<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.0370"
                        y3="-0.7559"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.1986"
                        y3="0.5571"
                        z3="0.0000"/>
                  <atom elementType="C" id="a3" x3="1.1916" y3="0.7661" z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6743"
                        y3="-0.7501"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3507"
                        y3="1.3870"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0393"
                        y3="-0.3502"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1430"
                        y3="-1.8791"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8018"
                        y3="2.1306"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5219"
                        y3="-1.6481"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.4368"
                        y3="0.5426"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.3902"
                        y3="2.4670"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.1188"
                        y3="-0.2147"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.2657"
                        y3="-2.8826"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.0447"
                        y3="2.9203"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.4242"
                        y3="2.2659"
                        z3="0.8905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.4242"
                        y3="2.2655"
                        z3="-0.8910"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.2037"
                        y3="-2.4949"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.5053"
                        y3="0.7014"
                        z3="0.0003"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 9 H 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/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-9661.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=000033104.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">4 10 3 4 5 6 8 7 10 11 9 12 9 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.3627 1.3587 1.4058 1.3911 1.4199 1.4017 1.4947 1.3938 1.3757 1.0807 1.3972 1.088 1.3981 1.0835 1.094 1.095 1.095 1.0872 1.0802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 3 3 4 2 2 6 1 1 2 2 2 10 3 3 9 4 4 9 3 3 3 14 14 15 6 6 7 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">10 4 5 5 6 8 8 2 7 7 10 11 11 9 12 12 9 13 13 14 15 16 15 16 16 7 17 17 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">106.8694 118.5465 135.6837 105.7698 118.6627 122.6437 118.6935 110.2407 125.6575 124.1018 106.3697 127.8612 125.7691 121.0531 120.058 118.8888 116.3912 121.9388 121.67 112.1133 110.1619 110.1608 107.7171 107.7145 108.8698 121.2446 119.4264 119.3291 110.7504 115.5667 133.6829</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">10 10 4 4 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 6 6 6 1 1 2 2 2 2 11 11 3 3 12 12 4 4 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">4 4 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="42">2 7 5 18 6 8 6 8 1 7 1 7 10 11 10 11 9 12 9 12 14 15 16 14 15 16 9 13 9 13 1 18 1 18 7 17 7 17 6 17 6 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="42">0.01 -179.9984 0.0001 -179.997 -0.0142 179.9813 179.9899 -0.0147 179.9871 -0.0046 -0.0158 179.9925 -179.9884 -0.0014 0.0153 -179.9977 0.0334 -179.9929 -179.9623 0.0115 0.0056 119.9471 -119.932 -179.9989 -60.0575 60.0635 -179.986 0.0111 0.0044 -179.9985 -0.0098 179.9866 -179.9972 -0.0007 -0.0343 179.9849 179.9916 0.0108 0.0149 179.9957 -179.9822 -0.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">102</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2926 NPrTT= 15112 LenC2= 2846 LenP2D= 10564.</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= 116 RedAO= T EigKep= 5.09D-04 NBF= 116</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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 4 out of a maximum of 102</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="48">0.00836 0.01543 0.01982 0.02052 0.02075 0.02094 0.02119 0.02120 0.02136 0.02146 0.02172 0.02253 0.02371 0.07139 0.07242 0.13847 0.16000 0.16000 0.16000 0.16000 0.16024 0.16038 0.16392 0.22057 0.22418 0.23255 0.24874 0.24980 0.25695 0.31749 0.33940 0.34239 0.34408 0.34496 0.35123 0.35159 0.35590 0.35934 0.35978 0.40378 0.42028 0.42179 0.44560 0.45591 0.45800 0.47191 0.50515 0.51928</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.37110516D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00075962 0.00000052</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000046 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="92">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="92">2.67133 2.67713 2.68967 2.69868 2.75660 2.67569 2.86927 2.64729 2.60373 2.05633 2.68804 2.07318 2.67097 2.06584 2.08368 2.09042 2.09042 2.07008 2.05406 1.84272 2.08524 2.34847 1.84947 2.03682 2.12851 2.11786 1.91795 2.19597 2.16927 1.86677 2.22508 2.19134 2.13699 2.07364 2.07256 2.01891 2.12804 2.13624 1.95221 1.94021 1.94021 1.87936 1.87936 1.86885 2.11915 2.08175 2.08229 1.94787 2.00887 2.32645 0.00003 -3.14157 -0.00006 3.14156 0.00000 -3.14158 3.14158 0.00000 3.14159 0.00000 0.00001 -3.14158 3.14156 0.00002 -0.00004 -3.14159 0.00000 3.14159 3.14158 -0.00001 0.00017 2.10169 -2.10136 -3.14141 -1.03989 1.04024 3.14159 -0.00001 -0.00002 3.14158 0.00007 -3.14157 -3.14157 -0.00002 -0.00001 -3.14158 3.14158 0.00001 0.00002 3.14159 -3.14157 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="92">-0.00022 0.00020 0.00010 -0.00038 -0.00042 -0.00009 0.00001 0.00001 0.00029 0.00000 0.00004 -0.00008 0.00002 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 -0.00010 -0.00031 0.00003 -0.00015 0.00012 0.00003 0.00022 -0.00025 0.00029 -0.00035 0.00006 -0.00015 -0.00001 0.00017 -0.00010 0.00000 0.00009 -0.00006 0.00006 0.00000 0.00011 0.00000 0.00000 -0.00007 -0.00007 0.00002 0.00004 0.00004 -0.00009 0.00005 -0.00031 0.00026 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 0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="92">0.00018 0.00021 -0.00002 -0.00009 0.00003 0.00001 -0.00004 -0.00003 -0.00011 0.00000 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00006 0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 -0.00009 0.00012 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 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="92">-0.00019 0.00077 0.00022 -0.00100 -0.00095 -0.00016 0.00003 -0.00001 0.00056 0.00001 0.00011 -0.00022 0.00010 -0.00022 -0.00020 -0.00021 -0.00021 -0.00014 -0.00028 -0.00127 0.00010 -0.00042 0.00032 0.00002 0.00085 -0.00087 0.00094 -0.00122 0.00028 -0.00053 -0.00032 0.00086 -0.00033 -0.00012 0.00045 -0.00035 0.00035 0.00000 0.00061 0.00005 0.00005 -0.00047 -0.00048 0.00019 0.00027 0.00026 -0.00054 0.00053 -0.00215 0.00162 -0.00006 -0.00005 0.00013 0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00006 -0.00002 0.00010 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00013 0.00018 0.00000 -0.00015 0.00015 0.00001 0.00000 0.00002 0.00001 -0.00014 -0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="92">-0.00002 0.00097 0.00019 -0.00109 -0.00092 -0.00015 -0.00001 -0.00004 0.00045 0.00001 0.00006 -0.00022 0.00010 -0.00023 -0.00022 -0.00021 -0.00021 -0.00015 -0.00028 -0.00133 0.00010 -0.00044 0.00035 0.00001 0.00080 -0.00081 0.00094 -0.00125 0.00031 -0.00046 -0.00038 0.00084 -0.00032 -0.00011 0.00043 -0.00036 0.00037 0.00000 0.00060 0.00006 0.00006 -0.00046 -0.00046 0.00014 0.00026 0.00025 -0.00051 0.00051 -0.00224 0.00173 -0.00006 -0.00005 0.00012 0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00006 -0.00002 0.00009 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00011 0.00016 0.00000 -0.00013 0.00013 0.00001 0.00000 0.00002 0.00001 -0.00014 -0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="92">2.67132 2.67811 2.68986 2.69758 2.75568 2.67554 2.86926 2.64726 2.60418 2.05634 2.68809 2.07295 2.67107 2.06561 2.08346 2.09021 2.09021 2.06994 2.05378 1.84139 2.08534 2.34803 1.84982 2.03683 2.12930 2.11705 1.91889 2.19471 2.16958 1.86630 2.22470 2.19218 2.13667 2.07352 2.07299 2.01854 2.12841 2.13623 1.95281 1.94027 1.94027 1.87891 1.87890 1.86899 2.11941 2.08200 2.08177 1.94837 2.00663 2.32818 -0.00003 3.14157 0.00006 -3.14158 0.00000 3.14158 -3.14157 0.00001 -3.14159 0.00000 -0.00001 3.14158 -3.14156 0.00000 0.00005 -3.14157 0.00000 3.14159 -3.14158 0.00001 0.00019 2.10159 -2.10120 -3.14141 -1.04002 1.04038 3.14159 0.00000 0.00000 3.14159 -0.00007 3.14158 3.14155 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000</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">0.000424 0.000118 0.004497 0.000760</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">-2.308516e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">4 10 3 4 5 6 8 7 10 11 9 12 9 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.4136 1.4167 1.4233 1.4281 1.4587 1.4159 1.5184 1.4009 1.3778 1.0882 1.4224 1.0971 1.4134 1.0932 1.1026 1.1062 1.1062 1.0954 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0004|-DE/DX =   -0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">4 3 3 4 2 2 6 1 1 2 2 2 10 3 3 9 4 4 9 3 3 3 14 14 15 6 6 7 1 1 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="31">10 4 5 5 6 8 8 2 7 7 10 11 11 9 12 12 9 13 13 14 15 16 15 16 16 7 17 17 5 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="31">105.5801 119.4754 134.5576 105.967 116.701 121.9545 121.3445 109.8904 125.8197 124.2898 106.9579 127.4876 125.5545 122.4405 118.8106 118.749 115.6748 121.9278 122.3973 111.8536 111.1657 111.166 107.6796 107.6795 107.0771 121.4186 119.2753 119.3062 111.6045 115.0998 133.2957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">10 10 4 4 4 4 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 6 6 6 1 1 2 2 2 2 11 11 3 3 12 12 4 4 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">4 4 10 10 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="41">2 7 5 18 6 8 6 8 1 7 1 7 10 11 10 11 9 12 9 12 14 15 16 14 15 16 9 13 9 13 1 18 1 18 7 17 7 17 6 17 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="41">0.0019 180.0015 -0.0036 -180.0018 0.0003 180.0009 -180.0005 0.0001 -180.0002 0.0002 0.0003 180.0008 -180.0018 0.001 -0.0025 -179.9997 -0.0001 179.9998 -180.0007 -0.0008 0.0097 120.4181 -120.399 -179.9897 -59.5813 59.6016 179.9997 -0.0004 -0.0009 179.9991 0.0039 180.0015 180.0011 -0.0012 -0.0006 180.0006 -180.0005 0.0007 0.0011 -180.0002 -179.9989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.0370"
                                 y3="-0.7559"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.1986"
                                 y3="0.5571"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="1.1916" y3="0.7661" z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.6743"
                                 y3="-0.7501"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3507"
                                 y3="1.3870"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.0393"
                                 y3="-0.3502"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.1430"
                                 y3="-1.8791"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8018"
                                 y3="2.1306"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5219"
                                 y3="-1.6481"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.4368"
                                 y3="0.5426"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.3902"
                                 y3="2.4670"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.1188"
                                 y3="-0.2147"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.2657"
                                 y3="-2.8826"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.0447"
                                 y3="2.9203"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.4242"
                                 y3="2.2659"
                                 z3="0.8905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.4242"
                                 y3="2.2655"
                                 z3="-0.8910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.2037"
                                 y3="-2.4949"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.5053"
                                 y3="0.7014"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
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                  </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"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   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">3   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">4   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">5   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">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="116">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="116">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="116">1.13225 0.85937 0.95274 0.86291 1.08660 1.15292 1.23498 0.20920 0.25653 0.44572 1.17422 0.81386 0.75483 0.39925 0.94063 0.91136 0.82336 -0.06338 -0.05735 0.23357 1.17435 0.81392 0.75624 0.37251 0.91323 0.91787 0.76769 -0.16500 -0.09843 0.20757 1.17430 0.81381 0.77406 0.27039 0.75618 0.98709 0.85602 0.01967 -0.03783 0.19868 1.17426 0.81411 0.74581 0.51824 0.89215 0.95396 0.82079 0.01786 0.19549 0.26296 1.17433 0.81405 0.74958 0.53702 0.93736 0.91768 0.78549 0.19569 0.01305 0.25159 1.17430 0.81415 0.74814 0.53323 0.92201 0.93717 0.79286 0.05009 0.16031 0.24592 1.17414 0.81428 0.72465 0.71162 0.93102 0.89356 0.93181 0.23111 0.16788 0.22377 1.17437 0.81415 0.75539 0.49937 0.92253 0.93822 0.76388 0.01964 0.06532 0.24975 1.17440 0.81408 0.77449 0.45465 0.98370 0.74569 0.84127 0.13422 0.03785 0.23393 0.51459 0.22419 0.51975 0.24512 0.51646 0.22874 0.51644 0.25679 0.51203 0.25140 0.51201 0.25141 0.51995 0.24891 0.51469 0.22120</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5522 1.2067 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.3270</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.5659 -52.3150 -62.0372</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6616 -0.0005 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7401 2.9910 -6.7311 -2.6616 -0.0005 0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-14.1914 -13.4279 0.0007 0.0532 5.7247 0.0057 -3.1154 -1.6473 -0.0017 -0.0012</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-847.7514 -633.9507 -73.4234 -40.7471 -0.0057 -24.3885 0.0073 -0.0043 0.0016 -268.1936 -182.5924 -137.2304 0.0045 0.0011 7.4444</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.088194"
                                 y3="-0.792106"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.182854"
                                 y3="0.542443"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.221615"
                                 y3="0.773287"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.674598"
                                 y3="-0.7983"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.361364"
                                 y3="1.402097"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.054564"
                                 y3="-0.371704"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.140268"
                                 y3="-1.937808"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.805615"
                                 y3="2.174834"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.532664"
                                 y3="-1.69495"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.46271"
                                 y3="0.574172"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.387553"
                                 y3="2.489946"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.142932"
                                 y3="-0.233743"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.278142"
                                 y3="-2.947764"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.01881"
                                 y3="2.947329"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.441362"
                                 y3="2.342651"
                                 z3="0.889491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.441076"
                                 y3="2.342734"
                                 z3="-0.889851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.225015"
                                 y3="-2.543855"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.533906"
                                 y3="0.758636"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.326229 0.000000 3.661323 1.423313 0.000000 1.413609 1.428077 2.462825 0.000000 2.311451 1.458729 2.658417 2.305080 0.000000 4.164034 2.416962 1.415912 2.762301 3.849017 0.000000 2.505729 2.501211 2.918792 1.400887 3.661948 2.473300 0.000000 4.895352 2.572685 1.518352 3.871819 3.259889 2.558678 4.437027 0.000000 3.731721 2.819385 2.487759 2.382433 4.238762 1.422448 1.413417 3.879399 0.000000 1.416679 2.280077 3.689702 2.254113 1.377832 4.615241 3.617394 4.558587 4.594773 0.000000 3.356004 2.289993 3.123248 3.364650 1.088165 4.476294 4.683935 3.208678 5.103041 2.196851 0.000000 5.260841 3.415160 2.169232 3.859049 4.792145 1.097077 3.452511 2.754934 2.174417 5.663563 5.286187 0.000000 2.814810 3.491508 4.011919 2.185721 4.482707 3.475284 1.093196 5.530195 2.201945 4.144440 5.549729 4.366882 0.000000 4.861774 2.688396 2.183482 4.110641 2.837776 3.476891 4.963508 1.102638 4.670632 4.213414 2.449445 3.825064 6.036076 0.000000 5.579849 3.304317 2.177607 4.512864 4.017044 2.882458 4.940492 1.106201 4.233096 5.288548 3.933653 2.814473 6.014582 1.783352 0.000000 5.579730 3.304213 2.177612 4.512802 4.016852 2.882597 4.940516 1.106203 4.233200 5.288351 3.933414 2.814713 6.014611 1.783353 1.779342 0.000000 4.655362 3.914470 3.465580 3.384482 5.332228 2.178828 2.171052 4.737291 1.095440 5.629997 6.195951 2.485798 2.535535 5.622103 4.971503 4.971657 0.000000 2.120114 3.358019 4.755543 3.255717 2.265829 5.701637 4.557451 5.524138 5.629406 1.086962 2.757584 6.750183 4.933295 5.051495 6.245341 6.245113 6.638646 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1353221 1.4370260 0.8636464</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= 115 115 115 116 116 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 2926 NPrTT= 15112 LenC2= 2843 LenP2D= 10506.</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= 116 RedAO= T EigKep= 5.59D-04 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 116 MxSgAt= 18 MxSgA2= 18.</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">-422.232786564802</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.269716157627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036929592824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.354516022065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084799864439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.109298472884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.245217549181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.377763615307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.268465142423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401520081249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023756465942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401871783661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000351702412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401877597430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005813769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401880218389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002620959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958683875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078465486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958655763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958780878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000125115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958814494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958819841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958819977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958820014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.401958820015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-422.401958820</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.210174147590e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.958670299014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.276127372989e+02</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=24062760.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60346 IEndB=       60346 NGot=   939524096 MDV=   916435460</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435460 LenY=   916421563</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=   6786 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.17252855e-01 4.74739235e-01 -7.68231039e-06</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024506267 -0.039542868 -0.000006486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020355112 0.007227930 -0.000027203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010704081 0.006717007 0.000010324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020363440 -0.029138683 0.000022637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016181518 0.022143950 0.000018226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001860712 0.005723564 -0.000041402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004034103 -0.006371805 -0.000008395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002933603 0.007025361 -0.000006920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001126750 -0.015367191 0.000037483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014832997 0.031390866 -0.000005269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000538323 0.004827792 -0.000000222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005217185 0.002703321 0.000000670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003424411 -0.005937644 -0.000004945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003439940 0.005036795 0.000001223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005625681 0.002983622 0.003894277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005612585 0.002975760 -0.003879038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003079082 -0.004961093 -0.000001835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004053466 0.002563315 -0.000003126</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039542868</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011147830</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">-422.410940920511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410960030817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019110306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410964654602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004623786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410985793565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021138963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410987689366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001895801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410987738307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410987747277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410987747836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410987747889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410987747899</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">-422.410987748</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.202983631136e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.941129035199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.193275079770e+02</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=24061620.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60346 IEndB=       60346 NGot=   939524096 MDV=   916435460</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435460 LenY=   916421563</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=   6786 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="116">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="116">O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="116">-18.822860 -9.958861 -9.958030 -9.920894 -9.915671 -9.911375 -9.909280 -9.908027 -9.901198 -9.895594 -1.010159 -0.781819 -0.727469 -0.696886 -0.668323 -0.621350 -0.565379 -0.539614 -0.517194 -0.463665 -0.440025 -0.430098 -0.395951 -0.390374 -0.378045 -0.370799 -0.362735 -0.350159 -0.329049 -0.314003 -0.300404 -0.296995 -0.259722 -0.212834 -0.196074 -0.052462 -0.026721 0.009703 0.072054 0.090709 0.094648 0.107198 0.119428 0.126798 0.142282 0.147533 0.150220 0.158765 0.183836 0.189528 0.211803 0.226363 0.232727 0.241091 0.244376 0.274799 0.276405 0.289163 0.300509 0.319480 0.335718 0.347825 0.352036 0.356862 0.364832 0.372505 0.381201 0.384364 0.387764 0.418003 0.422465 0.430433 0.431407 0.449133 0.458046 0.497123 0.522835 0.540319 0.575419 0.602615 0.619274 0.661265 0.696338 0.720671 0.721905 0.748225 0.771027 0.852509 0.859523 0.910785 0.919769 0.951459 0.969793 1.019738 1.042141 1.065858 1.085189 1.123381 1.139437 1.160833 1.178678 1.237538 1.279281 1.339625 1.435062 1.755348 22.277888 22.463772 22.545648 22.573950 22.620524 22.638954 22.677860 22.712767 22.788076 41.523937</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="116">29.115974 15.956430 15.953778 15.956064 15.953030 15.954439 15.955017 15.956601 15.955279 15.956004 2.486312 1.574715 1.671989 1.638062 1.728073 1.515196 1.589911 1.547058 1.511731 1.258230 1.657416 1.210661 1.332490 1.335059 1.343870 1.058106 1.450716 1.318338 1.753599 1.473640 1.213989 1.776036 1.302513 1.315797 1.373059 1.529940 1.613579 1.537025 2.010788 1.190336 1.389401 1.723204 1.197731 1.226511 1.164801 1.206009 1.261348 1.548294 1.296919 1.065761 1.309156 1.331729 1.213176 1.227789 1.390889 1.364032 1.263678 1.197646 1.310290 1.875718 1.759904 2.018346 2.298259 1.412055 1.655992 1.362778 1.431835 1.586740 2.245872 2.555837 2.365094 1.527668 1.563442 2.156639 1.504150 2.055362 2.256479 1.541622 2.217792 2.127726 3.036258 3.053154 2.394534 2.600687 2.417225 2.684631 2.233765 2.638573 2.726250 2.921173 2.938488 2.908587 3.029708 2.852323 2.862790 2.533942 2.612808 2.898541 2.644160 2.829548 2.911678 2.672635 2.572923 2.827786 2.865611 5.404982 57.410160 57.397693 57.410183 57.409212 57.399762 57.398468 57.393328 57.391021 57.382592 105.842872</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.202983631136D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT303.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 22:27:28 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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.193223 0.069639 0.340050 0.187637 -0.395638 -0.375855 -0.378175 -0.803844 -0.202625 -0.194279 0.261214 0.235134 0.254800 0.226770 0.236575 0.236576 0.231140 0.264105</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="30">-9.91138 -9.90928 -9.90803 -9.90120 -9.89559 -1.01016 -0.78182 -0.72747 -0.69689 -0.66832 -0.62135 -0.56538 -0.53961 -0.51719 -0.46367 -0.44002 -0.43010 -0.39595 -0.39037 -0.37805 -0.37080 -0.36273 -0.35016 -0.32905 -0.31400 -0.30040 -0.29700 -0.25972 -0.21283 -0.19607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.05246 -0.02672 0.00970 0.07205 0.09071 0.09465 0.10720 0.11943 0.12680 0.14228 0.14753 0.15022 0.15877 0.18384 0.18953 0.21180 0.22636 0.23273 0.24109 0.24438 0.27480 0.27640 0.28916 0.30051 0.31948 0.33572 0.34782 0.35204 0.35686 0.36483 0.37251 0.38120 0.38436 0.38776 0.41800 0.42246 0.43043 0.43141 0.44913 0.45805 0.49712 0.52283 0.54032 0.57542 0.60261 0.61927 0.66127 0.69634 0.72067 0.72190 0.74823 0.77103 0.85251 0.85952 0.91078 0.91977 0.95146 0.96979 1.01974 1.04214 1.06586 1.08519 1.12338 1.13944 1.16083 1.17868 1.23754 1.27928 1.33963 1.43506 1.75535 22.27789 22.46377 22.54565 22.57395 22.62052 22.63895 22.67786 22.71277 22.78808 41.52394</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="116">O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="116">-18.82286 -9.95886 -9.95803 -9.92089 -9.91567 -9.91138 -9.90928 -9.90803 -9.90120 -9.89559 -1.01016 -0.78182 -0.72747 -0.69689 -0.66832 -0.62135 -0.56538 -0.53961 -0.51719 -0.46367 -0.44002 -0.43010 -0.39595 -0.39037 -0.37805 -0.37080 -0.36273 -0.35016 -0.32905 -0.31400 -0.30040 -0.29700 -0.25972 -0.21283 -0.19607 -0.05246 -0.02672 0.00970 0.07205 0.09071 0.09465 0.10720 0.11943 0.12680 0.14228 0.14753 0.15022 0.15877 0.18384 0.18953 0.21180 0.22636 0.23273 0.24109 0.24438 0.27480 0.27640 0.28916 0.30051 0.31948 0.33572 0.34782 0.35204 0.35686 0.36483 0.37251 0.38120 0.38436 0.38776 0.41800 0.42246 0.43043 0.43141 0.44913 0.45805 0.49712 0.52283 0.54032 0.57542 0.60261 0.61927 0.66127 0.69634 0.72067 0.72190 0.74823 0.77103 0.85251 0.85952 0.91078 0.91977 0.95146 0.96979 1.01974 1.04214 1.06586 1.08519 1.12338 1.13944 1.16083 1.17868 1.23754 1.27928 1.33963 1.43506 1.75535 22.27789 22.46377 22.54565 22.57395 22.62052 22.63895 22.67786 22.71277 22.78808 41.52394</array>
                        <matrix cols="116"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="116">0.58055 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12071 0.02933 0.02979 -0.03150 0.00135 0.00778 0.00017 -0.01423 -0.03272 0.01265 0.01684 0.00855 0.00000 0.00947 0.00456 0.00000 0.00641 -0.01400 0.03097 -0.00461 0.00000 0.02210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.06231 0.02583 -0.00108 0.00000 0.00667 0.00316 -0.00222 -0.00237 -0.00951 0.01417 0.00756 0.00000 -0.00029 0.01458 -0.00775 0.00431 0.00000 0.00223 0.00000 -0.00498 0.00000 0.02042 0.00351 -0.00756 0.00678 0.00000 0.00583 0.00000 0.00000 -0.00043 -0.00755 0.00140 -0.01089 0.00000 -0.00048 -0.00559 0.00000 0.01998 0.00885 0.00000 -0.01938 0.00875 0.00050 0.01555 -0.00079 -0.00647 0.01051 0.00000 -0.00382 -0.00895 0.01274 -0.00143 0.00547 0.00506 -0.00380 0.00068 0.00804 0.00000 -0.00283 0.00780 -0.00184 0.00516 0.01163 0.00398 0.00659 -0.01546 0.00085 0.15043 0.00083 0.00179 0.00091 -0.00182 0.00149 0.00239 0.00032 -0.00077 -0.00187 -1.73076 0.45925 -0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.16025 0.03933 0.03987 -0.04225 0.00187 0.01046 0.00014 -0.01924 -0.04408 0.01690 0.02272 0.01145 0.00000 0.01276 0.00613 0.00000 0.00858 -0.01881 0.04171 -0.00620 0.00000 0.02974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.08384 0.03491 -0.00160 0.00000 0.00876 0.00446 -0.00356 -0.00371 -0.01286 0.01905 0.00998 0.00000 0.00001 0.01939 -0.01001 0.00598 0.00000 0.00291 0.00000 -0.00717 0.00000 0.02871 0.00606 -0.01105 0.00979 0.00000 0.00817 0.00000 0.00000 -0.00300 -0.01074 0.00356 -0.01652 0.00001 -0.00265 -0.00734 0.00000 0.02619 0.01239 0.00000 -0.02612 0.01155 0.00197 0.02087 -0.00146 -0.00976 0.01493 0.00000 -0.00595 -0.01391 0.01786 -0.00222 0.00744 0.00819 -0.00582 0.00076 0.01233 0.00000 -0.00533 0.01245 -0.00296 0.00904 0.01771 0.00646 0.01056 -0.02547 0.00077 0.25375 0.00001 -0.00020 -0.00022 0.00049 -0.00023 -0.00038 -0.00012 0.00024 0.00036 1.89023 0.00909 0.00074 0.00041 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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">5   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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="116">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="116">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  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  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="116">1.13240 0.85926 0.95769 0.89473 1.06138 1.11547 1.23938 0.24040 0.27782 0.45983 1.17432 0.81393 0.75220 0.45121 0.92465 0.89054 0.81195 -0.07716 -0.06849 0.24191 1.17440 0.81396 0.75489 0.40725 0.90273 0.90765 0.76365 -0.16219 -0.10603 0.20969 1.17441 0.81386 0.77158 0.32990 0.73723 0.96980 0.84248 0.01755 -0.04758 0.20687 1.17431 0.81413 0.74687 0.52391 0.88422 0.94514 0.81140 0.01493 0.18831 0.26580 1.17437 0.81409 0.74887 0.55612 0.93105 0.90577 0.77956 0.19313 0.01258 0.25642 1.17433 0.81417 0.74836 0.54782 0.91393 0.93270 0.78845 0.04936 0.14678 0.24850 1.17419 0.81431 0.72264 0.72594 0.92652 0.88025 0.92634 0.23552 0.16830 0.22708 1.17442 0.81418 0.75503 0.51463 0.91328 0.92718 0.76064 0.02446 0.06826 0.25381 1.17449 0.81410 0.77469 0.47261 0.97608 0.72422 0.83222 0.13008 0.03401 0.24076 0.51094 0.23342 0.51574 0.25720 0.51151 0.23667 0.51279 0.25984 0.50748 0.25684 0.50748 0.25683 0.51569 0.25756 0.51092 0.22798</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.238355 0.084946 0.334012 0.183901 -0.369033 -0.371970 -0.364391 -0.801077 -0.205894 -0.173254 0.255642 0.227062 0.251814 0.227368 0.235684 0.235689 0.226749 0.261107</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.91420207e-01 5.48754376e-01 -4.12260477e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7407 1.3948 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5793</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.7974 -51.4943 -62.6637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0293 0.0002 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.5211 3.8241 -7.3452 -3.0293 0.0002 -0.0005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.9797 -11.4839 0.0030 0.8874 8.6236 0.0000 -2.9496 -0.9357 0.0015 -0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-866.1059 -656.8894 -74.7423 -45.1214 0.0065 -23.8444 0.0073 -0.0006 0.0107 -273.3440 -187.7721 -143.5140 0.0025 0.0007 7.4712</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">-422.4109877</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.695E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.128E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.6178168,2.8431517,-5.4609686,-2.2521991,0.0001797,-0.0003694</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H8O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2914202 0.5487544 -0.0000412</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.08819363"
                        y3="-0.7921056"
                        z3="0.00002818">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000025901 -0.000616616 -0.000004920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000596629 -0.000393983 0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000102772 0.000034447 0.000001417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025543 0.000856587 0.000001137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000549357 0.000080430 -0.000005734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000225638 0.000135187 -0.000001016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000222465 -0.000266992 -0.000000451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000179100 -0.000089116 -0.000000300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009805 0.000065981 0.000001514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000073594 0.000340528 0.000006268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000088806 0.000001315 -0.000000346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000085116 0.000032421 0.000000227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000053970 0.000063370 -0.000000329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000107997 0.000016405 -0.000000140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000079507 0.000014696 -0.000037583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000080031 0.000014557 0.000037525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000081615 -0.000003018 -0.000000395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000055611 -0.000286198 0.000000686</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.18285394"
                        y3="0.54244334"
                        z3="-0.00003497"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.22161487"
                        y3="0.77328672"
                        z3="-0.00005056"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.67459804"
                        y3="-0.79829996"
                        z3="0.00001553"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36136413"
                        y3="1.40209691"
                        z3="-0.00004627"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0545638"
                        y3="-0.37170421"
                        z3="-0.00001994"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.14026788"
                        y3="-1.9378083"
                        z3="0.00005654"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8056146"
                        y3="2.17483443"
                        z3="-0.00008426"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5326643"
                        y3="-1.69494999"
                        z3="0.00002579"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46271028"
                        y3="0.57417244"
                        z3="-0.00006125"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.38755278"
                        y3="2.48994631"
                        z3="-0.00008639"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.14293185"
                        y3="-0.2337427"
                        z3="-0.00003414"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.27814158"
                        y3="-2.94776441"
                        z3="0.000109"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.01881023"
                        y3="2.94732946"
                        z3="0.00007809"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.44136152"
                        y3="2.34265086"
                        z3="0.88949139"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.44107584"
                        y3="2.34273405"
                        z3="-0.88985069"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.22501541"
                        y3="-2.54385503"
                        z3="0.00005803"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.53390591"
                        y3="0.75863568"
                        z3="-0.00009409"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033104</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H8O)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.08819"
                        y3="-0.79211"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.18285"
                        y3="0.54244"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.22162"
                        y3="0.77329"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.6746"
                        y3="-0.7983"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.36136"
                        y3="1.4021"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.05456"
                        y3="-0.3717"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.14027"
                        y3="-1.93781"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.80562"
                        y3="2.17483"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.53266"
                        y3="-1.69495"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46271"
                        y3="0.57417"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.38755"
                        y3="2.48995"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.14293"
                        y3="-0.23374"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.27814"
                        y3="-2.94776"
                        z3="0.00011"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.01881"
                        y3="2.94733"
                        z3="0.00008"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.44136"
                        y3="2.34265"
                        z3="0.88949"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.44108"
                        y3="2.34273"
                        z3="-0.88985"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.22501"
                        y3="-2.54386"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.53391"
                        y3="0.75864"
                        z3="-0.00009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <formula concise="C 9 H 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</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/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/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-10008.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=000033104-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033104</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.000851 0.000203 0.005877 0.001475</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.785363e-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">479.0921792290</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">116</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.088194"
                                 y3="-0.792106"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.182854"
                                 y3="0.542443"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.221615"
                                 y3="0.773287"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.674598"
                                 y3="-0.7983"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.361364"
                                 y3="1.402097"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.054564"
                                 y3="-0.371704"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.140268"
                                 y3="-1.937808"
                                 z3="0.000057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.805615"
                                 y3="2.174834"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.532664"
                                 y3="-1.69495"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.46271"
                                 y3="0.574172"
                                 z3="-0.000061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.387553"
                                 y3="2.489946"
                                 z3="-0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.142932"
                                 y3="-0.233743"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.278142"
                                 y3="-2.947764"
                                 z3="0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.01881"
                                 y3="2.947329"
                                 z3="0.000078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.441362"
                                 y3="2.342651"
                                 z3="0.889491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.441076"
                                 y3="2.342734"
                                 z3="-0.889851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.225015"
                                 y3="-2.543855"
                                 z3="0.000058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.533906"
                                 y3="0.758636"
                                 z3="-0.000094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 2.326229 0.000000 3.661324 1.423314 0.000000 1.413610 1.428077 2.462826 0.000000 2.311452 1.458729 2.658417 2.305080 0.000000 4.164034 2.416962 1.415913 2.762301 3.849017 0.000000 2.505729 2.501210 2.918792 1.400887 3.661948 2.473300 0.000000 4.895353 2.572685 1.518351 3.871819 3.259889 2.558678 4.437027 0.000000 3.731721 2.819385 2.487759 2.382433 4.238761 1.422448 1.413417 3.879398 0.000000 1.416678 2.280077 3.689702 2.254113 1.377833 4.615241 3.617394 4.558587 4.594772 0.000000 3.356004 2.289993 3.123248 3.364650 1.088164 4.476294 4.683935 3.208678 5.103040 2.196851 0.000000 5.260841 3.415160 2.169232 3.859049 4.792145 1.097077 3.452510 2.754934 2.174417 5.663563 5.286187 0.000000 2.814809 3.491508 4.011919 2.185720 4.482707 3.475285 1.093196 5.530195 2.201945 4.144439 5.549728 4.366882 0.000000 4.861774 2.688396 2.183481 4.110641 2.837776 3.476890 4.963507 1.102638 4.670632 4.213414 2.449445 3.825064 6.036075 0.000000 5.579850 3.304318 2.177607 4.512864 4.017044 2.882458 4.940491 1.106201 4.233096 5.288548 3.933654 2.814474 6.014582 1.783352 0.000000 5.579731 3.304214 2.177612 4.512802 4.016852 2.882597 4.940516 1.106204 4.233200 5.288351 3.933415 2.814713 6.014611 1.783353 1.779342 0.000000 4.655362 3.914469 3.465580 3.384482 5.332228 2.178828 2.171051 4.737291 1.095440 5.629996 6.195950 2.485797 2.535535 5.622102 4.971503 4.971657 0.000000 2.120114 3.358019 4.755544 3.255717 2.265829 5.701637 4.557452 5.524138 5.629406 1.086963 2.757583 6.750184 4.933295 5.051495 6.245342 6.245114 6.638646 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H8O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.188834"
                                 y3="0.608519"
                                 z3="-0.000046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.155408"
                                 y3="-0.521313"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.265425"
                                 y3="-0.605312"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.783497"
                                 y3="0.761227"
                                 z3="-0.000034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.238447"
                                 y3="-1.498511"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.975185"
                                 y3="0.619861"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.091154"
                                 y3="1.979072"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.991577"
                                 y3="-1.938764"
                                 z3="0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.318917"
                                 y3="1.881872"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.41969"
                                 y3="-0.789223"
                                 z3="0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.151718"
                                 y3="-2.583213"
                                 z3="0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="3.071991"
                                 y3="0.595475"
                                 z3="0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.612011"
                                 y3="2.94021"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.289096"
                                 y3="-2.788664"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.641296"
                                 y3="-2.039769"
                                 z3="-0.889509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.64102"
                                 y3="-2.039881"
                                 z3="0.889833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.919531"
                                 y3="2.797979"
                                 z3="-0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.465991"
                                 y3="-1.083744"
                                 z3="0.000076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">124.09570000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1353225 1.4370258 0.8636464</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= 2926 NPrTT= 15112 LenC2= 2843 LenP2D= 10506.</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= 116 RedAO= T EigKep= 5.59D-04 NBF= 116</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116</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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18.</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">-422.258836751916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.289771458618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030934706702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.364476036812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074704578194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.154651444832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.209824591980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.391590417111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236938972280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410481889399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018891472287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410974944388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000493054989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410987779124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012834737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410989532669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001753545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410971924754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017607915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410971896859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410972071702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410972125962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410972135962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410972136473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410972136551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-422.410972136551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-422.410972137</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.202983659544e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.941129099551e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.193275822314e+02</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=24061812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       60538 IEndB=       60538 NGot=   939524096 MDV=   916435268</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   916435268 LenY=   916421371</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=   6786 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523796 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=24057666.</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= 6786 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 4.97D-15 1.75D-09 XBig12= 3.18D+02 1.32D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 8.34D+01 1.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 8.77D-01 1.12D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 4.65D-04 2.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 4.46D-08 3.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 3.50D-12 2.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 7.30D-16 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 263 with 57 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 94.11 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">126.375 6.698 111.360 0.000 -0.002 44.587</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">268.828 6.884 222.634 0.000 -0.006 66.337</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">PT461.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 22:29:42 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-18.82286 -9.95886 -9.95803 -9.92089 -9.91567 -9.91138 -9.90928 -9.90802 -9.90120 -9.89560 -1.01016 -0.78182 -0.72747 -0.69689 -0.66832 -0.62135 -0.56538 -0.53961 -0.51719 -0.46366 -0.44002 -0.43010 -0.39596 -0.39037 -0.37804 -0.37080 -0.36274 -0.35016 -0.32905 -0.31400 -0.30040 -0.29699 -0.25972 -0.21283 -0.19607</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="81">-0.05246 -0.02671 0.00970 0.07205 0.09072 0.09465 0.10720 0.11943 0.12680 0.14229 0.14753 0.15023 0.15877 0.18384 0.18954 0.21180 0.22636 0.23272 0.24109 0.24439 0.27480 0.27640 0.28916 0.30053 0.31948 0.33571 0.34783 0.35202 0.35686 0.36481 0.37252 0.38121 0.38432 0.38775 0.41800 0.42246 0.43044 0.43134 0.44911 0.45806 0.49713 0.52283 0.54029 0.57541 0.60260 0.61926 0.66127 0.69635 0.72066 0.72190 0.74822 0.77102 0.85253 0.85952 0.91079 0.91977 0.95147 0.96982 1.01973 1.04217 1.06585 1.08519 1.12340 1.13945 1.16082 1.17867 1.23754 1.27931 1.33961 1.43506 1.75536 22.27789 22.46377 22.54565 22.57395 22.62052 22.63895 22.67786 22.71276 22.78808 41.52394</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">O C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.238336 0.085142 0.333783 0.183930 -0.369071 -0.371964 -0.364437 -0.801003 -0.205889 -0.173249 0.255659 0.227046 0.251820 0.227345 0.235677 0.235681 0.226754 0.261111</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.238336 0.085142 0.333783 0.183930 -0.113411 -0.144917 -0.112617 -0.102301 0.020865 0.087862</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.46799482e-01 -5.15632840e-01 4.12908034e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.26375221e+02 6.69847768e+00 1.11360160e+02 1.60241294e-04 -2.33510280e-03 4.45873960e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-104.3188 -10.4052 -6.2438 -0.0004 0.0006 0.0010 12.9439 168.7547 216.8377</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="48">-104.3162 168.7541 216.8362 262.4192 262.6082 443.9355 489.6068 496.0170 572.9126 576.6796 584.8129 654.9053 734.8474 763.8773 782.2983 811.5566 863.0663 878.7122 892.9778 939.7375 963.7014 990.3878 1010.9001 1039.0308 1067.4602 1127.9097 1162.3966 1179.5635 1238.6661 1263.9774 1323.2585 1395.1215 1402.4702 1419.3718 1472.1113 1472.6723 1482.0795 1522.4509 1604.5365 1621.2260 2979.6382 3055.6757 3091.4303 3121.8331 3148.9177 3177.3566 3220.4284 3261.6755</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">1.0233 3.4337 4.3348 2.9570 3.7658 3.9525 5.5218 3.4185 5.4554 3.8035 3.6032 6.1368 1.7896 1.3857 1.9183 5.8510 1.3634 4.5932 1.3358 2.5100 1.3156 2.3775 2.9084 1.5290 1.6031 1.4417 1.4568 1.8843 2.4157 2.0440 2.1790 1.4069 2.2042 5.5416 1.0455 1.2201 2.6538 4.7815 7.0277 8.0044 1.0378 1.0977 1.0978 1.0880 1.0922 1.0974 1.0920 1.1071</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0066 0.0576 0.1201 0.1200 0.1530 0.4589 0.7799 0.4955 1.0550 0.7453 0.7261 1.5508 0.5694 0.4764 0.6917 2.2705 0.5984 2.0896 0.6276 1.3060 0.7199 1.3740 1.7511 0.9725 1.0763 1.0806 1.1598 1.5447 2.1837 1.9240 2.2480 1.6134 2.5544 6.5777 1.3349 1.5590 3.4345 6.5298 10.6602 12.3956 5.4287 6.0390 6.1815 6.2476 6.3809 6.5274 6.6725 6.9395</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.3907 0.0026 7.2428 0.2009 6.5992 8.3089 1.8725 0.4517 0.5597 1.2457 0.3227 0.3130 6.6802 130.4700 13.6669 5.1928 6.4572 0.8116 0.0792 3.9542 1.6690 5.2937 32.5221 7.4551 9.6029 37.1255 5.8872 3.4174 5.9460 2.3709 9.4429 6.9261 18.4272 9.7422 12.2177 16.2345 17.9036 6.8835 7.7828 6.8071 30.1511 19.1399 18.5227 12.9073 17.7723 9.6257 2.1190 0.9607</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.55 -0.45 -0.23 -0.31 0.45 0.23 -0.31 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.11 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.42 0.00 0.00 -0.19 0.00 0.00 0.24 0.00 0.00 0.44 0.04 -0.23 0.30 -0.04 0.23 0.30 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 0.31 0.00 0.00 0.12 0.00 0.00 0.24 0.00 0.00 0.06 0.00 0.00 -0.16 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 -0.25 0.00 0.00 0.01 0.00 0.00 -0.43 0.00 0.00 0.04 0.00 0.00 -0.08 -0.08 0.09 -0.13 0.08 -0.09 -0.13 0.00 0.00 -0.35 0.00 0.00 -0.57 0.01 0.07 0.00 -0.05 -0.10 0.00 -0.02 -0.06 0.00 0.01 -0.05 0.00 -0.16 0.00 0.00 -0.04 -0.05 0.00 0.01 -0.05 0.00 0.29 0.10 0.00 0.00 -0.04 0.00 -0.11 0.10 0.00 -0.27 -0.01 0.00 -0.04 -0.07 0.00 -0.02 -0.07 0.00 0.54 -0.10 0.00 0.32 0.30 0.00 0.32 0.30 0.00 0.01 -0.05 0.00 -0.13 0.19 0.00 0.00 0.00 0.20 0.00 0.00 0.05 0.00 0.00 0.15 0.00 0.00 0.10 0.00 0.00 -0.18 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.37 0.00 0.00 0.35 0.00 0.00 -0.50 0.00 0.00 -0.22 -0.03 0.17 -0.12 0.03 -0.17 -0.12 0.00 0.00 -0.34 0.00 0.00 -0.06 0.20 0.06 0.00 0.08 -0.16 0.00 0.10 -0.01 0.00 0.14 -0.14 0.00 -0.08 -0.04 0.00 -0.07 0.14 0.00 -0.13 -0.04 0.00 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.01 0.14 0.00 -0.29 -0.06 0.00 -0.07 0.29 0.00 -0.38 -0.18 0.00 -0.26 0.06 0.00 -0.08 -0.28 0.00 -0.08 -0.28 0.00 -0.21 0.17 0.00 -0.03 0.29 0.00 -0.03 0.06 0.00 0.08 0.13 0.00 0.07 -0.21 0.00 -0.06 0.14 0.00 0.15 0.16 0.00 -0.13 -0.10 0.00 -0.18 0.17 0.00 0.19 -0.28 0.00 -0.21 -0.09 0.00 0.09 0.04 0.00 0.26 0.17 0.00 -0.13 0.12 0.00 -0.11 0.21 0.00 0.26 -0.34 0.00 0.20 -0.21 0.00 0.20 -0.21 0.00 -0.09 -0.17 0.00 0.12 -0.07 0.00 0.00 0.00 -0.10 0.00 0.00 -0.12 0.00 0.00 0.27 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.49 0.00 0.00 -0.19 -0.12 0.26 -0.13 0.12 -0.26 -0.13 0.00 0.00 -0.45 0.00 0.00 0.34 0.25 -0.04 0.00 -0.09 -0.03 0.00 -0.27 -0.07 0.00 0.14 0.06 0.00 0.09 -0.10 0.00 -0.31 -0.12 0.00 0.02 0.15 0.00 -0.10 0.14 0.00 -0.01 0.01 0.00 0.17 -0.02 0.00 0.19 -0.09 0.00 -0.32 -0.28 0.00 -0.04 0.12 0.00 0.17 -0.08 0.00 -0.06 0.35 0.01 -0.06 0.35 -0.01 0.22 -0.14 0.00 0.14 0.12 0.00 0.00 0.00 0.13 0.00 0.00 0.09 0.00 0.00 0.25 0.00 0.00 -0.26 0.00 0.00 -0.06 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 0.18 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.59 0.00 0.00 0.06 0.00 0.00 -0.12 -0.13 0.23 -0.10 0.13 -0.23 -0.10 0.00 0.00 0.44 0.00 0.00 -0.07 0.00 0.00 0.19 0.00 0.00 -0.15 0.00 0.00 0.01 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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000229507 -0.000059689 0.000001611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000060548 0.000850795 0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000542148 0.000044690 -0.000005746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000222160 0.000106262 -0.000001016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000167778 -0.000262395 -0.000000491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000202993 -0.000105908 -0.000000799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000103148 0.000075287 0.000001491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004335 0.000284674 0.000006242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000073199 -0.000001771 -0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000092886 0.000055843 0.000000195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000038526 0.000054111 -0.000000296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000117803 0.000022780 -0.000000129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000084868 0.000025639 -0.000035942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000085682 0.000025632 0.000036286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000080770 -0.000005195 -0.000000379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000049920 -0.000281550 0.000000691</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.182854"
                        y3="0.542443"
                        z3="-0.000035"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.221615"
                        y3="0.773287"
                        z3="-0.000051"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.674598"
                        y3="-0.7983"
                        z3="0.000016"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.361364"
                        y3="1.402097"
                        z3="-0.000046"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.054564"
                        y3="-0.371704"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.140268"
                        y3="-1.937808"
                        z3="0.000057"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.805615"
                        y3="2.174834"
                        z3="-0.000084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.532664"
                        y3="-1.69495"
                        z3="0.000026"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46271"
                        y3="0.574172"
                        z3="-0.000061"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.387553"
                        y3="2.489946"
                        z3="-0.000086"/>
                  <atom elementType="H"
                        id="a12"
                        x3="3.142932"
                        y3="-0.233743"
                        z3="-0.000034"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.278142"
                        y3="-2.947764"
                        z3="0.000109"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.01881"
                        y3="2.947329"
                        z3="0.000078"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.441362"
                        y3="2.342651"
                        z3="0.889491"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.441076"
                        y3="2.342734"
                        z3="-0.889851"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.225015"
                        y3="-2.543855"
                        z3="0.000058"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.533906"
                        y3="0.758636"
                        z3="-0.000094"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">124.09570000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H8O/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,9,6,7,5,10,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3CC3C3HHHHHHHH/rB:;s2;s1s2;s2;s3;s4;s3;s6s7;s1s5;s5;s6;s7;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
