.7571 59.0188 -179.8698 0.9593 -0.4438 -179.6148 -132.0822 106.0917 -8.9198 48.4495 -73.3767 171.6118 -137.4528 -15.7081 103.7466 41.9917 163.7364 -76.8088 51.2353 -72.8127 172.6604 172.8196 48.7715 -65.7554 -72.7474 163.2045 48.6776 50.3172 -130.2484 173.9613 -6.6044 -71.3804 108.054 38.3307 159.4319 -81.9099 -141.0973 -19.9961 98.6621 0.8474 -178.9441 -179.7509 0.4577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 6892 LenP2D= 23025.</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= 182 RedAO= T EigKep= 1.55D-03 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 168</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="87">0.00075 0.00141 0.00229 0.00371 0.00494 0.00748 0.00867 0.00916 0.01490 0.01548 0.01738 0.02266 0.02893 0.02917 0.03070 0.03363 0.03967 0.04072 0.04364 0.04530 0.05219 0.05296 0.05479 0.05671 0.06789 0.07017 0.07159 0.07326 0.07414 0.08533 0.09224 0.09659 0.10273 0.13034 0.13179 0.13990 0.14746 0.15924 0.15963 0.16001 0.16007 0.16019 0.16023 0.16104 0.16327 0.21102 0.21481 0.22535 0.22822 0.23428 0.24569 0.25027 0.25173 0.25645 0.26119 0.27128 0.27581 0.28306 0.28593 0.30849 0.31374 0.31525 0.32240 0.32495 0.32542 0.32582 0.32620 0.32702 0.32917 0.33038 0.33110 0.33396 0.33711 0.33849 0.33883 0.34118 0.34486 0.34632 0.35521 0.36262 0.38276 0.40517 0.41472 0.58082 0.58889 0.97334 1.08745</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.94675666D-08.</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">0.00164291 0.00000102 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000064 0.00000007 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.74297 2.73254 2.32507 2.32813 2.93299 2.85823 2.91556 2.09222 2.88366 2.09014 2.08083 2.57687 2.88237 2.86700 2.07976 2.95151 2.09896 2.09017 2.88302 2.09018 2.09898 2.09188 2.08386 2.09054 2.86965 2.57034 2.09372 2.08428 2.09138 2.07388 2.07125 1.91941 2.01947 1.80811 1.90678 1.96184 1.91900 1.83753 1.84572 1.93926 1.99141 1.89007 1.92510 1.87069 2.08605 2.17685 2.02029 2.21887 1.99983 2.06448 2.00094 1.90544 1.91136 1.86951 1.91059 1.86051 2.00765 1.91588 1.86322 1.91123 1.90271 1.85667 2.11113 1.90071 2.27127 2.11655 1.89539 2.27101 1.92775 1.98058 1.92542 1.87910 1.86869 1.87801 2.04187 2.11396 2.12723 1.94051 1.94445 1.93718 1.89059 1.87332 1.87486 2.12444 2.12371 2.03502 -3.02228 0.13076 -3.08825 0.07420 2.46248 0.41539 -1.70181 0.30732 -1.73977 2.42622 -1.64433 2.59177 0.47457 1.99583 -1.14742 -2.21511 0.92483 -0.17423 2.96571 -0.27343 2.88099 -2.46596 0.68847 1.72831 -1.40045 -0.24505 2.91986 1.83486 -1.28341 -2.40624 0.75867 -3.14109 0.00221 -0.00295 3.14035 -2.20260 1.98348 -0.04750 0.94214 -1.15496 3.09725 -2.30846 -0.19656 1.91223 0.82979 2.94169 -1.23270 0.99024 -1.17427 3.10339 3.10715 0.94264 -1.06289 -1.16528 2.95340 0.94787 0.92860 -2.22989 3.09556 -0.06292 -1.16287 1.96183 0.87835 2.98907 -1.20560 -2.24621 -0.13549 1.95302 0.01735 -3.11695 3.14122 0.00692</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00005 -0.00004 0.00003 0.00006 0.00009 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00006 0.00000 -0.00001 -0.00021 0.00001 0.00001 0.00010 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00005 -0.00018 0.00004 0.00009 0.00000 -0.00006 -0.00003 0.00002 -0.00004 0.00011 -0.00001 -0.00002 0.00003 -0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00008 0.00004 0.00007 -0.00002 0.00013 0.00003 0.00008 -0.00013 -0.00007 -0.00004 -0.00001 0.00006 -0.00005 -0.00001 0.00007 -0.00005 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00006 -0.00009 0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00018 -0.00029 0.00032 0.00010 -0.00052 -0.00051 -0.00059 -0.00030 -0.00029 -0.00037 -0.00043 -0.00042 -0.00050 -0.00042 -0.00050 -0.00054 -0.00062 -0.00051 -0.00059 0.00036 0.00023 0.00046 0.00034 0.00046 0.00033 0.00013 -0.00011 0.00007 -0.00017 0.00019 -0.00005 0.00002 0.00010 0.00009 0.00017 -0.00057 -0.00062 -0.00054 -0.00064 -0.00069 -0.00060 0.00022 0.00021 0.00025 0.00029 0.00028 0.00032 -0.00001 0.00005 0.00005 0.00001 0.00007 0.00006 0.00004 0.00010 0.00009 -0.00061 -0.00081 -0.00059 -0.00079 -0.00075 -0.00096 0.00036 0.00030 0.00036 0.00057 0.00051 0.00057 0.00025 0.00029 0.00003 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">0.00003 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00007 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00006 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00001 -0.00003 -0.00004 0.00003 -0.00001 0.00004 0.00001 -0.00006 0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00005 0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00009 -0.00001 -0.00002 0.00004 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00004 0.00001 0.00003 -0.00003 -0.00004 -0.00003 0.00007 0.00002 0.00005 0.00003 0.00011 0.00032 0.00037 0.00037 0.00025 0.00030 0.00029 0.00027 0.00032 0.00032 -0.00093 -0.00067 -0.00089 -0.00063 -0.00089 -0.00063 -0.00018 -0.00014 -0.00022 -0.00018 -0.00020 -0.00017 -0.00022 -0.00013 -0.00029 -0.00020 -0.00027 -0.00018 0.00033 0.00006 -0.00008 -0.00035 -0.00018 -0.00026 -0.00017 0.00019 0.00012 0.00021 0.00062 0.00062 0.00060 0.00023 0.00023 0.00021 -0.00004 -0.00009 -0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00008 -0.00001 -0.00022 -0.00039 -0.00016 -0.00033 -0.00026 -0.00043 -0.00014 -0.00010 -0.00017 0.00003 0.00007 0.00000 0.00002 0.00020 -0.00016 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00008 -0.00008 0.00000 0.00004 0.00010 0.00004 -0.00007 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00010 -0.00001 -0.00001 -0.00027 0.00001 0.00001 0.00012 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00012 0.00001 0.00008 -0.00003 -0.00010 0.00001 0.00000 -0.00001 0.00012 -0.00006 0.00001 0.00006 0.00002 -0.00002 0.00000 0.00005 -0.00004 -0.00011 0.00009 0.00008 -0.00007 0.00015 0.00004 0.00011 -0.00012 -0.00008 -0.00013 -0.00003 0.00003 -0.00001 0.00002 0.00004 -0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00004 0.00009 -0.00010 0.00000 0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00005 -0.00016 -0.00024 0.00035 0.00022 -0.00020 -0.00014 -0.00023 -0.00005 0.00001 -0.00008 -0.00016 -0.00010 -0.00019 -0.00134 -0.00117 -0.00143 -0.00126 -0.00140 -0.00122 0.00017 0.00009 0.00024 0.00016 0.00025 0.00017 -0.00009 -0.00024 -0.00022 -0.00037 -0.00008 -0.00022 0.00035 0.00017 0.00001 -0.00017 -0.00075 -0.00088 -0.00071 -0.00045 -0.00057 -0.00040 0.00084 0.00083 0.00085 0.00052 0.00050 0.00053 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00009 0.00001 0.00002 0.00009 -0.00082 -0.00120 -0.00075 -0.00112 -0.00102 -0.00139 0.00022 0.00020 0.00019 0.00060 0.00058 0.00057 0.00027 0.00049 -0.00013 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.74305 2.73246 2.32507 2.32818 2.93309 2.85827 2.91549 2.09221 2.88367 2.09013 2.08081 2.57688 2.88247 2.86699 2.07975 2.95124 2.09897 2.09018 2.88313 2.09020 2.09899 2.09188 2.08385 2.09053 2.86963 2.57035 2.09372 2.08428 2.09137 2.07387 2.07124 1.91940 2.01947 1.80811 1.90682 1.96172 1.91900 1.83761 1.84569 1.93917 1.99142 1.89007 1.92509 1.87081 2.08599 2.17685 2.02034 2.21889 1.99981 2.06448 2.00099 1.90540 1.91125 1.86961 1.91066 1.86044 2.00781 1.91593 1.86334 1.91111 1.90263 1.85654 2.11111 1.90074 2.27127 2.11657 1.89543 2.27096 1.92774 1.98055 1.92541 1.87911 1.86869 1.87805 2.04196 2.11387 2.12723 1.94055 1.94442 1.93714 1.89056 1.87334 1.87489 2.12441 2.12369 2.03506 -3.02244 0.13052 -3.08790 0.07442 2.46228 0.41525 -1.70204 0.30727 -1.73976 2.42614 -1.64449 2.59167 0.47438 1.99449 -1.14858 -2.21654 0.92358 -0.17563 2.96449 -0.27326 2.88108 -2.46571 0.68863 1.72856 -1.40028 -0.24514 2.91962 1.83465 -1.28378 -2.40631 0.75845 -3.14074 0.00238 -0.00294 3.14017 -2.20336 1.98260 -0.04821 0.94170 -1.15553 3.09685 -2.30762 -0.19573 1.91309 0.83031 2.94219 -1.23217 0.99019 -1.17431 3.10342 3.10716 0.94266 -1.06280 -1.16527 2.95341 0.94796 0.92778 -2.23109 3.09482 -0.06405 -1.16389 1.96044 0.87857 2.98928 -1.20541 -2.24561 -0.13491 1.95359 0.01762 -3.11646 3.14109 0.00701</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">0.000038 0.000007 0.007075 0.001643</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">-6.523727e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">10 11 10 11 5 7 10 16 11 17 18 7 8 12 19 9 20 21 13 22 23 24 25 26 14 15 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4515 1.446 1.2304 1.232 1.5521 1.5125 1.5428 1.1072 1.526 1.1061 1.1011 1.3636 1.5253 1.5171 1.1006 1.5619 1.1107 1.1061 1.5256 1.1061 1.1107 1.107 1.1027 1.1063 1.5186 1.3602 1.1079 1.103 1.1067 1.0975 1.0961</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">10 5 5 5 7 7 10 4 4 4 11 11 17 7 7 8 4 4 6 6 6 6 9 9 20 8 8 8 13 13 22 1 1 2 1 1 3 6 6 6 24 24 25 9 9 14 13 13 13 27 27 28 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">11 7 10 16 10 16 16 11 17 18 17 18 18 8 12 12 6 19 19 9 20 21 20 21 21 13 22 23 22 23 23 2 4 4 3 5 5 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">109.9743 115.7072 103.5971 109.2506 112.4053 109.9504 105.2826 105.7518 111.1117 114.0995 108.2929 110.3001 107.1825 119.5219 124.724 115.7538 127.1318 114.582 118.2861 114.6454 109.1737 109.513 107.1153 109.4686 106.5995 115.03 109.772 106.7549 109.5054 109.0174 106.3793 120.9591 108.9025 130.1344 121.2695 108.5979 130.1195 110.4518 113.4788 110.3183 107.6647 107.0679 107.6023 116.9905 121.1212 121.881 111.183 111.4087 110.9921 108.3226 107.3332 107.4217 121.7215 121.6793 116.5979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">11 11 10 10 7 7 7 10 10 10 16 16 16 5 5 10 10 16 16 5 5 7 7 16 16 4 4 17 17 18 18 8 8 12 12 7 7 7 12 12 12 7 7 7 8 8 8 6 6 6 20 20 20 21 21 21 8 8 22 22 23 23 9 9 9 15 15 15 9 9 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">10 10 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">2 4 3 5 11 17 18 11 17 18 11 17 18 6 19 6 19 6 19 1 2 1 2 1 2 1 3 1 3 1 3 4 19 4 19 9 20 21 9 20 21 24 25 26 24 25 26 13 22 23 13 22 23 13 22 23 14 15 14 15 14 15 27 28 29 27 28 29 30 31 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-173.1637 7.4918 -176.9438 4.2514 141.0896 23.7999 -97.5067 17.6082 -99.6816 139.0119 -94.2129 148.4973 27.1908 114.3525 -65.7422 -126.9162 52.9891 -9.9827 169.9227 -15.6665 165.0688 -141.2888 39.4465 99.025 -80.2397 -14.0401 167.2958 105.13 -73.5341 -137.8673 43.4686 -179.971 0.1267 -0.1692 179.9286 -126.1999 113.6451 -2.7214 53.9809 -66.1741 177.4594 -132.2652 -11.2622 109.5628 47.5434 168.5464 -70.6286 56.7366 -67.2806 177.8111 178.0267 54.0095 -60.8988 -66.7656 169.2172 54.3089 53.2049 -127.763 177.3627 -3.6052 -66.6276 112.4045 50.3257 171.2613 -69.076 -128.6985 -7.7628 111.8998 0.9943 -178.588 179.9785</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.869906"
                                 y3="1.31391"
                                 z3="-0.088901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.941628"
                                 y3="1.963021"
                                 z3="0.859096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.595804"
                                 y3="0.197343"
                                 z3="-0.997909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.30698"
                                 y3="-0.459753"
                                 z3="0.354005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.59195"
                                 y3="-1.045707"
                                 z3="-0.255799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.06384"
                                 y3="-1.212011"
                                 z3="-0.030879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.093209"
                                 y3="-0.69843"
                                 z3="-0.485265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.221535"
                                 y3="-1.409202"
                                 z3="-0.979109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.559266"
                                 y3="-0.873648"
                                 z3="-0.447559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.576985"
                                 y3="1.046467"
                                 z3="0.442225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.504519"
                                 y3="0.127974"
                                 z3="-0.520399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.290885"
                                 y3="-1.6257"
                                 z3="1.384802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.498614"
                                 y3="0.553955"
                                 z3="0.042663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.883166"
                                 y3="1.55327"
                                 z3="-0.883953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.983801"
                                 y3="0.896131"
                                 z3="1.239698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.154615"
                                 y3="-0.850084"
                                 z3="1.395729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.396783"
                                 y3="-1.606532"
                                 z3="-1.19391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.081093"
                                 y3="-1.777522"
                                 z3="0.416492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.204049"
                                 y3="-0.406236"
                                 z3="-1.529961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.324111"
                                 y3="-2.494819"
                                 z3="-1.194214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.006344"
                                 y3="-0.936218"
                                 z3="-1.960729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.931978"
                                 y3="-1.540635"
                                 z3="0.357075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.321223"
                                 y3="-0.937967"
                                 z3="-1.254011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.831055"
                                 y3="-2.57878"
                                 z3="1.456236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.359985"
                                 y3="-1.731153"
                                 z3="1.959009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.905471"
                                 y3="-0.868069"
                                 z3="1.905022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.146183"
                                 y3="1.370923"
                                 z3="-1.932152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.184818"
                                 y3="2.582856"
                                 z3="-0.647113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.784199"
                                 y3="1.523723"
                                 z3="-0.805652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.429542"
                                 y3="0.202944"
                                 z3="1.932837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.972906"
                                 y3="1.907447"
                                 z3="1.616023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2078639 0.2957740 0.2700913</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">1.13246 0.85914 0.96440 0.87242 1.07333 1.17251 1.17187 0.21657 0.32205 0.40737 1.13248 0.85915 0.98279 0.81504 1.20310 1.17700 1.02466 0.34070 0.26047 0.31901 1.13248 0.85916 0.98194 0.81844 1.07554 1.31417 1.01474 0.20465 0.41865 0.31134 1.17423 0.81403 0.72446 0.62671 0.89790 0.84262 0.92591 0.04309 0.07032 0.15364 1.17421 0.81418 0.72562 0.66213 0.86779 0.90316 0.93516 0.08872 0.15696 0.24251 1.17445 0.81396 0.76144 0.35144 0.90636 0.76662 0.88911 -0.04817 0.11012 -0.22593 1.17434 0.81401 0.74556 0.50344 0.89040 0.83777 0.90005 0.03892 0.25525 0.21641 1.17426 0.81417 0.72348 0.66802 0.86784 0.91639 0.89546 0.10351 0.22539 0.18067 1.17426 0.81417 0.72332 0.67229 0.87535 0.88006 0.92234 0.14674 0.12492 0.23760 1.17461 0.81382 0.80540 0.26652 0.78268 0.93405 0.74206 0.09635 0.10518 0.13363 1.17458 0.81398 0.80816 0.23475 0.87033 0.84691 0.75371 0.05992 0.12780 0.12330 1.17414 0.81424 0.72103 0.75184 0.93410 0.93056 0.88935 0.23482 0.23081 0.16575 1.17446 0.81407 0.76378 0.30548 0.77873 0.88241 0.90103 0.10079 -0.21559 -0.10198 1.17416 0.81426 0.72248 0.75077 0.92935 0.90989 0.91046 0.22679 0.19691 0.20958 1.17436 0.81420 0.74773 0.60728 0.80912 0.93720 0.91020 0.27952 0.32879 0.16713 0.50367 0.24378 0.50191 0.21971 0.50382 0.22190 0.51936 0.21723 0.50977 0.26932 0.51398 0.26585 0.51435 0.26857 0.50983 0.26857 0.51179 0.25895 0.51639 0.27122 0.50373 0.22296 0.51389 0.26995 0.51159 0.25268 0.50824 0.23176 0.52305 0.25012 0.52088 0.24670</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3978 -5.0400 0.1821</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0811</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2668 -93.4634 -86.3793</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.8802 6.8833 -3.0029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.2302 2.5731 9.6572 -6.8802 6.8833 -3.0029</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.6218 -10.2003 3.5422 4.1706 -35.2082 33.9916 11.8682 -2.1053 -0.4752 -0.1967</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4833.6641 -872.2108 -472.9699 -100.3003 269.9793 -100.3313 -24.1210 106.2171 -15.1274 -817.6606 -752.6044 -224.0094 1.1422 26.1922 -25.9893</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="3.18975"
                                 y3="1.261775"
                                 z3="0.093656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.052748"
                                 y3="2.1768"
                                 z3="0.326251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.966658"
                                 y3="-0.215305"
                                 z3="-0.251226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.346203"
                                 y3="-0.32333"
                                 z3="0.258129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.60626"
                                 y3="-1.050023"
                                 z3="-0.28326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.04765"
                                 y3="-1.229307"
                                 z3="-0.034905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.06224"
                                 y3="-0.585824"
                                 z3="-0.497003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.254421"
                                 y3="-1.399254"
                                 z3="-0.952141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.601604"
                                 y3="-0.876274"
                                 z3="-0.359666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.748275"
                                 y3="1.166024"
                                 z3="0.234644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.749952"
                                 y3="-0.048131"
                                 z3="-0.153789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.190437"
                                 y3="-1.814419"
                                 z3="1.357573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.596092"
                                 y3="0.59058"
                                 z3="0.059674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.146808"
                                 y3="1.602739"
                                 z3="-0.979407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.996536"
                                 y3="0.967622"
                                 z3="1.303673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.212664"
                                 y3="-0.572706"
                                 z3="1.328534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.489273"
                                 y3="-1.307043"
                                 z3="-1.352659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.852093"
                                 y3="-1.981434"
                                 z3="0.250145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.051455"
                                 y3="-0.20297"
                                 z3="-1.528768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.392992"
                                 y3="-2.47821"
                                 z3="-1.176545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.057505"
                                 y3="-0.898295"
                                 z3="-1.918397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.901542"
                                 y3="-1.504891"
                                 z3="0.499564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.375234"
                                 y3="-1.026018"
                                 z3="-1.142481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.589721"
                                 y3="-2.845524"
                                 z3="1.304794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.241472"
                                 y3="-1.851342"
                                 z3="1.918039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.907625"
                                 y3="-1.218584"
                                 z3="1.952926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.682197"
                                 y3="1.456608"
                                 z3="-1.938342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.323773"
                                 y3="2.63632"
                                 z3="-0.637497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.064412"
                                 y3="1.503349"
                                 z3="-1.187622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.321062"
                                 y3="0.233907"
                                 z3="2.052503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.017888"
                                 y3="2.020658"
                                 z3="1.607001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a27" 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"/>
                        </bondArray>
                        <formula concise="C12H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.336268 0.000000 2.336260 4.623239 0.000000 2.436858 2.518215 3.657706 0.000000 2.413905 3.632807 2.503850 1.552072 0.000000 4.917070 4.017918 6.103024 2.576276 3.666726 0.000000 3.680192 3.048104 4.924531 1.512510 2.594841 1.363621 0.000000 6.149289 5.035853 7.350986 3.948019 4.918900 1.525286 2.497146 0.000000 7.134370 5.608451 8.594402 5.016792 6.210764 2.598611 3.677904 1.561870 0.000000 1.451515 1.230373 3.535835 1.542850 2.432123 3.691539 2.539092 4.900069 5.757203 0.000000 1.445998 3.529259 1.231996 2.454266 1.525969 4.942297 3.742476 6.206077 7.400918 2.373134 0.000000 5.499681 4.693115 6.561647 3.141125 4.206131 1.517149 2.553057 2.576665 3.105278 4.333593 5.459985 0.000000 6.819040 4.919235 8.606207 5.029999 6.424823 3.132968 3.882939 2.604475 1.525626 5.378105 7.376848 3.640843 0.000000 6.435813 4.435150 8.346488 5.042656 6.373347 3.649524 3.914142 3.131942 2.595462 5.062260 7.139490 4.578846 1.518556 0.000000 7.293379 5.283250 9.173651 5.595049 7.084219 3.913338 4.704178 3.704830 2.514482 5.846797 7.947580 3.951816 1.360166 2.517512 0.000000 2.966330 2.930858 4.088502 1.107153 2.183534 2.720131 2.157830 4.231470 5.110709 2.122888 2.985012 2.705104 5.107580 5.391117 5.432218 0.000000 3.030070 4.125470 2.922753 2.206567 1.106055 3.775227 2.672600 4.761464 6.186305 3.030621 2.147431 4.598157 6.528960 6.353861 7.368576 3.059048 0.000000 3.264492 4.531484 2.800352 2.239884 1.101128 3.981827 3.207684 5.278343 6.575975 3.335438 2.169556 4.194799 6.944827 7.095415 7.530642 2.415609 1.776350 0.000000 3.824478 3.179149 5.078532 2.209945 2.965774 2.119676 1.100560 2.660951 3.894224 2.804098 3.948851 3.531293 4.056781 3.713660 5.077327 3.106330 2.681966 3.764444 0.000000 6.838706 5.983363 7.755089 4.547898 5.275433 2.161723 3.173495 1.110722 2.166618 5.694030 6.684839 2.882449 3.520391 4.154665 4.538347 4.786138 5.023859 5.458310 3.357990 0.000000 6.020627 4.916129 7.251538 4.080818 4.944431 2.162618 2.571249 1.106068 2.194167 4.835386 6.128881 3.510423 2.914921 2.885040 4.198002 4.619802 4.600035 5.475392 2.254551 1.777365 0.000000 7.622705 6.174939 8.992870 5.384534 6.570480 2.916557 4.189201 2.198094 1.106074 6.254950 7.816290 2.860434 2.162823 3.523400 2.601718 5.264149 6.656755 6.775020 4.629830 2.456098 3.100801 0.000000 7.999438 6.471337 9.419264 5.932142 7.034208 3.512956 4.505728 2.161801 1.110732 6.648223 8.243326 4.124897 2.160006 2.906198 3.178314 6.126663 6.873470 7.422026 4.519093 2.457499 2.447494 1.774828 0.000000 6.417173 5.758813 7.233627 4.009566 4.832390 2.168131 3.328918 2.761753 3.270481 5.327283 6.202014 1.106974 4.169252 5.237283 4.509195 3.608272 5.105601 4.646358 4.207805 2.633858 3.794665 2.791095 4.130234 0.000000 4.979273 4.520478 5.874262 2.758774 3.687466 2.202463 2.743393 3.534725 4.174827 3.987155 4.845154 1.102732 4.546425 5.363473 4.735452 2.024090 4.295427 3.516950 3.831895 3.820792 4.350232 3.940585 5.209215 1.783884 0.000000 5.965928 4.789416 7.288390 3.776402 5.040247 2.165904 3.206697 2.931266 2.887009 4.690890 6.149503 1.106265 3.115830 4.253706 3.092665 3.247033 5.501583 5.112369 4.122094 3.408200 3.887440 2.483936 3.963296 1.779908 1.782600 0.000000 7.168726 5.297807 8.969078 5.768662 6.969016 4.216402 4.502199 3.341719 2.817987 5.856307 7.790104 5.269871 2.179331 1.107949 3.293718 6.224970 6.787329 7.701075 4.106350 4.210128 2.861047 3.842132 2.697615 5.779682 6.136187 5.044573 0.000000 6.697010 4.504875 8.775661 5.600924 6.991416 4.526248 4.676220 4.186690 3.534500 5.352389 7.581415 5.323580 2.178361 1.102954 2.646754 5.894267 7.060671 7.762273 4.499789 5.226408 3.967069 4.333169 3.843605 6.068776 6.014188 4.855517 1.792312 0.000000 5.413525 3.530160 7.298394 4.130284 5.399329 3.135278 3.060106 2.918332 2.951453 4.083284 6.105959 4.271936 2.175992 1.106713 3.197915 4.623881 5.353652 6.195394 2.739489 3.995109 2.510373 3.907832 3.426315 5.034895 4.921605 4.158911 1.784094 1.781081 0.000000 7.829808 5.969306 9.579703 5.970610 7.422402 4.148915 5.136661 3.995762 2.751124 6.403929 8.371891 3.805179 2.150387 3.527755 1.097452 5.638872 7.768547 7.720776 5.668799 4.636786 4.708887 2.368762 3.434861 4.183562 4.583601 2.818568 4.222557 3.741961 4.147574 0.000000 7.403793 5.232212 9.443231 6.007262 7.541982 4.698983 5.279018 4.621128 3.526087 5.988522 8.229193 4.771217 2.148780 2.760967 1.096061 5.844805 7.885196 8.065633 5.597957 5.534278 4.979138 3.697222 4.119415 5.446747 5.417605 3.881438 3.605592 2.428704 3.448709 1.866244 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1856120 0.2750286 0.2470261</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= 179 179 179 179 179 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 6818 LenP2D= 22678.</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= 182 RedAO= T EigKep= 1.64D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 179 179 179 179 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-691.190837263052</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.062246646890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.128590616162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.454547318261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392300671371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.441672622197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012874696064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.548762817742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107090195545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.613913382148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065150564406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.614904272323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000990890175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615054331924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150059601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615075262892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020930968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615395419750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000320156858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615394783347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000636403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615395915011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001131663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615395975984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615396035705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615396037276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615396037570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615396037595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.615396037624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-691.615396038</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.891326970632e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.582931761778e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.217245197212e+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=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.33678651e+00 -1.98289364e+00 7.16514132e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003504745 0.011440706 -0.001704213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048619343 0.046976700 0.026516474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.064438104 -0.005784486 -0.029703033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002840366 -0.004583572 0.012585152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311223 -0.015675069 -0.001436469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008608716 -0.004790545 -0.005214514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006646047 0.001475189 0.000025677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001749239 -0.004516657 -0.014054140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012008101 -0.007892598 0.003600972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034782160 -0.037750765 -0.013016585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040685033 -0.002882845 0.019195020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004429 0.000481841 0.012859373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182264 -0.006954987 -0.011344830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006110311 0.011080502 -0.002916874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006754449 0.008337638 0.016857756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000906971 0.007211912 -0.010891419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001339244 0.004190418 0.001753397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001622277 0.003584834 -0.000934438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002145364 0.001239135 -0.006304491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002325425 0.000024092 0.000975387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002079862 -0.000358527 0.002979025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000478803 0.002626575 0.000065969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012086 -0.000819886 -0.001538658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002823034 -0.004736132 -0.001177041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001099557 -0.001203537 0.002016812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000713761 -0.000151951 0.000696534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001702648 -0.002480162 -0.006481385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001352773 0.002628961 0.002317910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003236136 -0.000386151 -0.001503053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004757499 -0.013992682 0.005841114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001783625 0.013662050 -0.000065428</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.064438104</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013964342</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630596777486</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611694573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014917086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611539049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611772034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611819042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611823663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611824688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611824716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630611824735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-691.630611825</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.882501735741e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.535388600662e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194011304259e+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=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   939524096 MDV=   800734398</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734398 LenY=   800700833</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-18.835377 -18.793656 -18.793283 -10.058100 -10.055539 -9.959218 -9.949501 -9.932550 -9.918700 -9.914857 -9.913255 -9.908297 -9.906779 -9.887790 -9.884959 -1.045267 -1.002068 -0.960742 -0.784387 -0.755781 -0.725536 -0.676615 -0.658221 -0.631916 -0.616611 -0.588838 -0.567433 -0.520905 -0.505299 -0.471910 -0.462020 -0.440074 -0.435852 -0.426033 -0.415438 -0.402383 -0.400949 -0.397796 -0.390086 -0.387406 -0.382048 -0.369569 -0.351327 -0.349450 -0.344657 -0.341996 -0.331916 -0.322076 -0.317564 -0.299741 -0.293566 -0.291342 -0.271344 -0.244229 -0.229366 -0.214015 -0.089020 -0.065425 -0.038220 -0.018751 0.041068 0.061527 0.073077 0.078157 0.092889 0.097178 0.101712 0.107951 0.114993 0.122516 0.126574 0.130268 0.138092 0.143172 0.148165 0.152189 0.156379 0.163256 0.173648 0.177322 0.185681 0.192195 0.200526 0.209328 0.216423 0.224099 0.226536 0.233254 0.249980 0.256166 0.259274 0.266203 0.271783 0.279839 0.293046 0.300836 0.308906 0.314969 0.328089 0.333538 0.342056 0.357166 0.360714 0.369818 0.376026 0.384911 0.386067 0.400374 0.423858 0.428969 0.434531 0.450144 0.459945 0.471100 0.474738 0.492526 0.497722 0.506035 0.508208 0.528626 0.533740 0.569173 0.576650 0.583476 0.620597 0.642227 0.658659 0.676357 0.686943 0.704529 0.736815 0.751194 0.787553 0.807048 0.815377 0.830523 0.856576 0.869360 0.875151 0.899002 0.911673 0.921254 0.936967 0.960734 0.996589 1.016242 1.030375 1.051052 1.081512 1.085885 1.101203 1.108547 1.115793 1.134801 1.160546 1.189925 1.202460 1.216611 1.231573 1.268698 1.337038 1.374149 1.406802 1.437815 1.590659 1.649369 1.686353 22.316980 22.382097 22.419882 22.442983 22.548642 22.590115 22.624668 22.632361 22.640127 22.668592 22.696947 22.744137 41.461909 41.500328 41.512829</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">29.114759 29.116403 29.116569 15.957169 15.956348 15.956046 15.955127 15.957176 15.955229 15.958031 15.957296 15.957428 15.955567 15.955947 15.956017 2.470712 2.703879 2.837405 1.493543 1.430330 1.516157 1.593030 1.508309 1.575093 1.449460 1.769081 1.563182 1.605030 1.129835 1.356058 1.262343 1.325296 1.830986 1.380727 1.267221 1.441484 1.369233 1.581723 1.421181 1.807908 1.501096 1.010389 1.632600 1.080570 1.587381 1.401422 1.572477 1.147703 1.383171 1.286744 2.459634 1.317065 2.228606 2.523473 1.315391 1.163047 2.224719 2.277493 1.511420 1.372377 2.126477 1.148022 1.361033 1.325652 1.459645 1.546108 1.117568 1.233567 1.173794 1.101728 1.136590 1.548507 1.219892 1.213255 1.221889 1.176229 1.362990 1.191784 1.296336 1.342361 1.399007 1.533096 1.286162 1.427257 1.120774 1.366599 1.605331 1.327562 1.417550 1.299078 1.630354 1.564865 1.751117 1.587881 1.424213 1.559367 1.657305 1.468092 1.745006 1.522208 1.859203 1.996898 1.474900 1.983713 2.340752 1.637596 1.832558 1.845169 1.862648 1.788164 1.858859 1.686009 2.273269 2.400994 2.112651 3.215341 1.968648 2.322899 2.265731 2.164501 2.218994 2.022262 2.858875 3.175764 2.166184 2.342136 2.083600 1.954909 2.155996 2.303114 2.546791 2.599665 2.641736 2.593716 2.522728 2.575838 2.664368 2.657725 2.990785 2.990294 2.913089 2.892459 3.093497 3.113648 2.987311 2.990055 2.880621 2.699338 2.907480 2.707895 2.604384 2.693413 2.893325 2.664761 2.758123 2.667327 2.703315 2.647888 2.657170 2.619865 2.750843 2.797349 2.821185 2.990303 5.064993 5.075836 5.350605 57.407556 57.407670 57.403450 57.401736 57.405608 57.395447 57.387953 57.386235 57.397609 57.390382 57.394636 57.396829 105.850887 105.845011 105.841012</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.882501735741D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3867.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 03:21:09 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.192119 -0.114398 -0.131112 -0.272900 -0.570441 0.500607 -0.376140 -0.569177 -0.571053 0.145694 0.186555 -0.846647 0.596816 -0.844652 -0.775527 0.252553 0.278389 0.274281 0.263416 0.220915 0.220167 0.217081 0.221598 0.229257 0.212388 0.273310 0.216159 0.235731 0.260009 0.226828 0.232411</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.95922 -9.94950 -9.93255 -9.91870 -9.91486 -9.91325 -9.90830 -9.90678 -9.88779 -9.88496 -1.04527 -1.00207 -0.96074 -0.78439 -0.75578 -0.72554 -0.67662 -0.65822 -0.63192 -0.61661 -0.58884 -0.56743 -0.52090 -0.50530 -0.47191 -0.46202 -0.44007 -0.43585 -0.42603 -0.41544 -0.40238 -0.40095 -0.39780 -0.39009 -0.38741 -0.38205 -0.36957 -0.35133 -0.34945 -0.34466 -0.34200 -0.33192 -0.32208 -0.31756 -0.29974 -0.29357 -0.29134 -0.27134 -0.24423 -0.22937 -0.21401</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08902 -0.06543 -0.03822 -0.01875 0.04107 0.06153 0.07308 0.07816 0.09289 0.09718 0.10171 0.10795 0.11499 0.12252 0.12657 0.13027 0.13809 0.14317 0.14816 0.15219 0.15638 0.16326 0.17365 0.17732 0.18568 0.19220 0.20053 0.20933 0.21642 0.22410 0.22654 0.23325 0.24998 0.25617 0.25927 0.26620 0.27178 0.27984 0.29305 0.30084 0.30891 0.31497 0.32809 0.33354 0.34206 0.35717 0.36071 0.36982 0.37603 0.38491 0.38607 0.40037 0.42386 0.42897 0.43453 0.45014 0.45994 0.47110 0.47474 0.49253 0.49772 0.50604 0.50821 0.52863 0.53374 0.56917 0.57665 0.58348 0.62060 0.64223 0.65866 0.67636 0.68694 0.70453 0.73681 0.75119 0.78755 0.80705 0.81538 0.83052 0.85658 0.86936 0.87515 0.89900 0.91167 0.92125 0.93697 0.96073 0.99659 1.01624 1.03038 1.05105 1.08151 1.08588 1.10120 1.10855 1.11579 1.13480 1.16055 1.18992 1.20246 1.21661 1.23157 1.26870 1.33704 1.37415 1.40680 1.43782 1.59066 1.64937 1.68635 22.31698 22.38210 22.41988 22.44298 22.54864 22.59011 22.62467 22.63236 22.64013 22.66859 22.69695 22.74414 41.46191 41.50033 41.51283</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">1.13253 0.85909 0.96810 0.88617 1.04919 1.13800 1.19607 0.21316 0.30469 0.45953 1.13257 0.85908 0.98632 0.84039 1.22057 1.15580 0.99144 0.35577 0.25678 0.34221 1.13257 0.85909 0.98577 0.84136 1.07250 1.29543 0.99992 0.19670 0.42280 0.34808 1.17426 0.81404 0.72539 0.63189 0.89254 0.83330 0.92840 0.06280 0.06397 0.16523 1.17424 0.81420 0.72832 0.65684 0.84147 0.91210 0.94029 0.05926 0.17056 0.25133 1.17450 0.81401 0.76040 0.38254 0.88988 0.77613 0.86874 -0.03362 0.08548 -0.18862 1.17438 0.81406 0.74642 0.51182 0.87376 0.83923 0.89239 0.05301 0.22410 0.20402 1.17429 0.81418 0.72321 0.67997 0.85733 0.91601 0.89189 0.10195 0.22592 0.17504 1.17429 0.81419 0.72294 0.68363 0.86713 0.87447 0.92193 0.14903 0.12379 0.22631 1.17471 0.81386 0.80661 0.28991 0.77801 0.92314 0.71043 0.07733 0.09071 0.15889 1.17470 0.81398 0.80885 0.26769 0.89787 0.80620 0.71397 0.04142 0.12212 0.14846 1.17418 0.81427 0.72080 0.75271 0.93142 0.91788 0.88582 0.24523 0.22464 0.17167 1.17452 0.81411 0.76414 0.33055 0.75566 0.87591 0.90080 0.13196 -0.21770 -0.11226 1.17420 0.81429 0.72225 0.75230 0.92351 0.90376 0.90162 0.22579 0.19773 0.21442 1.17442 0.81424 0.74808 0.61861 0.78862 0.92916 0.90417 0.29674 0.31299 0.15786 0.50862 0.21794 0.50332 0.21770 0.50654 0.21985 0.51449 0.24854 0.51031 0.27734 0.51558 0.26200 0.51538 0.26633 0.51022 0.27593 0.50788 0.26351 0.51377 0.27114 0.50544 0.23354 0.50850 0.27687 0.51007 0.25740 0.50798 0.24108 0.51412 0.27291 0.51315 0.26038</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.206538 -0.140919 -0.154214 -0.291801 -0.548611 0.470553 -0.333201 -0.559786 -0.557711 0.176415 0.204758 -0.838629 0.582309 -0.829881 -0.744908 0.273433 0.278972 0.273617 0.236969 0.212347 0.222419 0.218289 0.213852 0.228613 0.215093 0.261018 0.214630 0.232531 0.250939 0.212971 0.226469</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.54129871e+00 -1.86804429e+00 -1.63781947e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9176 -4.7481 -0.4163</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1697</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.7441 -94.0988 -84.2554</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6349 2.0973 -2.5742</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-16.3780 3.2673 13.1107 -4.6349 2.0973 -2.5742</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-86.8423 -13.0939 -3.8283 -3.5205 -23.0672 0.8458 15.7137 1.1362 0.2692 -1.3634</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5495.0278 -943.6201 -416.8397 -5.9333 90.3748 -67.5850 -1.5305 27.4331 3.6480 -896.5796 -767.5947 -224.0551 -7.0327 2.8875 -8.8976</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-691.6306118</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.404E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.425E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.1766597,2.4291634,9.7474963,-3.4459048,1.5592837,-1.9138736</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5412987 -1.8680443 -0.1637819</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="3.18974978"
                        y3="1.26177532"
                        z3="0.09365569">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027630 -0.000020266 -0.000013159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009539 -0.000009567 -0.000000302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016970 -0.000013333 -0.000002681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003216 0.000022407 -0.000003187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017199 -0.000028263 -0.000007866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002849 0.000011487 0.000026518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003053 -0.000002341 -0.000000014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000062532 0.000003687 0.000009299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043769 -0.000022120 -0.000033650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000040894 -0.000007135 -0.000004550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000021161 0.000031627 -0.000000946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002854 -0.000007592 0.000003688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029429 0.000019414 0.000003244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012039 0.000003198 -0.000006036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006248 0.000010024 0.000027457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004887 0.000001601 0.000000664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004500 0.000006686 0.000000391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000466 0.000007207 0.000000403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002783 -0.000003448 0.000001745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005699 0.000000910 -0.000004173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002036 -0.000002559 -0.000000186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004758 -0.000000888 0.000003750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000011832 -0.000005148 0.000013938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004465 0.000004130 0.000001700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003788 0.000005505 -0.000000451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002797 0.000000720 -0.000000783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000742 0.000004541 0.000001972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001032 -0.000004037 -0.000000283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003498 -0.000004733 0.000007095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003304 0.000003034 -0.000010965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003694 -0.000004749 -0.000012633</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.05274754"
                        y3="2.17679996"
                        z3="0.32625062"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.96665837"
                        y3="-0.21530464"
                        z3="-0.25122563"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.34620276"
                        y3="-0.32332958"
                        z3="0.25812875"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.60625966"
                        y3="-1.0500229"
                        z3="-0.28326006"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04765049"
                        y3="-1.22930655"
                        z3="-0.03490512"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.06224031"
                        y3="-0.58582366"
                        z3="-0.49700328"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.25442057"
                        y3="-1.39925431"
                        z3="-0.95214124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.60160358"
                        y3="-0.87627378"
                        z3="-0.35966581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74827478"
                        y3="1.16602352"
                        z3="0.23464408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.74995247"
                        y3="-0.04813133"
                        z3="-0.15378923"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.19043656"
                        y3="-1.81441886"
                        z3="1.35757314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.59609225"
                        y3="0.59057976"
                        z3="0.05967391"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14680802"
                        y3="1.60273914"
                        z3="-0.97940672"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.99653592"
                        y3="0.96762182"
                        z3="1.30367335"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.21266376"
                        y3="-0.57270582"
                        z3="1.32853387"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.48927259"
                        y3="-1.30704313"
                        z3="-1.3526586"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.85209297"
                        y3="-1.98143431"
                        z3="0.2501448"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.05145536"
                        y3="-0.20297036"
                        z3="-1.52876825"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.39299209"
                        y3="-2.47820969"
                        z3="-1.17654517"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.05750524"
                        y3="-0.89829476"
                        z3="-1.91839691"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.90154242"
                        y3="-1.50489116"
                        z3="0.49956425"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.37523368"
                        y3="-1.02601827"
                        z3="-1.14248065"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.58972083"
                        y3="-2.8455241"
                        z3="1.30479377"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.24147224"
                        y3="-1.85134215"
                        z3="1.91803897"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.90762485"
                        y3="-1.218584"
                        z3="1.95292569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.68219705"
                        y3="1.45660824"
                        z3="-1.93834161"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.32377335"
                        y3="2.63631956"
                        z3="-0.63749721"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.06441214"
                        y3="1.50334885"
                        z3="-1.18762237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.32106233"
                        y3="0.23390685"
                        z3="2.05250311"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01788775"
                        y3="2.02065837"
                        z3="1.60700087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" 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"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221054</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O3)]</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="3.18975"
                        y3="1.26178"
                        z3="0.09366"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.05275"
                        y3="2.1768"
                        z3="0.32625"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.96666"
                        y3="-0.21531"
                        z3="-0.25123"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3462"
                        y3="-0.32333"
                        z3="0.25813"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.60626"
                        y3="-1.05002"
                        z3="-0.28326"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04765"
                        y3="-1.22931"
                        z3="-0.03491"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.06224"
                        y3="-0.58582"
                        z3="-0.4970"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.25442"
                        y3="-1.39925"
                        z3="-0.95214"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.6016"
                        y3="-0.87627"
                        z3="-0.35967"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.74828"
                        y3="1.16602"
                        z3="0.23464"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.74995"
                        y3="-0.04813"
                        z3="-0.15379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.19044"
                        y3="-1.81442"
                        z3="1.35757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.59609"
                        y3="0.59058"
                        z3="0.05967"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14681"
                        y3="1.60274"
                        z3="-0.97941"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.99654"
                        y3="0.96762"
                        z3="1.30367"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.21266"
                        y3="-0.57271"
                        z3="1.32853"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.48927"
                        y3="-1.30704"
                        z3="-1.35266"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.85209"
                        y3="-1.98143"
                        z3="0.25015"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.05146"
                        y3="-0.20297"
                        z3="-1.52877"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.39299"
                        y3="-2.47821"
                        z3="-1.17654"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.0575"
                        y3="-0.8983"
                        z3="-1.9184"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.90154"
                        y3="-1.50489"
                        z3="0.49956"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.37523"
                        y3="-1.02602"
                        z3="-1.14248"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.58972"
                        y3="-2.84552"
                        z3="1.30479"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.24147"
                        y3="-1.85134"
                        z3="1.91804"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.90763"
                        y3="-1.21858"
                        z3="1.95293"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.6822"
                        y3="1.45661"
                        z3="-1.93834"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.32377"
                        y3="2.63632"
                        z3="-0.6375"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.06441"
                        y3="1.50335"
                        z3="-1.18762"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.32106"
                        y3="0.23391"
                        z3="2.0525"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.01789"
                        y3="2.02066"
                        z3="1.6070"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" 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"/>
               </bondArray>
               <formula concise="C12H16O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2753.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=000221054-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221054</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000070 0.000023 0.060910 0.015226</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.974661e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">961.4965158630</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="3.18975"
                                 y3="1.261775"
                                 z3="0.093656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.052748"
                                 y3="2.1768"
                                 z3="0.326251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.966658"
                                 y3="-0.215305"
                                 z3="-0.251226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.346203"
                                 y3="-0.32333"
                                 z3="0.258129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.60626"
                                 y3="-1.050023"
                                 z3="-0.28326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.04765"
                                 y3="-1.229307"
                                 z3="-0.034905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.06224"
                                 y3="-0.585824"
                                 z3="-0.497003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.254421"
                                 y3="-1.399254"
                                 z3="-0.952141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.601604"
                                 y3="-0.876274"
                                 z3="-0.359666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.748275"
                                 y3="1.166024"
                                 z3="0.234644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.749952"
                                 y3="-0.048131"
                                 z3="-0.153789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.190437"
                                 y3="-1.814419"
                                 z3="1.357573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.596092"
                                 y3="0.59058"
                                 z3="0.059674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.146808"
                                 y3="1.602739"
                                 z3="-0.979407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.996536"
                                 y3="0.967622"
                                 z3="1.303673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.212664"
                                 y3="-0.572706"
                                 z3="1.328534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.489273"
                                 y3="-1.307043"
                                 z3="-1.352659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.852093"
                                 y3="-1.981434"
                                 z3="0.250145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.051455"
                                 y3="-0.20297"
                                 z3="-1.528768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.392992"
                                 y3="-2.47821"
                                 z3="-1.176545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.057505"
                                 y3="-0.898295"
                                 z3="-1.918397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.901542"
                                 y3="-1.504891"
                                 z3="0.499564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.375234"
                                 y3="-1.026018"
                                 z3="-1.142481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.589721"
                                 y3="-2.845524"
                                 z3="1.304794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.241472"
                                 y3="-1.851342"
                                 z3="1.918039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.907625"
                                 y3="-1.218584"
                                 z3="1.952926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.682197"
                                 y3="1.456608"
                                 z3="-1.938342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.323773"
                                 y3="2.63632"
                                 z3="-0.637497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.064412"
                                 y3="1.503349"
                                 z3="-1.187622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.321062"
                                 y3="0.233907"
                                 z3="2.052503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.017888"
                                 y3="2.020658"
                                 z3="1.607001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a27" 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"/>
                        </bondArray>
                        <formula concise="C12H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.336268 0.000000 2.336260 4.623239 0.000000 2.436858 2.518215 3.657705 0.000000 2.413905 3.632807 2.503849 1.552072 0.000000 4.917070 4.017919 6.103023 2.576275 3.666726 0.000000 3.680193 3.048105 4.924531 1.512511 2.594842 1.363620 0.000000 6.149290 5.035853 7.350986 3.948020 4.918901 1.525287 2.497146 0.000000 7.134371 5.608452 8.594402 5.016793 6.210765 2.598612 3.677904 1.561870 0.000000 1.451515 1.230373 3.535835 1.542851 2.432124 3.691539 2.539093 4.900070 5.757203 0.000000 1.445998 3.529259 1.231996 2.454266 1.525969 4.942297 3.742476 6.206077 7.400918 2.373134 0.000000 5.499681 4.693116 6.561648 3.141125 4.206132 1.517148 2.553056 2.576665 3.105278 4.333594 5.459985 0.000000 6.819040 4.919235 8.606207 5.030000 6.424823 3.132968 3.882938 2.604475 1.525627 5.378105 7.376848 3.640843 0.000000 6.435813 4.435150 8.346488 5.042657 6.373347 3.649525 3.914142 3.131942 2.595462 5.062260 7.139490 4.578846 1.518556 0.000000 7.293379 5.283250 9.173651 5.595050 7.084219 3.913338 4.704178 3.704830 2.514482 5.846797 7.947580 3.951816 1.360165 2.517512 0.000000 2.966330 2.930858 4.088502 1.107153 2.183534 2.720131 2.157831 4.231470 5.110709 2.122889 2.985011 2.705104 5.107580 5.391118 5.432218 0.000000 3.030069 4.125470 2.922753 2.206567 1.106056 3.775228 2.672600 4.761465 6.186306 3.030622 2.147431 4.598158 6.528960 6.353862 7.368576 3.059048 0.000000 3.264492 4.531484 2.800352 2.239883 1.101127 3.981827 3.207684 5.278344 6.575975 3.335438 2.169556 4.194799 6.944827 7.095415 7.530642 2.415609 1.776351 0.000000 3.824478 3.179149 5.078532 2.209946 2.965774 2.119676 1.100560 2.660951 3.894224 2.804098 3.948851 3.531293 4.056781 3.713660 5.077326 3.106330 2.681967 3.764444 0.000000 6.838707 5.983363 7.755089 4.547898 5.275433 2.161723 3.173494 1.110723 2.166618 5.694031 6.684839 2.882449 3.520392 4.154666 4.538347 4.786138 5.023859 5.458310 3.357990 0.000000 6.020627 4.916129 7.251538 4.080818 4.944431 2.162618 2.571248 1.106068 2.194167 4.835386 6.128881 3.510423 2.914921 2.885040 4.198002 4.619802 4.600035 5.475392 2.254551 1.777365 0.000000 7.622705 6.174939 8.992869 5.384534 6.570480 2.916557 4.189200 2.198093 1.106073 6.254950 7.816289 2.860433 2.162823 3.523399 2.601718 5.264149 6.656755 6.775019 4.629829 2.456097 3.100801 0.000000 7.999438 6.471337 9.419264 5.932143 7.034209 3.512957 4.505728 2.161801 1.110732 6.648224 8.243326 4.124897 2.160006 2.906198 3.178314 6.126664 6.873471 7.422027 4.519093 2.457500 2.447494 1.774828 0.000000 6.417173 5.758813 7.233627 4.009566 4.832390 2.168131 3.328917 2.761753 3.270481 5.327284 6.202014 1.106974 4.169252 5.237283 4.509195 3.608272 5.105602 4.646359 4.207805 2.633858 3.794665 2.791095 4.130235 0.000000 4.979273 4.520478 5.874261 2.758774 3.687466 2.202462 2.743393 3.534725 4.174828 3.987156 4.845153 1.102733 4.546425 5.363473 4.735452 2.024089 4.295427 3.516950 3.831894 3.820792 4.350232 3.940585 5.209216 1.783884 0.000000 5.965928 4.789417 7.288390 3.776402 5.040248 2.165905 3.206697 2.931267 2.887009 4.690890 6.149503 1.106265 3.115830 4.253706 3.092665 3.247034 5.501584 5.112369 4.122094 3.408200 3.887440 2.483936 3.963297 1.779908 1.782601 0.000000 7.168726 5.297807 8.969077 5.768663 6.969016 4.216402 4.502199 3.341719 2.817987 5.856307 7.790103 5.269871 2.179332 1.107949 3.293718 6.224971 6.787329 7.701075 4.106350 4.210128 2.861047 3.842131 2.697615 5.779682 6.136187 5.044574 0.000000 6.697010 4.504876 8.775660 5.600924 6.991416 4.526248 4.676220 4.186690 3.534501 5.352389 7.581414 5.323580 2.178361 1.102955 2.646753 5.894267 7.060671 7.762273 4.499788 5.226408 3.967070 4.333169 3.843605 6.068776 6.014188 4.855518 1.792313 0.000000 5.413525 3.530161 7.298394 4.130284 5.399329 3.135278 3.060106 2.918332 2.951453 4.083284 6.105959 4.271936 2.175991 1.106713 3.197915 4.623881 5.353652 6.195394 2.739489 3.995109 2.510373 3.907832 3.426315 5.034895 4.921605 4.158911 1.784095 1.781081 0.000000 7.829808 5.969306 9.579703 5.970610 7.422402 4.148915 5.136660 3.995761 2.751124 6.403929 8.371890 3.805178 2.150387 3.527754 1.097452 5.638872 7.768547 7.720776 5.668798 4.636786 4.708887 2.368762 3.434861 4.183562 4.583601 2.818568 4.222557 3.741961 4.147573 0.000000 7.403794 5.232213 9.443231 6.007263 7.541983 4.698983 5.279017 4.621128 3.526087 5.988522 8.229192 4.771217 2.148780 2.760968 1.096060 5.844806 7.885197 8.065633 5.597957 5.534278 4.979138 3.697222 4.119415 5.446747 5.417605 3.881438 3.605593 2.428705 3.448709 1.866244 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16O3</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="3.299014"
                                 y3="1.194268"
                                 z3="0.137588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.178555"
                                 y3="2.152909"
                                 z3="0.344493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.049318"
                                 y3="-0.318136"
                                 z3="-0.189798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.420415"
                                 y3="-0.352467"
                                 z3="0.267031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.672627"
                                 y3="-1.102765"
                                 z3="-0.260177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.987447"
                                 y3="-1.206298"
                                 z3="-0.065184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.142264"
                                 y3="-0.583984"
                                 z3="-0.507835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.184148"
                                 y3="-1.346086"
                                 z3="-1.000526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.528471"
                                 y3="-0.797879"
                                 z3="-0.424591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.853961"
                                 y3="1.128186"
                                 z3="0.257384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.835109"
                                 y3="-0.125866"
                                 z3="-0.108901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.162579"
                                 y3="-1.795391"
                                 z3="1.321913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.498224"
                                 y3="0.666367"
                                 z3="0.002731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.012834"
                                 y3="1.674141"
                                 z3="-1.024303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.908588"
                                 y3="1.04539"
                                 z3="1.242889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.266227"
                                 y3="-0.60445"
                                 z3="1.334045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.565725"
                                 y3="-1.351786"
                                 z3="-1.332521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.891125"
                                 y3="-2.041866"
                                 z3="0.271639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.154419"
                                 y3="-0.195712"
                                 z3="-1.537558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.342083"
                                 y3="-2.420721"
                                 z3="-1.232739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.962826"
                                 y3="-0.844448"
                                 z3="-1.961131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.853916"
                                 y3="-1.424427"
                                 z3="0.426832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.293689"
                                 y3="-0.927283"
                                 z3="-1.219212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.582616"
                                 y3="-2.817572"
                                 z3="1.257829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.222791"
                                 y3="-1.855167"
                                 z3="1.895711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.875624"
                                 y3="-1.187634"
                                 z3="1.910149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.537269"
                                 y3="1.544232"
                                 z3="-1.99159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.172982"
                                 y3="2.709458"
                                 z3="-0.679366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.929869"
                                 y3="1.553037"
                                 z3="-1.217522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.259224"
                                 y3="0.314852"
                                 z3="1.983003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.912208"
                                 y3="2.097076"
                                 z3="1.551584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a27" 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"/>
                        </bondArray>
                        <formula concise="C12H16O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.12659999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1856120 0.2750286 0.2470261</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= 7503 NPrTT= 38038 LenC2= 6818 LenP2D= 22678.</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= 182 RedAO= T EigKep= 1.64D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 178 178 178 178 178 MxSgAt= 31 MxSgA2= 31.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-691.211362534982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.972642255195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.238720279788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.446095941804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.473453686609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.486090111261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039994169457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.579879000590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.093788889329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.627038990758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047159990168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630258441939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003219451181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630471324176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000212882237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630506294449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034970273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630511154425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004859977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599483842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088329417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599533264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599801317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000268053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599928670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599958122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599961385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599961465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599961538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-691.630599961547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-691.630599962</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.882502354461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.535388595421e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.194011244151e+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=141854155.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120472 IEndB=      120472 NGot=   402653184 MDV=   263863182</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863182 LenY=   263829617</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=  16653 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652688 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=141742818.</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= 16653 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.35D-15 1.04D-09 XBig12= 2.30D+02 7.63D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.35D-15 1.04D-09 XBig12= 1.21D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.35D-15 1.04D-09 XBig12= 3.81D-01 6.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.35D-15 1.04D-09 XBig12= 1.72D-04 1.07D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.35D-15 1.04D-09 XBig12= 2.23D-08 1.06D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 7.35D-15 1.04D-09 XBig12= 1.39D-12 1.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.35D-15 1.04D-09 XBig12= 4.30D-16 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 96 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 136.36 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">171.514 -1.289 124.709 -11.918 3.014 112.863</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">279.734 -6.759 219.590 -32.703 8.828 206.726</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">PT1570.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Dec  5 03:28:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.83538 -18.79366 -18.79328 -10.05810 -10.05554 -9.95922 -9.94950 -9.93255 -9.91870 -9.91486 -9.91325 -9.90829 -9.90678 -9.88779 -9.88496 -1.04527 -1.00207 -0.96074 -0.78439 -0.75578 -0.72554 -0.67661 -0.65822 -0.63192 -0.61661 -0.58884 -0.56743 -0.52090 -0.50530 -0.47191 -0.46202 -0.44007 -0.43585 -0.42603 -0.41544 -0.40238 -0.40095 -0.39780 -0.39009 -0.38741 -0.38205 -0.36957 -0.35133 -0.34945 -0.34466 -0.34200 -0.33192 -0.32208 -0.31756 -0.29974 -0.29357 -0.29134 -0.27134 -0.24423 -0.22937 -0.21402</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="126">-0.08902 -0.06543 -0.03822 -0.01875 0.04107 0.06152 0.07308 0.07815 0.09289 0.09717 0.10171 0.10794 0.11499 0.12252 0.12657 0.13027 0.13809 0.14317 0.14817 0.15219 0.15638 0.16325 0.17365 0.17732 0.18568 0.19220 0.20052 0.20933 0.21642 0.22410 0.22654 0.23326 0.24998 0.25616 0.25928 0.26621 0.27178 0.27983 0.29304 0.30084 0.30891 0.31497 0.32809 0.33354 0.34205 0.35716 0.36071 0.36980 0.37602 0.38490 0.38607 0.40038 0.42386 0.42898 0.43454 0.45015 0.45994 0.47110 0.47475 0.49252 0.49772 0.50603 0.50821 0.52862 0.53375 0.56917 0.57665 0.58348 0.62060 0.64223 0.65866 0.67636 0.68695 0.70453 0.73681 0.75119 0.78755 0.80704 0.81538 0.83052 0.85657 0.86936 0.87516 0.89900 0.91167 0.92124 0.93696 0.96073 0.99658 1.01624 1.03037 1.05105 1.08150 1.08588 1.10120 1.10855 1.11578 1.13480 1.16054 1.18992 1.20246 1.21661 1.23157 1.26869 1.33703 1.37415 1.40680 1.43781 1.59067 1.64937 1.68636 22.31698 22.38210 22.41988 22.44298 22.54864 22.59012 22.62467 22.63236 22.64013 22.66859 22.69694 22.74414 41.46191 41.50033 41.51283</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.206538 -0.140912 -0.154211 -0.291801 -0.548624 0.470599 -0.333208 -0.559703 -0.557717 0.176416 0.204757 -0.838697 0.582305 -0.829877 -0.744919 0.273434 0.278975 0.273626 0.236982 0.212327 0.222395 0.218273 0.213849 0.228616 0.215101 0.261011 0.214625 0.232530 0.250932 0.212970 0.226483</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.206538 -0.140912 -0.154211 -0.018367 0.003977 0.470599 -0.096226 -0.124981 -0.125595 0.176416 0.204757 -0.133969 0.582305 -0.131790 -0.305465</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.57767352e+00 -1.83425062e+00 -1.95953923e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71513577e+02 -1.28890003e+00 1.24708777e+02 -1.19180949e+01 3.01351717e+00 1.12863263e+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">-5.2843 -0.0009 -0.0006 0.0002 8.6578 12.8260 22.8582 32.2316 51.7157</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">19.2675 32.1363 51.6608 53.4244 80.6785 98.8060 131.1572 145.3951 181.6183 195.3856 226.6852 250.3723 271.3177 357.4057 376.7164 392.2541 397.4516 421.8966 446.4256 491.3818 513.4687 557.7782 573.8496 588.3616 613.0944 675.8422 697.0217 754.3070 773.5189 800.7964 820.4841 852.5700 878.4858 921.3109 926.1258 941.9885 968.2578 994.0720 997.0043 1027.5071 1030.9343 1046.3443 1049.7848 1057.6511 1105.4303 1136.1384 1153.1675 1168.5395 1202.3384 1212.0449 1245.0495 1260.8425 1287.5340 1296.0249 1321.6826 1345.0440 1376.4171 1394.1917 1397.9684 1428.7538 1441.1366 1454.2250 1460.0156 1468.9619 1474.0242 1478.2873 1482.0006 1667.5999 1683.7801 1703.8647 1771.3455 2956.6439 2968.0859 2971.2947 2976.5860 3007.3430 3018.7595 3026.8783 3045.4388 3048.2718 3052.1320 3083.8902 3085.0418 3088.2859 3089.5317 3099.3486 3187.5148</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">6.5268 5.2975 3.7658 3.4220 2.9607 3.7521 12.4950 1.8794 1.3687 1.2063 2.3909 3.6552 3.2551 2.8221 5.2172 2.9743 2.3904 2.2088 2.5900 2.7873 2.9888 3.7531 2.5245 8.1299 4.1894 6.2998 1.1322 2.5937 3.9558 3.8292 5.1110 1.5945 2.5068 1.8474 1.6638 1.3629 1.5074 1.9764 2.0039 2.1999 1.6487 2.5053 1.7316 1.8259 6.9839 2.1168 1.5088 1.3366 1.2630 1.4353 1.4713 1.2992 1.7003 2.4811 1.3315 1.6543 1.3299 1.2402 1.2677 1.1738 1.0777 1.0775 1.0835 1.0519 1.0647 1.0610 1.0831 4.9786 7.2498 12.1116 12.8361 1.0629 1.0445 1.0568 1.0392 1.0813 1.0653 1.0964 1.0965 1.0966 1.0969 1.0638 1.0900 1.0959 1.0976 1.0980 1.1135</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0014 0.0032 0.0059 0.0058 0.0114 0.0216 0.1266 0.0234 0.0266 0.0271 0.0724 0.1350 0.1412 0.2124 0.4362 0.2696 0.2225 0.2316 0.3041 0.3965 0.4643 0.6880 0.4898 1.6581 0.9278 1.6954 0.3241 0.8695 1.3945 1.4468 2.0272 0.6829 1.1398 0.9239 0.8408 0.7125 0.8326 1.1507 1.1736 1.3684 1.0324 1.6160 1.1243 1.2034 5.0282 1.6099 1.1822 1.0753 1.0757 1.2423 1.3438 1.2168 1.6607 2.4554 1.3704 1.7634 1.4845 1.4203 1.4597 1.4117 1.3187 1.3426 1.3607 1.3374 1.3630 1.3661 1.4015 8.1572 12.1101 20.7168 23.7295 5.4743 5.4215 5.4973 5.4250 5.7618 5.7200 5.9183 5.9917 6.0033 6.0203 5.9607 6.1123 6.1582 6.1725 6.2142 6.6656</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.4675 0.2990 1.1723 4.9489 0.4058 1.6164 1.5613 1.0107 0.8298 1.9048 0.2563 3.9277 4.2985 0.3433 7.4070 1.8669 2.1891 2.1989 6.5326 9.2901 2.4473 25.4056 2.0663 7.8169 22.8497 43.8134 1.0420 1.0971 3.2170 75.4402 244.5187 5.6126 61.5057 1.1828 5.4020 78.4084 0.8685 59.4884 59.8637 22.6882 7.6081 36.9031 4.4008 15.9675 141.0749 17.6584 24.6583 4.2804 1.1371 1.5597 14.1982 0.2262 1.0692 3.2156 1.1007 2.6379 2.8367 12.4197 37.0038 0.9584 18.9424 7.3047 13.3792 21.9816 27.0109 2.2234 2.7042 22.3965 69.0400 465.6642 110.3947 10.4802 28.3954 65.2981 21.7762 7.2346 4.1665 0.2898 24.5028 51.5530 12.4320 8.6609 8.5613 44.4191 21.6496 4.6777 23.6089</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8091">-0.08 0.01 0.05 -0.12 -0.14 0.31 0.00 0.16 -0.22 0.03 -0.12 0.02 0.05 0.00 -0.10 -0.01 -0.05 0.06 0.02 -0.12 0.03 -0.01 -0.05 0.06 0.01 0.04 0.02 -0.06 -0.09 0.14 -0.01 0.07 -0.10 -0.04 0.04 0.09 0.06 0.07 -0.09 0.10 -0.03 -0.16 0.07 0.17 -0.12 0.07 -0.23 0.00 0.01 0.06 -0.11 0.14 -0.01 -0.17 0.04 -0.17 0.01 -0.05 -0.06 0.12 0.02 -0.12 0.03 -0.01 0.11 0.06 0.01 0.01 0.03 -0.12 0.07 0.15 -0.04 0.01 0.09 0.01 0.13 0.06 0.09 -0.07 -0.15 0.15 0.00 -0.23 0.10 -0.08 -0.15 0.05 0.24 -0.06 0.12 0.19 -0.19 -0.10 0.03 0.03 -0.14 -0.03 -0.15 -0.03 0.07 0.18 -0.05 -0.02 -0.06 -0.01 0.02 -0.03 -0.02 -0.10 -0.05 -0.04 -0.06 -0.06 -0.06 -0.05 -0.01 0.01 0.06 0.05 -0.10 -0.01 -0.07 -0.05 0.05 0.07 0.03 -0.15 -0.07 0.16 0.06 0.05 0.12 0.02 -0.01 0.32 0.09 0.09 -0.05 -0.02 -0.06 0.04 0.07 -0.05 -0.02 0.00 -0.06 -0.07 -0.03 -0.05 -0.14 -0.04 0.02 -0.07 -0.07 -0.02 0.00 0.09 0.07 -0.04 0.12 0.09 -0.01 -0.13 -0.09 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                             units="nonsi:hartree">-691.378171</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-691.362080</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-691.361136</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-691.423733</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">59.415</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.747</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.903</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.656</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">57.188</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.708</scalar>
                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.753</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.686</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.874</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.478</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.929</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.732</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.312</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.846</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.176</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.728</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.560</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.520</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.052</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.760</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.487</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.992</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.476</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.972</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.784</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.423</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.886</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.806</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.369</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.807</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.269</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.680</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.913</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.123</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.528</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.930</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.088</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.497</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.946</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.057</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.470</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.004</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.428</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.704435e-95</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-95.152159</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-219.095944</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.905309e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.956797</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">48.254809</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.250880e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.399465</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">14.735314</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.118003e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.071894</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.586224</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.305800e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.485437</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.933271</scalar>
                     </list>
                  </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">-4.0100 -4.6622 -0.4981</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1697</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5870 1.5842 -2.6883</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0733 3.7027 13.3706 -4.5870 1.5842 -2.6883</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-117.4438 -13.0282 -0.9589 -10.8468 -22.1143 0.2028 8.5646 0.7876 1.0174 -1.9811</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5531.9502 -939.4548 -415.9168 47.4112 44.7961 -31.7651 -3.4236 -0.1647 1.8416 -900.6824 -764.2085 -224.0358 -8.9179 -6.6425 2.2647</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="56">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-691.6306</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.576E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.339E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2524288</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2685202</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5413256 -1.8680003 -0.1637597</array>
                  <array dataType="xsd:double"
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                        id="a26"
                        x3="-1.907625"
                        y3="-1.218584"
                        z3="1.952926"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.682197"
                        y3="1.456608"
                        z3="-1.938342"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.323773"
                        y3="2.63632"
                        z3="-0.637497"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.064412"
                        y3="1.503349"
                        z3="-1.187622"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.321062"
                        y3="0.233907"
                        z3="2.052503"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.017888"
                        y3="2.020658"
                        z3="1.607001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a27" 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"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.12659999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O3/c1-8(2)4-5-9(3)6-10-7-11(13)15-12(10)14/h6,10H,1,4-5,7H2,2-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,12,9,8,7,5,13,6,4,11,10,3,2,1/CRV:1.3,6.3,8.3,9.3,11.3,12.3,13.1,14.1/rA:31OO1O1CCC3C3CCC3C3CC3CC3HHHHHHHHHHHHHHHH/rB:;;;s4;;s4s6;s6;s8;s1s2s4;s1s3s5;s6;s9;s13;s13;s4;s5;s5;s7;s8;s8;s9;s9;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
